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BLA1_KLEPN_19_286_tazobactam2

Beta-lactamase SHV-1 [Class-A beta-lactamase family]

Composition of the binding site

Protein chains monomer [domain annotation]
A1 (BLA1_KLEPN):R: Substrate binding (230:232)
65, 66, 69, 100, 101, 103, 125, 126, 128, 162:167, 212:216, 233:235, 239, 266, 270
65, 66, 69, 100, 101, 103, 125, 126, 128, 162:167, 212:216, 230:235, 239, 266, 270
Cofactors (cF):ma4

Full PDB list

1n9b, 1ong, 1q2p, 1rcj, 1shv, 1tdg, 1tdl, 1vm1, 2a3u, 2a49, 2g2u, 2g2w, 2h0t, 2h0y, 2h10, 2h5s, 2zd8, 3c4o, 3c4p, 3d4f, 3mke, 3mkf, 3mxr, 3mxs, 3n4i, 3oph, 3opl, 3opp, 3opr, 3v50, 3v5m, 4fcf, 4fd8, 4fh2, 4fh4, 4gd6, 4gd8, 4gdb, 4jpm, 4mbf, 4mbh, 4mbk, 4r3b, 4zam, 5ee8 (redundant Pocketome entry)

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1 cF
M
6
5
S
6
6
K
6
9
D
1
0
0
Y
1
0
1
P
1
0
3
M
1
2
5
S
1
2
6
N
1
2
8
E
1
6
2
T
1
6
3
E
1
6
4
L
1
6
5
N
1
6
6
V
2
1
2
A
2
1
3
P
2
1
5
L
2
1
6
K
2
3
0
T
2
3
1
G
2
3
2
A
2
3
3
G
2
3
4
E
2
3
5
R
2
3
9
M
2
6
6
N
2
7
0
[1]1n9b.a none . . . . . . . . . . . . . . . . . . . . . . S . . . . ma4
[1]1ong.a wy421 . * . . . . . . . . . . . . . . . . . . . . . . . . . ma4
[1]1q2p.a wy223 . * . . . . . . . . . . . . . . . . . . . . . . . . . ma4
[1]1rcj.a tbi20 . * . . . . . . . A . . . . . . . . . . . . . . . . . ma4
[1]1tdg.a tbe20 . . . . . . . G . . . . . . . . . . . . . . . . . . . ma4
[1]1tdl.a none . . . . . . . G . . . . . . . . . . . . . . . . . . . ma4
[1]1vm1.a akr,tbe25 . * . . . . . * . . . . . . . . . . . . . . . . . . . ma4
[1]2a3u.a tsl15 . * . . . . . . . A . . . . . . . . . . . . . . . . . ma4
[1]2a49.a tem11 . * . . . . . . . A . . . . . . . . . . . . . . . . . ma4
[1]2g2u.a AGDY-GF44 . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]2g2w.a AAGDYY-D54 . . . K . . . . . . . . . . . . . . . . . . . . . . .
[1]2h0t.a tem11 V . . . . . . . . A . . . . . . . . . . . . . . . . . ma4
[1]2h0y.a esa,tsl21 V * . . . . . . . A . . . . . . . . . . . . . . . . . ma4
[1]2h10.a tbe20 V * . . . . . . . A . . . . . . . . . . . . . . . . . ma4
[1]2h5s.a sa224 . * . . . . . . . . . . . . . . . . . . . . . . . . . ma4
[1]2zd8.a mer17 . * . . . . . . . . . . . . . . . . . . . . . . . . . ma4
[1]3c4o.a AGDY-F40 . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]3d4f.a ln134 . * . . . . . . . . . . . . . . . . . . . . . . . . . ma4
[1]3mke.a cb422 . . . . . . . . . . . . . . . . . . . . . . . . . . . ma4
[1]3mkf.a cz728 . * . . . . . . . . . . . . . . . . . . . . . . . . . ma4
[1]3mxr.a cz830 . * . . . . . . . . . . . . . . . . . . . . . . . . . ma4
[1]3mxs.a cz929 . * . . . . . . . . . . . . . . . . . . . . . . . . . ma4
[1]3n4i.a AGDY-F40 . . . E . . . . . . . . . . . . . . . . . . . . . . .
[1]3oph.a none . . . . . . . . . . . . . . . . . . . . . . . . . . . ma4
[1]3v50.a sa224 . * . . . . . G . . . . . . . . . . . . . . . . . . . ma4
[1]3v5m.a none V . . . . . . . . . . . . . . . . . . . . . . . . . . ma4
[1]4fcf.a tau7 . . . . . . . . . . . . . . . . . . R . . . . . . . . ma4
[1]4fd8.a none . C . . . . . . . . . . . . . . . . . . . . . . . . . ma4
[1]4fh2.a 0rn15 . C . . . . . . . . . . . . . . . . . . . . . . . . . ma4
[1]4gd6.a 17k32 . * . . . . . . . . . . . . . . . . . . . . . . . . . ma4
[1]4gd8.a mxf29 . * . . . . . . . . . . . . . . . . . . . . . . . . . ma4
[1]4gdb.a 17o20 . * . . . . . . . . . . . . . . . . . . . . . . . . . ma4
[1]4jpm.a 1og27 . * . . . . . . . . . . . . . . . . . . . . . . . . . ma4
[1]4mbf.a 2aw25 . * . . . . . . . . . . . . . . . . . . . . . . . . . ma4
[1]4mbh.a 0rj6 . * . . . . . . . A . . . . . . . . . . . . . . . . . ma4
[1]4mbk.a sa224 . * . . . . . . . . . . . . . . . . R . . . . . . . . ma4
[1]4r3b.a 3ge17 . * . . . . . . . . . . . . . . . . . . . . . . . . . ma4
[1]4zam.a nxl17 . * . . . . . . . . . . . . . . . . . . . . . . . . . ma4
[1]5ee8.a zxm22 . * . . . . . . . . . . . . . . . . . . . . . . . . . ma4

Legend

B backbone contact  S side chain contact  F BB + SCh
.
 no contact C covalent bond
X mutation to X * complex cases - deletion
M contact with cofactors/metals (if any)

Site contact map

[download in TSV format]
   
PDB.ch
A1 cF
M
6
5
S
6
6
K
6
9
D
1
0
0
Y
1
0
1
P
1
0
3
M
1
2
5
S
1
2
6
N
1
2
8
E
1
6
2
T
1
6
3
E
1
6
4
L
1
6
5
N
1
6
6
E
1
6
7
V
2
1
2
A
2
1
3
G
2
1
4
P
2
1
5
L
2
1
6
K
2
3
0
T
2
3
1
G
2
3
2
A
2
3
3
G
2
3
4
E
2
3
5
R
2
3
9
M
2
6
6
N
2
7
0
[1]1n9b.a . . . . * . . * . . . . . . . * . . . * . . . . S * . . . ma4
[1]1ong.a . * . . * . . * . . . . . . . * . . . * . . . . . . . . . ma4
[1]1q2p.a . * . . * . . * . . . . . . . * . . . * . . . . . . . . . ma4
[1]1rcj.a . * . . * . . * . A . . . . . * . . . * . . . . . . . . . ma4
[1]1tdg.a . * . . * . . G . . . . . . . . . . . * . . . . . . . . . ma4
[1]1tdl.a . * . . * . . G . . . . . . . * . . . * . . . . . . . . . ma4
[1]1vm1.a . * . . * . . * . . . . . . . . . . . . . . . . . . . . . ma4
[1]2a3u.a . * . . * . . * . A . . . . . . . . . . . . . . . . . . . ma4
[1]2a49.a . * . . * . . * . A . . . . . . . . . * . . . . . . . . . ma4
[1]2g2u.a . . . . * . . * . . * . . . . . . . * . . . . . . . . . .
[1]2g2w.a . . . K * . . * . . . . . . . . . . * . . . . . . . . . .
[1]2h0t.a V * . . * . . * . A . . . . . . . . . * . . . . . . . . . ma4
[1]2h0y.a V * . . * . . * . A . . . . . . . . . . . . . . . . . . . ma4
[1]2h10.a V * . . * . . * . A . . . . . . . . . * . . . . . . . . . ma4
[1]2h5s.a . * . . * . . * . . . . . . . * . . . * . . . . . . . . . ma4
[1]2zd8.a . * . . * . . . . . . . . . . . . . . . . . . . . . . . . ma4
[1]3c4o.a . . . . * . . * . . . . . . . . . . * . . . . . . . . . .
[1]3d4f.a . * . . * . . . . . . . . . . . . . . . . . . . . . . . . ma4
[1]3mke.a . * . . * . . * . . . . . . . . . . . . . . . . . . . . . ma4
[1]3mkf.a . * . . * . . * . . . . . . . * . . . . . . . . . . . . . ma4
[1]3mxr.a . * . . * . . * . . . . . . . * . . . . . . . . . . . . . ma4
[1]3mxs.a . * . . * . . * . . . . . . . * . . . . . . . . . . . . . ma4
[1]3n4i.a . . . E * . . * . . . . . . . . . . * . . . . . . . . . .
[1]3oph.a . . . . * . . * . . . . . . . . . . . . . . . . . . . . . ma4
[1]3v50.a . * . . * . . G . . . . . . . * . . . * . . . . . . . . . ma4
[1]3v5m.a V * . . * . . * . . . . . . . . . . . * . . . . . . . . . ma4
[1]4fcf.a . . . . * . . * . . . . . . . * . . . . R . . . . . . . . ma4
[1]4fd8.a . C . . * . . * . . . . . . . . . . . . . . . . . . . . . ma4
[1]4fh2.a . C . . * . . * . . . . . . . * . . . . . . . . . . . . . ma4
[1]4gd6.a . * . . * . . . . . . . . . . . . . . . . . . . . . . . . ma4
[1]4gd8.a . * . . * . . . . . . . . . . . . . . . . . . . . . . . . ma4
[1]4gdb.a . * . . . . . * . . . . . . . . . . . . . . . . . . . . . ma4
[1]4jpm.a . * . . * . . * . . . . . . . * . . . * . . . . . . . . . ma4
[1]4mbf.a . * . . * . . * . . . . . . . * . . . * . . . . . . . . . ma4
[1]4mbh.a . * . . * . . * . A . . . . . * . . . * . . . . . . . . . ma4
[1]4mbk.a . * . . * . . * . . . . . . . * . . . . R . . . . . . . . ma4
[1]4r3b.a . * . . * . . * . . . . . . . * . . . . . . . . . . . . . ma4
[1]4zam.a . * . . * . . * . . . . . . . . . . . . . . . . . . . . . ma4
[1]5ee8.a . * . . * . . * . . . . . . . * . . . . . . . . . . . . . ma4

