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DHI1_HUMAN_22_291

Corticosteroid 11-beta-dehydrogenase isozyme 1 [Short-chain dehydrogenases/reductases (SDR) family]

Composition of the binding site

Protein chains homodimer
A1 (DHI1_HUMAN):121, 124:126, 170:172, 175, 177:180, 183, 215:217, 222, 223, 226:228, 230:234, 259:265, 267, 269121, 124:126, 170:172, 175, 177:180, 183, 215:217, 222, 223, 226:228, 230:234, 259:265, 267, 269
A2 (DHI1_HUMAN):276, 279, 280, 283:288276, 279, 280, 283:288
Cofactors (cF):nap/ndp

Full PDB list

1xu7, 1xu9, 2bel, 2ilt, 2irw, 2rbe, 3byz, 3bzu, 3ch6, 3czr, 3d3e, 3d4n, 3d5q, 3ey4, 3fco, 3frj, 3h6k, 3hfg, 3oq1, 3pdj, 3qqp, 3tfq, 4bb5, 4bb6, 4c7j, 4c7k, 4hfr, 4hx5, 4iju, 4ijv, 4ijw, 4k1l, 4p38, 4yyz (redundant Pocketome entry)

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1 A2 cF
I
1
2
1
T
1
2
4
S
1
2
5
L
1
2
6
S
1
7
0
L
1
7
1
A
1
7
2
V
1
7
5
Y
1
7
7
P
1
7
8
M
1
7
9
V
1
8
0
Y
1
8
3
L
2
1
5
G
2
1
6
L
2
1
7
T
2
2
2
A
2
2
3
A
2
2
6
V
2
2
7
I
2
3
0
V
2
3
1
H
2
3
2
M
2
3
3
D
2
5
9
S
2
6
1
T
2
6
4
L
2
7
6
L
2
7
9
Y
2
8
0
S
2
8
3
Y
2
8
4
R
2
8
8
[1]2bel.b cbo37 . . . . . . . . . . . . . . . . . . . . . . . . . . . - - - - - - nap
[1]2ilt.a nn129 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . - nap
[1]2irw.b nn428 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . nap
[1]2rbe.c zmg17 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . - ndp
[1]3byz.c h1119 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . - ndp
[1]3bzu.b a2121 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . - nap
[1]3ch6.a 31124 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . nap
[1]3czr.a 3cz29 . . . . . . . . . . . . . . . . . . . . - . . . . . . . . . . - - nap
[1]3czr.b cps42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . - nap
[1]3d3e.b d3e31 . . . . . . . . . . . . . . . . . . . . . . - - . . . . . . . . - nap
[1]3d4n.a d4n30 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . - nap
[1]3d5q.b t3029 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . nap
[1]3ey4.c 35221 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . - ndp
[1]3fco.a iig29 . . . . . . . . . . . . . . . . . . . . - - . . . . . . . . . . . nap
[1]3frj.a none . . . . . . . . . . . . . . . . . . . . - - . . . . . . . . . . - nap
[1]3frj.b a4932 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . - nap
[1]3h6k.b 33t31 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . - nap
[1]3hfg.a 17r32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . - - - nap
[1]3oq1.b 3oq27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . nap
[1]3pdj.b 3pj36 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . nap
[1]3qqp.b s0523 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . ndp
[1]3tfq.a 07m23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . nap
[1]4bb5.a hd231 . . . . . . . . . . L . . . . . . . . . . . . . . . . . . . . . . nap
[1]4bb6.a hd131 . . . . . . . . . . L . . . . . . . . . . . . . . . . . . . . - - nap
[1]4bb6.b hd131 . . . . . . . . . . L . . . . . . . . . . . . . . . . . . . . . . nap
[1]4c7j.a 4yq26 . . . . . . . . . . L . . . . . . . . . . . . . . . . . . . . . . nap
[1]4c7k.a dzl26 . . . . . . . . . . L . . . . . . . . . . . . . . . . . . . . - - nap
[1]4c7k.d none . . . . . . . . . . L . . . . . . . . . . . . . . . . . . . . - - nap
[1]4hfr.b 14m29 . . . . . . . . . . L . . . . . . . . . - - - . . . . . . . . . - nap
[1]4hx5.b 19v42 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . - ndp
[1]4iju.a 1eo25 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . nap
[1]4ijv.a 1en27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . nap
[1]4ijw.a 1eq22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . nap
[1]4k1l.d sff19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . ndp
[1]4p38.a 21t31 . . . . . . . . . . L . . . . . . . . . . . . . . . . . . . . . . ndp
[1]4yyz.b 4jx25 . . . . . . . . . . L . . . . . . . . . . . . . . . . . . . . . - nap