Legend

B backbone contact  S side chain contact  F BB + SCh
.
 no contact C covalent bond
X X X X X  clash
X mutation to X * complex cases - deletion
M contact with cofactors/metals (if any)

Pocket-ligand steric compatibility

Ligands (x) vs pockets (y) colored by number of steric clashes

zoom: [−] [+]; [view as image]; [download as text]

pocketligand
≥10
9
8
7
6
5
4
3
2
1
0
1n9b.a is apo
1ong.a:wy4
1q2p.a:wy2
1rcj.a:tbi
1tdg.a:tbe
1tdl.a is apo
1vm1.a:akr,tbe
2a3u.a:tsl
2a49.a:tem
2g2u.a:AGDY-GF
2g2w.a:AAGDYY-D
2h0t.a:tem
2h0y.a:esa,tsl
2h10.a:tbe
2h5s.a:sa2
2zd8.a:mer
3c4o.a:AGDY-F
3d4f.a:ln1
3mke.a:cb4
3mkf.a:cz7
3mxr.a:cz8
3mxs.a:cz9
3n4i.a:AGDY-F
3oph.a is apo
3v50.a:sa2
3v5m.a is apo
4fcf.a:tau
4fd8.a is apo
4fh2.a:0rn
4gd6.a:17k
4gd8.a:mxf
4gdb.a:17o
4jpm.a:1og
4mbf.a:2aw
4mbh.a:0rj
4mbk.a:sa2
4r3b.a:3ge
4zam.a:nxl
5ee8.a:zxm
[1] 1n9b.a
-
0.6 0.6 0.5 0.4 - 1.1 0.6 0.9 1.6 0.3 1.3 0.5 0.5 0.5 0.6 1.8 1.1 0.5 0.5 0.6 1.6 1.1 - 1.6 - 0 - 0.1 1.8 1.7 1.9 0.4 0.6 0.4 0.5 0.5 0.5 0.6
[1] 1ong.a -
0.6
0.6 0.8 0.8 - 1.5 0.8 0.8 1.4 0.2 0.8 0.8 0.6 1.0 0.8 1.2 1.3 0.5 0.7 0.7 0.6 1.4 - 1.8 - 0 - 0.4 1.7 1.4 1.8 0.8 0.8 0.8 0.6 0.8 0.8 0.8
[1] 1q2p.a - 0.7
0.6
0.6 0.8 - 1.4 1.0 0.8 1.2 0.2 0.8 0.9 0.6 0.8 0.9 0.7 1.3 0.5 0.7 0.7 0.6 1.3 - 1.8 - 0 - 0.4 1.8 1.4 2.2 0.8 0.7 0.8 0.6 0.8 0.8 0.8
[1] 1rcj.a - 0.8 0.9
0.8
0.8 - 1.6 0.8 0.9 1.5 0.2 0.9 0.6 0.6 0.9 0.8 1.3 1.4 0.4 1.0 1.1 1.0 1.6 - 1.7 - 0 - 0.4 1.8 1.4 2.2 0.8 0.6 0.8 0.6 0.9 0.9 0.9
[1] 1tdg.a - 0.8 0.9 0.8
0.8
- 0.9 0.8 0.6 1.5 0.2 0.6 0.8 0.7 0.6 0.9 1.0 1.3 0.4 0.5 0.7 0.5 1.5 - 0.6 - 0 - 0.4 1.8 1.4 2.0 0.8 0.6 0.6 0.6 0.9 0.8 0.5
[1] 1tdl.a - 0.9 0.9 0.7 0.2
-
0.6 0.7 0.4 1.6 0.2 0.4 0.8 0.7 0.5 0.7 1.3 0.9 0.5 0.6 0.6 0.7 1.8 - 0.8 - 0 - 0.1 1.6 1.1 2.2 0.5 0.9 0.4 0.5 0.5 0.5 0.5
[1] 1vm1.a - 0.8 0.8 0.5 1.0 -
1.5
0.7 0.6 1.4 0.2 0.6 0.8 0.4 0.7 0.7 1.2 1.3 0.4 0.5 0.5 0.5 1.9 - 1.5 - 0 - 0.3 1.7 1.5 2.5 0.6 0.5 0.6 0.4 0.6 0.6 0.5
[1] 2a3u.a - 0.9 0.8 0.8 0.6 - 1.5
0.7
0.8 1.0 0.3 0.8 0.6 0.6 0.9 1.0 0.7 1.4 0.6 0.6 0.6 0.6 1.3 - 2.0 - 0 - 0.4 1.5 1.5 2.5 0.8 1.0 0.8 0.6 0.8 0.9 0.8
[1] 2a49.a - 0.6 0.7 0.6 0.6 - 1.5 1.0
0.8
1.4 0.2 0.6 0.8 0.4 0.7 0.8 1.3 1.3 0.4 0.6 0.7 0.6 1.4 - 1.5 - 0 - 0.2 1.8 1.5 1.9 0.7 0.5 0.6 0.4 0.9 0.9 0.5
[1] 2g2u.a - 1.6 2.2 3.7 3.4 - 3.6 3.5 0.5
0
1.0 0.5 3.5 3.4 3.7 0.7 0 2.5 3.6 1.8 1.6 0.7 0.1 - 4.6 - 0 - 0.3 3.4 1.4 3.9 3.0 3.6 0.4 3.3 1.5 0.6 0.6
[1] 2g2w.a - 0.9 1.3 0.6 0.6 - 1.4 1.1 0.5 1.6
0
0.5 1.0 0.5 0.9 1.0 1.8 2.4 0.2 0.6 0.6 1.1 1.7 - 1.6 - 0 - 0 3.7 1.4 1.9 0.6 0.6 0.6 0.6 0.8 0.7 0.6
[1] 2h0t.a - 0.8 0.9 0.9 0.6 - 1.5 0.9 0.8 1.7 0.2
0.8
0.8 0.6 0.9 0.9 1.3 1.4 0.5 0.7 0.8 0.6 1.5 - 1.9 - 0.1 - 0.2 1.8 1.3 2.0 0.8 0.7 1.0 0.4 0.9 0.8 0.8
[1] 2h0y.a - 0.8 1.0 0.9 0.6 - 1.5 0.8 0.8 1.3 0.3 0.8
0.7
0.4 1.0 1.1 1.2 1.3 0.4 0.7 0.7 0.6 1.5 - 1.6 - 0 - 0.2 1.6 1.5 2.3 0.9 0.9 0.8 0.4 0.9 0.9 0.8
[1] 2h10.a - 1.0 1.0 0.8 0.6 - 1.5 0.8 0.8 1.5 0.2 0.8 0.6
0.8
0.8 0.8 1.1 1.4 0.5 0.7 0.8 0.6 1.4 - 2.0 - 0.1 - 0.4 1.7 1.2 1.9 0.8 0.8 0.8 0.6 0.8 0.8 0.8
[1] 2h5s.a - 0.7 1.1 0.6 0.6 - 1.6 0.8 0.9 1.0 0.3 0.7 0.8 0.4
0.7
0.8 0.7 1.5 0.4 0.7 0.7 0.8 1.2 - 1.6 - 0 - 0.4 1.8 1.4 2.8 0.8 0.7 0.6 0.4 0.9 1.0 0.6
[1] 2zd8.a - 1.5 1.7 3.5 4.1 - 2.6 2.9 0.7 0.3 0.7 0.6 2.7 3.2 3.5
0.6
0.1 1.1 3.8 1.3 1.0 0.5 0.2 - 3.0 - 0.1 - 0.3 1.5 1.2 3.7 3.2 3.5 0.7 3.3 1.6 0.6 0.6
[1] 3c4o.a - 1.7 2.3 4.1 3.8 - 3.7 2.8 0.5 0.1 1.2 0.4 3.2 4.0 4.0 0.6
0
3.4 3.7 1.9 2.1 0.6 0.1 - 4.8 - 0.1 - 0.3 3.6 1.5 2.5 3.0 3.6 0.4 3.3 1.1 0.7 0.5
[1] 3d4f.a - 0.8 0.7 0.7 0.8 - 1.0 1.0 0.6 1.5 0.2 0.6 0.9 0.7 0.6 0.7 1.3
0.9
0.4 0.5 0.5 0.5 1.4 - 1.0 - 0.1 - 0.3 1.1 0.8 1.8 0.6 0.7 0.6 0.6 0.6 0.7 0.4
[1] 3mke.a - 1.0 1.1 0.8 0.7 - 1.9 0.9 0.8 1.5 0.3 0.8 0.9 0.6 0.9 0.9 1.0 1.8
0.5
0.6 0.6 0.6 1.6 - 2.2 - 0 - 0.2 1.6 1.9 2.9 0.8 0.7 0.8 0.6 1.0 1.0 0.6
[1] 3mkf.a - 0.9 1.1 1.7 2.1 - 2.0 1.9 0.5 0.2 0.2 0.4 1.5 1.4 1.8 0.7 0 1.2 2.8
0.4
0.6 0.5 0.1 - 3.7 - 0 - 0.1 1.8 1.8 1.8 1.7 2.3 0.6 2.3 1.0 0.5 0.6
[1] 3mxr.a - 1.3 1.3 0.9 0.6 - 1.5 1.1 0.5 1.9 0.4 0.5 0.7 0.8 0.7 0.8 1.4 1.2 0.5 0.4
0.4
0.5 1.9 - 2.0 - 0 - 0.1 1.7 1.4 1.8 0.6 0.8 0.6 0.7 0.7 0.6 0.6
[1] 3mxs.a - 1.3 1.4 0.9 0.5 - 1.5 1.1 0.5 1.9 0.4 0.5 0.7 0.7 0.7 0.7 1.4 1.2 0.5 0.5 0.6
0.4
2.1 - 1.9 - 0 - 0.1 1.6 1.8 2.0 0.6 0.9 0.6 0.7 0.7 0.5 0.6
[1] 3n4i.a - 1.4 1.8 3.5 3.7 - 2.9 2.6 0.5 0 0.7 0.5 2.4 2.8 2.9 0.7 0.2 2.5 4.1 1.9 1.4 1.0
0
- 3.6 - 0 - 0.1 3.4 1.4 3.4 2.4 2.8 0.4 2.8 1.1 0.6 0.4
[1] 3oph.a - 0.5 0.6 0.5 0.5 - 1.3 0.7 0.4 1.6 0.2 0.4 0.6 0.4 0.6 0.7 1.5 1.1 0.2 0.5 0.5 0.6 1.6
-
1.5 - 0 - 0.1 1.6 1.6 1.9 0.4 0.5 0.5 0.3 0.5 0.5 0.3
[1] 3v50.a - 1.1 1.0 0.9 0.6 - 1.0 0.8 0.9 1.8 0.3 0.9 0.9 0.9 0.8 0.9 1.3 1.5 0.6 0.7 0.7 0.8 1.5 -
0.6
- 0 - 0.4 1.9 1.3 2.2 0.8 0.8 0.8 0.6 0.9 1.0 0.7
[1] 3v5m.a - 0.9 1.0 1.0 0.8 - 1.7 0.9 0.9 1.9 0.2 0.6 0.8 0.9 0.7 1.0 1.2 1.5 0.5 0.7 0.7 0.7 1.7 - 2.2
-
0.2 - 0.6 2.0 1.5 2.2 1.1 0.8 0.7 0.7 1.1 0.8 0.7
[1] 4fcf.a - 0.6 0.9 0.5 0.2 - 1.1 0.8 0.4 1.4 0.2 0.4 0.7 0.6 0.6 0.7 1.2 1.0 0.4 0.5 0.5 0.5 1.4 - 2.0 -
0
- 0 1.4 1.2 1.6 0.6 1.0 0.6 0.4 0.5 0.5 0.7
[1] 4fd8.a - 1.4 1.4 1.1 0.8 - 1.9 1.3 0.9 1.7 0.1 0.9 0.8 1.1 1.1 1.0 1.6 1.3 0.4 0.6 0.7 0.9 1.8 - 1.7 - 0.1
-
0.5 1.8 1.6 2.4 0.9 1.2 1.0 0.9 1.1 0.8 0.8
[1] 4fh2.a - 1.5 1.6 0.8 0.5 - 1.1 0.9 0.3 2.1 0.6 0.3 0.9 0.6 0.6 0.6 1.7 1.1 0.1 0.3 0.3 0.4 1.9 - 1.5 - 0.1 -
0
1.2 1.3 2.0 0.4 0.8 0.4 0.5 0.5 0.5 0.3
[1] 4gd6.a - 0.8 0.8 0.8 0.6 - 1.1 1.2 0.6 1.6 0.1 0.6 0.9 0.7 0.6 0.7 1.1 0.6 0.4 0.4 0.4 0.4 1.5 - 1.2 - 0.1 - 0.3
0.8
0.8 2.1 0.6 0.7 0.6 0.4 0.7 0.7 0.4
[1] 4gd8.a - 0.8 0.8 0.9 0.6 - 1.3 1.1 0.6 1.5 0.1 0.6 0.9 0.6 0.6 0.7 1.2 0.6 0.4 0.5 0.5 0.5 1.5 - 1.1 - 0.1 - 0.3 1.1
0.8
2.0 0.7 0.6 0.6 0.4 0.6 0.7 0.4
[1] 4gdb.a - 0.9 0.9 0.8 0.7 - 1.9 0.8 0.7 0.6 0.4 0.6 1.0 0.5 0.9 1.1 0.6 1.5 0.7 0.6 0.7 0.6 0.6 - 1.8 - 0.1 - 0.2 1.8 1.5
0.8
0.9 0.5 0.5 0.6 1.1 0.8 0.9
[1] 4jpm.a - 0.8 1.0 0.5 0.4 - 1.3 0.6 0.6 1.9 0.3 0.6 0.7 0.5 0.8 0.8 1.5 1.2 0.5 0.4 0.5 0.4 1.8 - 1.8 - 0 - 0.1 2.0 1.5 2.1
0.6
0.5 0.5 0.6 0.7 0.6 0.5
[1] 4mbf.a - 0.8 1.0 0.4 0.6 - 1.6 0.8 0.9 1.5 0.2 0.7 0.7 0.4 0.6 0.8 1.2 1.4 0.4 0.7 0.7 0.7 1.8 - 1.6 - 0 - 0.4 1.8 1.4 2.4 0.8
0.6
0.6 0.4 0.9 1.0 0.6
[1] 4mbh.a - 0.8 0.8 0.4 0.6 - 1.5 1.0 0.8 1.4 0.2 0.8 0.8 0.6 0.9 1.0 1.2 1.4 0.4 0.6 0.7 0.6 1.6 - 2.0 - 0 - 0.4 1.7 1.6 1.8 0.8 0.7
0.8
0.4 0.8 0.9 0.7
[1] 4mbk.a - 0.5 0.7 0.6 0.4 - 1.5 0.8 0.8 1.9 0.2 0.6 0.7 0.4 0.7 0.7 1.2 1.2 0.5 0.7 0.7 0.7 2.0 - 1.7 - 0 - 0.1 1.5 1.5 2.2 0.4 0.5 0.6
0.4
0.8 1.0 0.8
[1] 4r3b.a - 0.7 0.7 0.6 0.6 - 1.4 0.7 0.6 1.6 0.3 0.6 0.8 0.5 0.8 0.8 1.2 1.4 0.4 0.5 0.7 0.5 1.6 - 1.6 - 0 - 0.1 1.5 1.5 2.3 0.6 0.4 0.6 0.5
0.7
0.6 0.6
[1] 4zam.a - 1.4 1.2 0.8 0.7 - 1.5 0.8 0.6 1.9 0.4 0.6 0.7 0.5 0.7 0.9 1.3 1.2 0.4 0.5 0.6 0.5 1.9 - 2.0 - 0 - 0.1 1.6 1.4 2.5 0.6 0.7 0.5 0.5 0.7
0.6
0.6
[1] 5ee8.a - 1.0 0.9 0.8 0.4 - 1.4 1.0 0.7 1.1 0.3 0.5 1.1 0.7 0.8 0.7 0.7 1.2 0.5 0.5 0.8 0.7 1.2 - 1.9 - 0 - 0.1 1.6 1.5 2.7 0.6 0.7 0.6 0.7 0.9 0.7
0.5
[Pocket-ligand steric clashes matrix]

Pocket clash dissimilarity (1 cluster)

Pockets (x) vs pockets (y) colored by ligand clash profile difference

zoom: [−] [+]; [view as image]; [download as text]

pocketpocket
≥1.
.9
.8
.7
.6
.5
.4
.3
.2
.1
.0
1n9b.a
1ong.a
1q2p.a
1rcj.a
1tdg.a
1tdl.a
1vm1.a
2a3u.a
2a49.a
2g2u.a
2g2w.a
2h0t.a
2h0y.a
2h10.a
2h5s.a
2zd8.a
3c4o.a
3d4f.a
3mke.a
3mkf.a
3mxr.a
3mxs.a
3n4i.a
3oph.a
3v50.a
3v5m.a
4fcf.a
4fd8.a
4fh2.a
4gd6.a
4gd8.a
4gdb.a
4jpm.a
4mbf.a
4mbh.a
4mbk.a
4r3b.a
4zam.a
5ee8.a
[1] 1n9b.a
0
.07 .07 .07 .10 .14 .08 .09 .08 .27 .20 .09 .08 .08 .06 .18 .25 .11 .11 .11 .11 .10 .27 .06 .11 .10 .08 .10 .11 .13 .12 .11 .07 .07 .08 .09 .07 .10 .10
[1] 1ong.a .07
0
.03 .02 .06 .11 .04 .06 .04 .25 .21 .05 .04 .03 .02 .14 .25 .07 .08 .09 .08 .08 .27 .06 .07 .06 .05 .08 .10 .10 .08 .08 .04 .03 .04 .05 .03 .07 .07
[1] 1q2p.a .07 .03
0
.03 .07 .11 .05 .06 .04 .25 .21 .06 .05 .04 .02 .15 .26 .09 .07 .10 .10 .08 .27 .06 .07 .07 .06 .09 .11 .09 .08 .07 .06 .03 .04 .06 .04 .07 .08
[1] 1rcj.a .07 .02 .03
0
.07 .12 .05 .06 .03 .26 .21 .06 .04 .03 .02 .15 .26 .07 .09 .08 .08 .07 .28 .07 .07 .07 .07 .08 .10 .09 .08 .09 .06 .02 .04 .06 .05 .08 .07
[1] 1tdg.a .10 .06 .07 .07
0
.07 .06 .08 .06 .27 .23 .07 .07 .06 .06 .12 .28 .04 .10 .12 .12 .11 .29 .08 .02 .08 .09 .09 .12 .08 .06 .10 .08 .07 .07 .08 .07 .09 .11
[1] 1tdl.a .14 .11 .11 .12 .07
0
.11 .12 .10 .24 .26 .10 .12 .12 .10 .14 .29 .11 .10 .12 .11 .11 .29 .10 .06 .11 .10 .11 .11 .12 .11 .16 .07 .10 .10 .11 .09 .10 .08
[1] 1vm1.a .08 .04 .05 .05 .06 .11
0
.02 .04 .21 .20 .04 .02 .04 .03 .11 .23 .07 .04 .06 .06 .05 .23 .04 .07 .04 .06 .04 .08 .09 .07 .07 .03 .03 .04 .02 .03 .03 .06
[1] 2a3u.a .09 .06 .06 .06 .08 .12 .02
0
.05 .22 .21 .03 .02 .03 .04 .13 .23 .08 .06 .07 .07 .07 .26 .06 .09 .04 .06 .07 .10 .10 .08 .07 .06 .05 .04 .03 .04 .05 .07
[1] 2a49.a .08 .04 .04 .03 .06 .10 .04 .05
0
.22 .18 .02 .03 .03 .03 .13 .25 .06 .06 .09 .09 .08 .25 .04 .07 .06 .06 .06 .09 .08 .07 .06 .05 .04 .03 .06 .04 .05 .07
[1] 2g2u.a .27 .25 .25 .26 .27 .24 .21 .22 .22
0
.18 .21 .22 .23 .24 .17 .09 .26 .19 .18 .19 .20 .08 .22 .27 .22 .20 .21 .19 .24 .26 .24 .22 .24 .22 .21 .21 .19 .20
[1] 2g2w.a .20 .21 .21 .21 .23 .26 .20 .21 .18 .18
0
.19 .19 .21 .20 .27 .20 .20 .19 .21 .19 .19 .14 .16 .24 .22 .19 .18 .18 .20 .21 .22 .21 .21 .21 .21 .19 .20 .18
[1] 2h0t.a .09 .05 .06 .06 .07 .10 .04 .03 .02 .21 .19
0
.03 .03 .04 .12 .23 .08 .05 .08 .07 .08 .25 .04 .08 .03 .04 .06 .09 .10 .09 .07 .05 .05 .02 .04 .04 .04 .07
[1] 2h0y.a .08 .04 .05 .04 .07 .12 .02 .02 .03 .22 .19 .03
0
.03 .03 .12 .24 .06 .05 .08 .08 .07 .25 .03 .08 .06 .06 .06 .09 .08 .07 .06 .05 .04 .05 .04 .04 .04 .06
[1] 2h10.a .08 .03 .04 .03 .06 .12 .04 .03 .03 .23 .21 .03 .03
0
.04 .14 .25 .08 .07 .08 .08 .08 .28 .04 .09 .04 .04 .09 .12 .10 .08 .07 .06 .03 .03 .04 .06 .06 .08
[1] 2h5s.a .06 .02 .02 .02 .06 .10 .03 .04 .03 .24 .20 .04 .03 .04
0
.14 .24 .07 .07 .07 .07 .06 .26 .06 .05 .06 .06 .07 .09 .09 .07 .08 .04 .01 .03 .04 .03 .06 .06
[1] 2zd8.a .18 .14 .15 .15 .12 .14 .11 .13 .13 .17 .27 .12 .12 .14 .14
0
.19 .11 .13 .12 .13 .12 .19 .13 .13 .13 .15 .11 .12 .15 .13 .16 .13 .14 .15 .12 .13 .11 .13
[1] 3c4o.a .25 .25 .26 .26 .28 .29 .23 .23 .25 .09 .20 .23 .24 .25 .24 .19
0
.28 .24 .19 .20 .21 .10 .23 .28 .22 .22 .22 .20 .29 .30 .27 .22 .25 .23 .21 .22 .23 .22
[1] 3d4f.a .11 .07 .09 .07 .04 .11 .07 .08 .06 .26 .20 .08 .06 .08 .07 .11 .28
0
.10 .11 .11 .10 .28 .08 .06 .10 .09 .07 .11 .03 .02 .10 .09 .08 .08 .09 .07 .08 .09
[1] 3mke.a .11 .08 .07 .09 .10 .10 .04 .06 .06 .19 .19 .05 .05 .07 .07 .13 .24 .10
0
.09 .09 .07 .22 .05 .11 .07 .07 .07 .10 .08 .09 .10 .06 .07 .07 .06 .06 .05 .05
[1] 3mkf.a .11 .09 .10 .08 .12 .12 .06 .07 .09 .18 .21 .08 .08 .08 .07 .12 .19 .11 .09
0
.03 .02 .22 .08 .11 .07 .07 .07 .06 .13 .11 .13 .06 .08 .07 .04 .06 .08 .04
[1] 3mxr.a .11 .08 .10 .08 .12 .11 .06 .07 .09 .19 .19 .07 .08 .08 .07 .13 .20 .11 .09 .03
0
.02 .22 .08 .11 .07 .04 .07 .04 .13 .11 .12 .06 .08 .07 .04 .06 .07 .04
[1] 3mxs.a .10 .08 .08 .07 .11 .11 .05 .07 .08 .20 .19 .08 .07 .08 .06 .12 .21 .10 .07 .02 .02
0
.22 .07 .10 .07 .07 .06 .04 .12 .10 .12 .05 .06 .07 .04 .05 .07 .03
[1] 3n4i.a .27 .27 .27 .28 .29 .29 .23 .26 .25 .08 .14 .25 .25 .28 .26 .19 .10 .28 .22 .22 .22 .22
0
.23 .29 .26 .24 .22 .20 .27 .29 .29 .24 .26 .26 .25 .23 .24 .23
[1] 3oph.a .06 .06 .06 .07 .08 .10 .04 .06 .04 .22 .16 .04 .03 .04 .06 .13 .23 .08 .05 .08 .08 .07 .23
0
.10 .07 .03 .06 .07 .09 .08 .08 .05 .06 .06 .06 .04 .05 .06
[1] 3v50.a .11 .07 .07 .07 .02 .06 .07 .09 .07 .27 .24 .08 .08 .09 .05 .13 .28 .06 .11 .11 .11 .10 .29 .10
0
.09 .10 .09 .11 .10 .08 .12 .07 .05 .06 .08 .07 .10 .10
[1] 3v5m.a .10 .06 .07 .07 .08 .11 .04 .04 .06 .22 .22 .03 .06 .04 .06 .13 .22 .10 .07 .07 .07 .07 .26 .07 .09
0
.06 .07 .10 .12 .10 .10 .05 .06 .05 .04 .06 .06 .08
[1] 4fcf.a .08 .05 .06 .07 .09 .10 .06 .06 .06 .20 .19 .04 .06 .04 .06 .15 .22 .09 .07 .07 .04 .07 .24 .03 .10 .06
0
.08 .07 .11 .09 .08 .05 .06 .04 .04 .03 .06 .06
[1] 4fd8.a .10 .08 .09 .08 .09 .11 .04 .07 .06 .21 .18 .06 .06 .09 .07 .11 .22 .07 .07 .07 .07 .06 .22 .06 .09 .07 .08
0
.04 .09 .09 .10 .07 .07 .07 .07 .06 .06 .06
[1] 4fh2.a .11 .10 .11 .10 .12 .11 .08 .10 .09 .19 .18 .09 .09 .12 .09 .12 .20 .11 .10 .06 .04 .04 .20 .07 .11 .10 .07 .04
0
.13 .12 .13 .08 .10 .09 .08 .07 .07 .06
[1] 4gd6.a .13 .10 .09 .09 .08 .12 .09 .10 .08 .24 .20 .10 .08 .10 .09 .15 .29 .03 .08 .13 .13 .12 .27 .09 .10 .12 .11 .09 .13
0
.02 .12 .11 .10 .10 .11 .09 .10 .10
[1] 4gd8.a .12 .08 .08 .08 .06 .11 .07 .08 .07 .26 .21 .09 .07 .08 .07 .13 .30 .02 .09 .11 .11 .10 .29 .08 .08 .10 .09 .09 .12 .02
0
.11 .10 .08 .09 .08 .08 .09 .09
[1] 4gdb.a .11 .08 .07 .09 .10 .16 .07 .07 .06 .24 .22 .07 .06 .07 .08 .16 .27 .10 .10 .13 .12 .12 .29 .08 .12 .10 .08 .10 .13 .12 .11
0
.09 .09 .08 .09 .07 .06 .11
[1] 4jpm.a .07 .04 .06 .06 .08 .07 .03 .06 .05 .22 .21 .05 .05 .06 .04 .13 .22 .09 .06 .06 .06 .05 .24 .05 .07 .05 .05 .07 .08 .11 .10 .09
0
.03 .04 .04 .03 .04 .04
[1] 4mbf.a .07 .03 .03 .02 .07 .10 .03 .05 .04 .24 .21 .05 .04 .03 .01 .14 .25 .08 .07 .08 .08 .06 .26 .06 .05 .06 .06 .07 .10 .10 .08 .09 .03
0
.02 .04 .03 .06 .06
[1] 4mbh.a .08 .04 .04 .04 .07 .10 .04 .04 .03 .22 .21 .02 .05 .03 .03 .15 .23 .08 .07 .07 .07 .07 .26 .06 .06 .05 .04 .07 .09 .10 .09 .08 .04 .02
0
.04 .03 .06 .06
[1] 4mbk.a .09 .05 .06 .06 .08 .11 .02 .03 .06 .21 .21 .04 .04 .04 .04 .12 .21 .09 .06 .04 .04 .04 .25 .06 .08 .04 .04 .07 .08 .11 .08 .09 .04 .04 .04
0
.03 .04 .06
[1] 4r3b.a .07 .03 .04 .05 .07 .09 .03 .04 .04 .21 .19 .04 .04 .06 .03 .13 .22 .07 .06 .06 .06 .05 .23 .04 .07 .06 .03 .06 .07 .09 .08 .07 .03 .03 .03 .03
0
.04 .04
[1] 4zam.a .10 .07 .07 .08 .09 .10 .03 .05 .05 .19 .20 .04 .04 .06 .06 .11 .23 .08 .05 .08 .07 .07 .24 .05 .10 .06 .06 .06 .07 .10 .09 .06 .04 .06 .06 .04 .04
0
.06
[1] 5ee8.a .10 .07 .08 .07 .11 .08 .06 .07 .07 .20 .18 .07 .06 .08 .06 .13 .22 .09 .05 .04 .04 .03 .23 .06 .10 .08 .06 .06 .06 .10 .09 .11 .04 .06 .06 .06 .04 .06
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 0.7 Å)

Pockets (x) vs pockets (y) colored by RMSD of site residue backbone atoms

zoom: [−] [+]; [view as image]; [download as text]

pocketpocket
≥10 Å
9 Å
8 Å
7 Å
6 Å
5 Å
4 Å
3 Å
2 Å
1 Å
0 Å
1n9b.a
1ong.a
1q2p.a
1rcj.a
1tdg.a
1tdl.a
1vm1.a
2a3u.a
2a49.a
2g2u.a
2g2w.a
2h0t.a
2h0y.a
2h10.a
2h5s.a
2zd8.a
3c4o.a
3d4f.a
3mke.a
3mkf.a
3mxr.a
3mxs.a
3n4i.a
3oph.a
3v50.a
3v5m.a
4fcf.a
4fd8.a
4fh2.a
4gd6.a
4gd8.a
4gdb.a
4jpm.a
4mbf.a
4mbh.a
4mbk.a
4r3b.a
4zam.a
5ee8.a
[1] 1n9b.a
0
0.8 0.8 1.0 0.8 0.8 0.8 0.8 0.9 2.2 2.2 0.9 0.8 1.0 0.7 0.8 2.4 0.8 0.8 0.8 0.7 0.7 2.2 0.7 0.8 0.8 0.7 0.8 0.8 0.8 0.8 1.1 0.8 0.8 0.9 0.8 0.8 0.8 0.7
[1] 1ong.a 0.8
0
0.2 0.6 0.3 0.3 0.3 0.3 0.5 2.1 2.1 0.6 0.3 0.6 0.2 0.4 2.3 0.4 0.4 0.4 0.4 0.4 2.1 0.3 0.3 0.3 0.3 0.4 0.5 0.5 0.4 0.8 0.2 0.2 0.6 0.3 0.2 0.3 0.3
[1] 1q2p.a 0.8 0.2
0
0.6 0.2 0.2 0.3 0.3 0.5 2.2 2.1 0.6 0.3 0.6 0.2 0.4 2.3 0.4 0.4 0.4 0.4 0.4 2.2 0.3 0.3 0.3 0.2 0.4 0.5 0.5 0.4 0.8 0.2 0.2 0.6 0.2 0.2 0.3 0.3
[1] 1rcj.a 1.0 0.6 0.6
0
0.7 0.6 0.7 0.5 0.3 2.3 2.2 0.4 0.5 0.2 0.6 0.8 2.4 0.7 0.7 0.7 0.7 0.7 2.3 0.7 0.7 0.7 0.6 0.7 0.8 0.7 0.7 1.1 0.6 0.6 0.1 0.6 0.7 0.7 0.7
[1] 1tdg.a 0.8 0.3 0.2 0.7
0
0.2 0.3 0.3 0.6 2.2 2.1 0.6 0.3 0.6 0.2 0.3 2.3 0.3 0.4 0.4 0.4 0.4 2.2 0.2 0.2 0.2 0.2 0.2 0.4 0.4 0.3 0.8 0.2 0.2 0.7 0.3 0.2 0.3 0.3
[1] 1tdl.a 0.8 0.3 0.2 0.6 0.2
0
0.4 0.3 0.5 2.2 2.1 0.5 0.3 0.6 0.3 0.4 2.3 0.4 0.4 0.4 0.3 0.3 2.2 0.3 0.2 0.3 0.2 0.3 0.4 0.5 0.4 0.8 0.3 0.3 0.6 0.3 0.3 0.3 0.3
[1] 1vm1.a 0.8 0.3 0.3 0.7 0.3 0.4
0
0.4 0.6 2.2 2.1 0.6 0.4 0.7 0.3 0.4 2.3 0.4 0.3 0.3 0.3 0.3 2.2 0.2 0.4 0.3 0.3 0.3 0.4 0.4 0.4 0.8 0.3 0.3 0.7 0.3 0.3 0.3 0.4
[1] 2a3u.a 0.8 0.3 0.3 0.5 0.3 0.3 0.4
0
0.4 2.2 2.2 0.5 0.2 0.5 0.2 0.5 2.4 0.4 0.4 0.4 0.4 0.4 2.2 0.4 0.4 0.3 0.3 0.4 0.5 0.5 0.4 0.9 0.3 0.3 0.5 0.3 0.3 0.4 0.3
[1] 2a49.a 0.9 0.5 0.5 0.3 0.6 0.5 0.6 0.4
0
2.2 2.2 0.2 0.4 0.3 0.5 0.6 2.4 0.6 0.6 0.6 0.6 0.6 2.2 0.6 0.6 0.6 0.5 0.6 0.6 0.7 0.6 1.0 0.5 0.6 0.2 0.6 0.6 0.6 0.6
[1] 2g2u.a 2.2 2.1 2.2 2.3 2.2 2.2 2.2 2.2 2.2
0
0.3 2.2 2.2 2.3 2.2 2.2 0.3 2.2 2.3 2.2 2.2 2.2 0.1 2.1 2.2 2.2 2.2 2.2 2.2 2.3 2.2 2.3 2.1 2.2 2.3 2.2 2.1 2.1 2.2
[1] 2g2w.a 2.2 2.1 2.1 2.2 2.1 2.1 2.1 2.2 2.2 0.3
0
2.2 2.1 2.2 2.1 2.1 0.5 2.2 2.2 2.1 2.1 2.1 0.3 2.1 2.1 2.1 2.1 2.1 2.1 2.3 2.2 2.2 2.1 2.1 2.2 2.1 2.1 2.1 2.1
[1] 2h0t.a 0.9 0.6 0.6 0.4 0.6 0.5 0.6 0.5 0.2 2.2 2.2
0
0.4 0.3 0.6 0.6 2.4 0.6 0.6 0.6 0.6 0.6 2.2 0.6 0.6 0.5 0.5 0.6 0.6 0.7 0.6 1.0 0.5 0.6 0.3 0.6 0.6 0.6 0.6
[1] 2h0y.a 0.8 0.3 0.3 0.5 0.3 0.3 0.4 0.2 0.4 2.2 2.1 0.4
0
0.5 0.3 0.5 2.3 0.5 0.4 0.4 0.4 0.4 2.2 0.4 0.4 0.3 0.3 0.4 0.4 0.5 0.4 0.9 0.3 0.3 0.5 0.3 0.3 0.4 0.3
[1] 2h10.a 1.0 0.6 0.6 0.2 0.6 0.6 0.7 0.5 0.3 2.3 2.2 0.3 0.5
0
0.6 0.7 2.4 0.7 0.7 0.7 0.7 0.7 2.3 0.7 0.7 0.6 0.6 0.7 0.7 0.7 0.7 1.0 0.6 0.6 0.2 0.6 0.6 0.7 0.6
[1] 2h5s.a 0.7 0.2 0.2 0.6 0.2 0.3 0.3 0.2 0.5 2.2 2.1 0.6 0.3 0.6
0
0.4 2.3 0.4 0.3 0.4 0.3 0.3 2.2 0.3 0.3 0.2 0.2 0.3 0.4 0.4 0.4 0.8 0.2 0.1 0.6 0.2 0.2 0.3 0.2
[1] 2zd8.a 0.8 0.4 0.4 0.8 0.3 0.4 0.4 0.5 0.6 2.2 2.1 0.6 0.5 0.7 0.4
0
2.4 0.5 0.4 0.4 0.4 0.4 2.2 0.4 0.5 0.3 0.4 0.3 0.3 0.5 0.5 0.8 0.3 0.4 0.7 0.4 0.3 0.3 0.4
[1] 3c4o.a 2.4 2.3 2.3 2.4 2.3 2.3 2.3 2.4 2.4 0.3 0.5 2.4 2.3 2.4 2.3 2.4
0
2.4 2.4 2.3 2.3 2.3 0.4 2.3 2.3 2.3 2.3 2.3 2.3 2.5 2.4 2.4 2.3 2.3 2.4 2.3 2.3 2.3 2.3
[1] 3d4f.a 0.8 0.4 0.4 0.7 0.3 0.4 0.4 0.4 0.6 2.2 2.2 0.6 0.5 0.7 0.4 0.5 2.4
0
0.4 0.5 0.5 0.5 2.2 0.4 0.3 0.4 0.4 0.4 0.5 0.2 0.2 0.8 0.4 0.4 0.7 0.4 0.4 0.4 0.4
[1] 3mke.a 0.8 0.4 0.4 0.7 0.4 0.4 0.3 0.4 0.6 2.3 2.2 0.6 0.4 0.7 0.3 0.4 2.4 0.4
0
0.2 0.3 0.3 2.3 0.3 0.4 0.4 0.3 0.3 0.3 0.4 0.4 0.8 0.3 0.4 0.7 0.3 0.3 0.3 0.3
[1] 3mkf.a 0.8 0.4 0.4 0.7 0.4 0.4 0.3 0.4 0.6 2.2 2.1 0.6 0.4 0.7 0.4 0.4 2.3 0.5 0.2
0
0.2 0.2 2.2 0.3 0.5 0.4 0.3 0.3 0.3 0.5 0.5 0.9 0.3 0.4 0.7 0.3 0.3 0.3 0.3
[1] 3mxr.a 0.7 0.4 0.4 0.7 0.4 0.3 0.3 0.4 0.6 2.2 2.1 0.6 0.4 0.7 0.3 0.4 2.3 0.5 0.3 0.2
0
0.1 2.2 0.3 0.4 0.3 0.3 0.3 0.3 0.5 0.5 0.9 0.3 0.4 0.7 0.3 0.3 0.3 0.2
[1] 3mxs.a 0.7 0.4 0.4 0.7 0.4 0.3 0.3 0.4 0.6 2.2 2.1 0.6 0.4 0.7 0.3 0.4 2.3 0.5 0.3 0.2 0.1
0
2.2 0.3 0.4 0.3 0.2 0.3 0.3 0.5 0.5 0.8 0.3 0.3 0.7 0.3 0.3 0.3 0.2
[1] 3n4i.a 2.2 2.1 2.2 2.3 2.2 2.2 2.2 2.2 2.2 0.1 0.3 2.2 2.2 2.3 2.2 2.2 0.4 2.2 2.3 2.2 2.2 2.2
0
2.1 2.2 2.2 2.2 2.2 2.2 2.3 2.2 2.3 2.1 2.2 2.3 2.2 2.1 2.1 2.2
[1] 3oph.a 0.7 0.3 0.3 0.7 0.2 0.3 0.2 0.4 0.6 2.1 2.1 0.6 0.4 0.7 0.3 0.4 2.3 0.4 0.3 0.3 0.3 0.3 2.1
0
0.4 0.3 0.2 0.2 0.3 0.4 0.4 0.8 0.2 0.3 0.7 0.3 0.2 0.2 0.3
[1] 3v50.a 0.8 0.3 0.3 0.7 0.2 0.2 0.4 0.4 0.6 2.2 2.1 0.6 0.4 0.7 0.3 0.5 2.3 0.3 0.4 0.5 0.4 0.4 2.2 0.4
0
0.4 0.3 0.4 0.5 0.5 0.5 0.8 0.3 0.3 0.7 0.3 0.3 0.4 0.4
[1] 3v5m.a 0.8 0.3 0.3 0.7 0.2 0.3 0.3 0.3 0.6 2.2 2.1 0.5 0.3 0.6 0.2 0.3 2.3 0.4 0.4 0.4 0.3 0.3 2.2 0.3 0.4
0
0.2 0.3 0.3 0.4 0.4 0.8 0.2 0.2 0.6 0.3 0.2 0.2 0.2
[1] 4fcf.a 0.7 0.3 0.2 0.6 0.2 0.2 0.3 0.3 0.5 2.2 2.1 0.5 0.3 0.6 0.2 0.4 2.3 0.4 0.3 0.3 0.3 0.2 2.2 0.2 0.3 0.2
0
0.2 0.3 0.4 0.4 0.8 0.2 0.2 0.6 0.2 0.2 0.2 0.2
[1] 4fd8.a 0.8 0.4 0.4 0.7 0.2 0.3 0.3 0.4 0.6 2.2 2.1 0.6 0.4 0.7 0.3 0.3 2.3 0.4 0.3 0.3 0.3 0.3 2.2 0.2 0.4 0.3 0.2
0
0.2 0.4 0.4 0.8 0.2 0.3 0.7 0.3 0.2 0.2 0.3
[1] 4fh2.a 0.8 0.5 0.5 0.8 0.4 0.4 0.4 0.5 0.6 2.2 2.1 0.6 0.4 0.7 0.4 0.3 2.3 0.5 0.3 0.3 0.3 0.3 2.2 0.3 0.5 0.3 0.3 0.2
0
0.5 0.5 0.8 0.3 0.4 0.7 0.3 0.3 0.3 0.3
[1] 4gd6.a 0.8 0.5 0.5 0.7 0.4 0.5 0.4 0.5 0.7 2.3 2.3 0.7 0.5 0.7 0.4 0.5 2.5 0.2 0.4 0.5 0.5 0.5 2.3 0.4 0.5 0.4 0.4 0.4 0.5
0
0.1 0.9 0.5 0.4 0.7 0.4 0.4 0.4 0.5
[1] 4gd8.a 0.8 0.4 0.4 0.7 0.3 0.4 0.4 0.4 0.6 2.2 2.2 0.6 0.4 0.7 0.4 0.5 2.4 0.2 0.4 0.5 0.5 0.5 2.2 0.4 0.5 0.4 0.4 0.4 0.5 0.1
0
0.8 0.4 0.4 0.7 0.4 0.4 0.4 0.4
[1] 4gdb.a 1.1 0.8 0.8 1.1 0.8 0.8 0.8 0.9 1.0 2.3 2.2 1.0 0.9 1.0 0.8 0.8 2.4 0.8 0.8 0.9 0.9 0.8 2.3 0.8 0.8 0.8 0.8 0.8 0.8 0.9 0.8
0
0.7 0.8 1.1 0.8 0.8 0.8 0.8
[1] 4jpm.a 0.8 0.2 0.2 0.6 0.2 0.3 0.3 0.3 0.5 2.1 2.1 0.5 0.3 0.6 0.2 0.3 2.3 0.4 0.3 0.3 0.3 0.3 2.1 0.2 0.3 0.2 0.2 0.2 0.3 0.5 0.4 0.7
0
0.2 0.6 0.2 0.1 0.2 0.2
[1] 4mbf.a 0.8 0.2 0.2 0.6 0.2 0.3 0.3 0.3 0.6 2.2 2.1 0.6 0.3 0.6 0.1 0.4 2.3 0.4 0.4 0.4 0.4 0.3 2.2 0.3 0.3 0.2 0.2 0.3 0.4 0.4 0.4 0.8 0.2
0
0.6 0.2 0.2 0.3 0.3
[1] 4mbh.a 0.9 0.6 0.6 0.1 0.7 0.6 0.7 0.5 0.2 2.3 2.2 0.3 0.5 0.2 0.6 0.7 2.4 0.7 0.7 0.7 0.7 0.7 2.3 0.7 0.7 0.6 0.6 0.7 0.7 0.7 0.7 1.1 0.6 0.6
0
0.6 0.6 0.7 0.6
[1] 4mbk.a 0.8 0.3 0.2 0.6 0.3 0.3 0.3 0.3 0.6 2.2 2.1 0.6 0.3 0.6 0.2 0.4 2.3 0.4 0.3 0.3 0.3 0.3 2.2 0.3 0.3 0.3 0.2 0.3 0.3 0.4 0.4 0.8 0.2 0.2 0.6
0
0.2 0.3 0.3
[1] 4r3b.a 0.8 0.2 0.2 0.7 0.2 0.3 0.3 0.3 0.6 2.1 2.1 0.6 0.3 0.6 0.2 0.3 2.3 0.4 0.3 0.3 0.3 0.3 2.1 0.2 0.3 0.2 0.2 0.2 0.3 0.4 0.4 0.8 0.1 0.2 0.6 0.2
0
0.2 0.3
[1] 4zam.a 0.8 0.3 0.3 0.7 0.3 0.3 0.3 0.4 0.6 2.1 2.1 0.6 0.4 0.7 0.3 0.3 2.3 0.4 0.3 0.3 0.3 0.3 2.1 0.2 0.4 0.2 0.2 0.2 0.3 0.4 0.4 0.8 0.2 0.3 0.7 0.3 0.2
0
0.3
[1] 5ee8.a 0.7 0.3 0.3 0.7 0.3 0.3 0.4 0.3 0.6 2.2 2.1 0.6 0.3 0.6 0.2 0.4 2.3 0.4 0.3 0.3 0.2 0.2 2.2 0.3 0.4 0.2 0.2 0.3 0.3 0.5 0.4 0.8 0.2 0.3 0.6 0.3 0.3 0.3
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 0.4 Å)

Pockets (x) vs pockets (y) colored by RMSD of all site residue atoms

zoom: [−] [+]; [view as image]; [download as text]

pocketpocket
≥10 Å
9 Å
8 Å
7 Å
6 Å
5 Å
4 Å
3 Å
2 Å
1 Å
0 Å
1n9b.a
1ong.a
1q2p.a
1rcj.a
1tdg.a
1tdl.a
1vm1.a
2a3u.a
2a49.a
2g2u.a
2g2w.a
2h0t.a
2h0y.a
2h10.a
2h5s.a
2zd8.a
3c4o.a
3d4f.a
3mke.a
3mkf.a
3mxr.a
3mxs.a
3n4i.a
3oph.a
3v50.a
3v5m.a
4fcf.a
4fd8.a
4fh2.a
4gd6.a
4gd8.a
4gdb.a
4jpm.a
4mbf.a
4mbh.a
4mbk.a
4r3b.a
4zam.a
5ee8.a
[1] 1n9b.a
0
0.8 1.4 1.3 1.4 1.1 1.4 1.2 1.2 2.7 2.4 1.3 1.2 1.3 1.4 1.5 2.8 1.2 1.2 1.8 1.4 1.4 2.7 1.2 1.5 1.4 1.4 1.2 1.2 1.3 1.5 1.6 1.1 1.4 1.4 1.2 1.4 1.2 1.3
[1] 1ong.a 0.8
0
0.2 0.7 0.3 0.4 0.7 0.6 0.6 2.5 2.2 0.7 0.7 0.7 0.6 1.1 2.5 0.6 0.7 1.3 0.6 0.6 2.4 0.6 0.7 0.4 0.4 0.6 0.6 0.8 0.7 1.1 0.4 0.4 0.6 0.4 0.3 0.6 0.6
[1] 1q2p.a 1.4 0.2
0
0.8 0.3 0.5 0.7 0.7 0.8 2.5 2.2 0.8 0.8 0.8 0.6 1.2 2.5 0.7 0.8 1.3 0.7 0.7 2.5 0.7 0.7 0.5 0.5 0.8 0.7 0.9 0.7 1.2 0.5 0.5 0.6 0.5 0.4 0.7 0.6
[1] 1rcj.a 1.3 0.7 0.8
0
0.9 0.8 0.9 0.6 0.5 2.6 2.4 0.7 0.6 0.5 0.7 1.3 2.7 0.8 0.9 1.4 0.9 0.9 2.6 0.9 0.8 0.9 0.9 0.9 0.9 0.9 0.9 1.3 0.8 0.7 0.6 0.8 0.8 0.8 0.8
[1] 1tdg.a 1.4 0.3 0.3 0.9
0
0.5 0.6 0.7 0.8 2.5 2.2 0.8 0.8 0.8 0.7 1.1 2.5 0.6 0.8 1.3 0.6 0.6 2.5 0.7 0.7 0.4 0.4 0.7 0.6 0.8 0.7 1.1 0.5 0.5 0.6 0.5 0.4 0.7 0.6
[1] 1tdl.a 1.1 0.4 0.5 0.8 0.5
0
0.8 0.6 0.7 2.5 2.2 0.6 0.7 0.7 0.7 1.1 2.5 0.6 0.7 1.4 0.7 0.7 2.5 0.7 0.8 0.6 0.5 0.6 0.6 0.7 0.8 1.2 0.4 0.7 0.7 0.5 0.5 0.6 0.7
[1] 1vm1.a 1.4 0.7 0.7 0.9 0.6 0.8
0
0.7 0.8 2.5 2.3 0.8 0.7 0.8 0.6 1.2 2.6 0.7 0.6 1.2 0.6 0.6 2.5 0.7 0.7 0.7 0.6 0.8 0.7 0.7 0.6 1.2 0.7 0.6 0.8 0.6 0.6 0.7 0.6
[1] 2a3u.a 1.2 0.6 0.7 0.6 0.7 0.6 0.7
0
0.5 2.5 2.3 0.6 0.4 0.6 0.6 1.2 2.6 0.7 0.6 1.4 0.7 0.7 2.5 0.7 0.8 0.7 0.7 0.8 0.7 0.8 0.8 1.3 0.6 0.7 0.6 0.6 0.6 0.5 0.6
[1] 2a49.a 1.2 0.6 0.8 0.5 0.8 0.7 0.8 0.5
0
2.5 2.2 0.4 0.6 0.6 0.7 1.2 2.6 0.7 0.7 1.4 0.8 0.8 2.5 0.7 0.8 0.7 0.7 0.8 0.7 0.8 0.8 1.2 0.6 0.7 0.6 0.6 0.7 0.6 0.7
[1] 2g2u.a 2.7 2.5 2.5 2.6 2.5 2.5 2.5 2.5 2.5
0
1.1 2.5 2.6 2.6 2.5 2.3 0.6 2.6 2.6 2.4 2.5 2.5 0.5 2.5 2.5 2.5 2.5 2.5 2.5 2.6 2.6 2.7 2.4 2.5 2.5 2.5 2.4 2.5 2.5
[1] 2g2w.a 2.4 2.2 2.2 2.4 2.2 2.2 2.3 2.3 2.2 1.1
0
2.3 2.3 2.4 2.3 2.4 1.2 2.3 2.4 2.5 2.3 2.2 1.1 2.2 2.3 2.2 2.3 2.2 2.2 2.4 2.4 2.4 2.2 2.2 2.3 2.3 2.2 2.2 2.3
[1] 2h0t.a 1.3 0.7 0.8 0.7 0.8 0.6 0.8 0.6 0.4 2.5 2.3
0
0.5 0.4 0.8 1.2 2.6 0.7 0.7 1.4 0.8 0.7 2.5 0.7 0.8 0.7 0.7 0.8 0.7 0.7 0.8 1.2 0.6 0.8 0.6 0.7 0.7 0.7 0.7
[1] 2h0y.a 1.2 0.7 0.8 0.6 0.8 0.7 0.7 0.4 0.6 2.6 2.3 0.5
0
0.5 0.6 1.2 2.6 0.7 0.6 1.4 0.8 0.7 2.6 0.7 0.8 0.7 0.7 0.8 0.7 0.7 0.7 1.2 0.6 0.7 0.7 0.7 0.7 0.5 0.6
[1] 2h10.a 1.3 0.7 0.8 0.5 0.8 0.7 0.8 0.6 0.6 2.6 2.4 0.4 0.5
0
0.8 1.3 2.7 0.8 0.8 1.4 0.8 0.8 2.6 0.8 0.8 0.8 0.8 0.8 0.8 0.8 0.8 1.3 0.7 0.8 0.6 0.7 0.8 0.7 0.8
[1] 2h5s.a 1.4 0.6 0.6 0.7 0.7 0.7 0.6 0.6 0.7 2.5 2.3 0.8 0.6 0.8
0
1.2 2.6 0.7 0.7 1.3 0.7 0.6 2.5 0.7 0.6 0.6 0.6 0.8 0.7 0.8 0.7 1.3 0.7 0.5 0.7 0.7 0.5 0.6 0.4
[1] 2zd8.a 1.5 1.1 1.2 1.3 1.1 1.1 1.2 1.2 1.2 2.3 2.4 1.2 1.2 1.3 1.2
0
2.4 1.1 1.2 0.8 1.2 1.2 2.3 1.1 1.3 1.1 1.1 1.1 1.0 1.2 1.2 1.5 1.0 1.1 1.2 1.1 1.1 1.1 1.2
[1] 3c4o.a 2.8 2.5 2.5 2.7 2.5 2.5 2.6 2.6 2.6 0.6 1.2 2.6 2.6 2.7 2.6 2.4
0
2.6 2.7 2.4 2.6 2.6 0.6 2.6 2.6 2.5 2.5 2.6 2.5 2.7 2.6 2.8 2.5 2.5 2.6 2.6 2.5 2.5 2.6
[1] 3d4f.a 1.2 0.6 0.7 0.8 0.6 0.6 0.7 0.7 0.7 2.6 2.3 0.7 0.7 0.8 0.7 1.1 2.6
0
0.6 1.3 0.7 0.7 2.5 0.6 0.7 0.7 0.7 0.7 0.7 0.4 0.6 1.1 0.6 0.7 0.8 0.6 0.6 0.6 0.7
[1] 3mke.a 1.2 0.7 0.8 0.9 0.8 0.7 0.6 0.6 0.7 2.6 2.4 0.7 0.6 0.8 0.7 1.2 2.7 0.6
0
1.2 0.6 0.6 2.6 0.6 0.7 0.7 0.7 0.7 0.6 0.6 0.7 1.2 0.6 0.8 0.8 0.6 0.6 0.5 0.6
[1] 3mkf.a 1.8 1.3 1.3 1.4 1.3 1.4 1.2 1.4 1.4 2.4 2.5 1.4 1.4 1.4 1.3 0.8 2.4 1.3 1.2
0
1.2 1.2 2.3 1.3 1.3 1.3 1.3 1.4 1.2 1.4 1.3 1.6 1.2 1.3 1.4 1.3 1.2 1.3 1.3
[1] 3mxr.a 1.4 0.6 0.7 0.9 0.6 0.7 0.6 0.7 0.8 2.5 2.3 0.8 0.8 0.8 0.7 1.2 2.6 0.7 0.6 1.2
0
0.2 2.5 0.6 0.7 0.6 0.6 0.8 0.7 0.8 0.7 1.2 0.6 0.7 0.7 0.6 0.6 0.7 0.6
[1] 3mxs.a 1.4 0.6 0.7 0.9 0.6 0.7 0.6 0.7 0.8 2.5 2.2 0.7 0.7 0.8 0.6 1.2 2.6 0.7 0.6 1.2 0.2
0
2.5 0.6 0.7 0.6 0.6 0.8 0.6 0.8 0.7 1.2 0.6 0.7 0.7 0.6 0.6 0.6 0.6
[1] 3n4i.a 2.7 2.4 2.5 2.6 2.5 2.5 2.5 2.5 2.5 0.5 1.1 2.5 2.6 2.6 2.5 2.3 0.6 2.5 2.6 2.3 2.5 2.5
0
2.4 2.5 2.5 2.5 2.5 2.5 2.6 2.5 2.6 2.4 2.5 2.6 2.5 2.4 2.4 2.5
[1] 3oph.a 1.2 0.6 0.7 0.9 0.7 0.7 0.7 0.7 0.7 2.5 2.2 0.7 0.7 0.8 0.7 1.1 2.6 0.6 0.6 1.3 0.6 0.6 2.4
0
0.8 0.7 0.7 0.7 0.6 0.7 0.7 1.1 0.6 0.7 0.8 0.6 0.6 0.6 0.7
[1] 3v50.a 1.5 0.7 0.7 0.8 0.7 0.8 0.7 0.8 0.8 2.5 2.3 0.8 0.8 0.8 0.6 1.3 2.6 0.7 0.7 1.3 0.7 0.7 2.5 0.8
0
0.7 0.6 0.8 0.8 0.8 0.7 1.2 0.8 0.6 0.8 0.7 0.7 0.7 0.7
[1] 3v5m.a 1.4 0.4 0.5 0.9 0.4 0.6 0.7 0.7 0.7 2.5 2.2 0.7 0.7 0.8 0.6 1.1 2.5 0.7 0.7 1.3 0.6 0.6 2.5 0.7 0.7
0
0.4 0.6 0.6 0.8 0.7 1.1 0.5 0.5 0.7 0.5 0.3 0.6 0.6
[1] 4fcf.a 1.4 0.4 0.5 0.9 0.4 0.5 0.6 0.7 0.7 2.5 2.3 0.7 0.7 0.8 0.6 1.1 2.5 0.7 0.7 1.3 0.6 0.6 2.5 0.7 0.6 0.4
0
0.6 0.6 0.8 0.7 1.1 0.5 0.5 0.6 0.5 0.3 0.6 0.5
[1] 4fd8.a 1.2 0.6 0.8 0.9 0.7 0.6 0.8 0.8 0.8 2.5 2.2 0.8 0.8 0.8 0.8 1.1 2.6 0.7 0.7 1.4 0.8 0.8 2.5 0.7 0.8 0.6 0.6
0
0.5 0.8 0.8 1.1 0.5 0.7 0.8 0.5 0.6 0.6 0.7
[1] 4fh2.a 1.2 0.6 0.7 0.9 0.6 0.6 0.7 0.7 0.7 2.5 2.2 0.7 0.7 0.8 0.7 1.0 2.5 0.7 0.6 1.2 0.7 0.6 2.5 0.6 0.8 0.6 0.6 0.5
0
0.8 0.8 1.2 0.4 0.6 0.8 0.5 0.5 0.6 0.6
[1] 4gd6.a 1.3 0.8 0.9 0.9 0.8 0.7 0.7 0.8 0.8 2.6 2.4 0.7 0.7 0.8 0.8 1.2 2.7 0.4 0.6 1.4 0.8 0.8 2.6 0.7 0.8 0.8 0.8 0.8 0.8
0
0.5 1.2 0.7 0.8 0.9 0.7 0.8 0.7 0.8
[1] 4gd8.a 1.5 0.7 0.7 0.9 0.7 0.8 0.6 0.8 0.8 2.6 2.4 0.8 0.7 0.8 0.7 1.2 2.6 0.6 0.7 1.3 0.7 0.7 2.5 0.7 0.7 0.7 0.7 0.8 0.8 0.5
0
1.2 0.8 0.7 0.8 0.7 0.6 0.7 0.7
[1] 4gdb.a 1.6 1.1 1.2 1.3 1.1 1.2 1.2 1.3 1.2 2.7 2.4 1.2 1.2 1.3 1.3 1.5 2.8 1.1 1.2 1.6 1.2 1.2 2.6 1.1 1.2 1.1 1.1 1.1 1.2 1.2 1.2
0
1.1 1.2 1.3 1.1 1.1 1.2 1.2
[1] 4jpm.a 1.1 0.4 0.5 0.8 0.5 0.4 0.7 0.6 0.6 2.4 2.2 0.6 0.6 0.7 0.7 1.0 2.5 0.6 0.6 1.2 0.6 0.6 2.4 0.6 0.8 0.5 0.5 0.5 0.4 0.7 0.8 1.1
0
0.5 0.7 0.4 0.4 0.5 0.6
[1] 4mbf.a 1.4 0.4 0.5 0.7 0.5 0.7 0.6 0.7 0.7 2.5 2.2 0.8 0.7 0.8 0.5 1.1 2.5 0.7 0.8 1.3 0.7 0.7 2.5 0.7 0.6 0.5 0.5 0.7 0.6 0.8 0.7 1.2 0.5
0
0.6 0.5 0.4 0.7 0.6
[1] 4mbh.a 1.4 0.6 0.6 0.6 0.6 0.7 0.8 0.6 0.6 2.5 2.3 0.6 0.7 0.6 0.7 1.2 2.6 0.8 0.8 1.4 0.7 0.7 2.6 0.8 0.8 0.7 0.6 0.8 0.8 0.9 0.8 1.3 0.7 0.6
0
0.6 0.6 0.8 0.7
[1] 4mbk.a 1.2 0.4 0.5 0.8 0.5 0.5 0.6 0.6 0.6 2.5 2.3 0.7 0.7 0.7 0.7 1.1 2.6 0.6 0.6 1.3 0.6 0.6 2.5 0.6 0.7 0.5 0.5 0.5 0.5 0.7 0.7 1.1 0.4 0.5 0.6
0
0.4 0.6 0.6
[1] 4r3b.a 1.4 0.3 0.4 0.8 0.4 0.5 0.6 0.6 0.7 2.4 2.2 0.7 0.7 0.8 0.5 1.1 2.5 0.6 0.6 1.2 0.6 0.6 2.4 0.6 0.7 0.3 0.3 0.6 0.5 0.8 0.6 1.1 0.4 0.4 0.6 0.4
0
0.5 0.5
[1] 4zam.a 1.2 0.6 0.7 0.8 0.7 0.6 0.7 0.5 0.6 2.5 2.2 0.7 0.5 0.7 0.6 1.1 2.5 0.6 0.5 1.3 0.7 0.6 2.4 0.6 0.7 0.6 0.6 0.6 0.6 0.7 0.7 1.2 0.5 0.7 0.8 0.6 0.5
0
0.4
[1] 5ee8.a 1.3 0.6 0.6 0.8 0.6 0.7 0.6 0.6 0.7 2.5 2.3 0.7 0.6 0.8 0.4 1.2 2.6 0.7 0.6 1.3 0.6 0.6 2.5 0.7 0.7 0.6 0.5 0.7 0.6 0.8 0.7 1.2 0.6 0.6 0.7 0.6 0.5 0.4
0
[Binding site full-atom RMSD matrix]







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