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 A2 cF
I
1
2
1
T
1
2
4
S
1
2
5
L
1
2
6
S
1
7
0
L
1
7
1
A
1
7
2
V
1
7
5
Y
1
7
7
P
1
7
8
M
1
7
9
V
1
8
0
Y
1
8
3
L
2
1
5
G
2
1
6
L
2
1
7
T
2
2
2
A
2
2
3
A
2
2
6
V
2
2
7
S
2
2
8
I
2
3
0
V
2
3
1
H
2
3
2
M
2
3
3
Q
2
3
4
D
2
5
9
S
2
6
0
S
2
6
1
L
2
6
2
W
2
6
3
T
2
6
4
T
2
6
5
L
2
6
7
R
2
6
9
L
2
7
6
L
2
7
9
Y
2
8
0
S
2
8
3
Y
2
8
4
N
2
8
5
M
2
8
6
D
2
8
7
R
2
8
8
[1]2bel.b . . . . . . . . * . . . . . . . . . . . . . . . . . . . . . . . . . . - - - - - - - - - nap
[1]2ilt.a . . . . . . . . * . . . . . . . . . . . . . * . * . . . . . . . . . . . . * . . . - - - nap
[1]2irw.b . . . . . . . . * . . . . . . . . . . . . . * . . . . . . . . . . . . . . * . * . . . . nap
[1]2rbe.c . . . . . . . . * . . . . . . . . . . . . . * . * . . . . . . . . . . . . * . . . - - - ndp
[1]3byz.c . . . . . . . . * . . . . . . . . . . . . . * . * . . . . . * . . . . . . . . * . - - - ndp
[1]3bzu.b . . . . . * . . * . * . . . . . . . . . . . * . * . . . . . . . . . . . * * . . . . . - nap
[1]3ch6.a . . . . . . . . * . . . . . . . . . . . . . * . * . . . . R . . . . . . . . . * . . . . nap
[1]3czr.a . . . . . . . . * . . . . . . . . . . . . - . . * . . . . . . . . . . . . * . - - - - - nap
[1]3czr.b . * . . . . . . * . . . . . . . . . . . . . . . . . . . . . . . . . . . . * . . . - - - nap
[1]3d3e.b . . . . . . . . * . . . . . . . . . . . . . . - - . . . . . . . . . . . . * . . - - - - nap
[1]3d4n.a . . . . . . . . * . . . . . . . . . . . . . . . * . . . . . . . . . . . . * . . - - - - nap
[1]3d5q.b . . . . . . . . * . . . . . . . . . . . . . * . * . . . . . * . . . . . . * * . . . . . nap
[1]3ey4.c . . . . . . . . * . . . . . . . . . . . . . * . * . . . . . . . . . . . . * . . . - - - ndp
[1]3fco.a . . . . . . . . * . . . . . . . . . . . . - - . * . . . . . . . . . . . . * . . . . . . nap
[1]3frj.a . . . . . . . . * . . . . . . . . . . . . - - . * . . . . . . . . . . . * * . . - - - - nap
[1]3frj.b . . . . . . . . * . . . . . . . . . . . . . . . * . . . . . . . . . . . * * . . - - - - nap
[1]3h6k.b . . . . . . . . * . . . . . . . . . . . . . * . . . . . . . . . . . . . * . . . . - - - nap
[1]3hfg.a . . . . . . . . * . . . . . . . . . . . . . . . * . . . . . . . . . . . * * - - - - - - nap
[1]3oq1.b . . . . . . . . * . . . . . . . . . . . . * * . * . . . . . . . . . . . * * . . . . . . nap
[1]3pdj.b . . . . . . . . * . . . . . . . . . . . . . . . * . . . * . * . . . . . . . . . . . * . nap
[1]3qqp.b . . . . . . . . * . . . . . . . . . . . . . * . * . . . . . . . . . . . . * . . . . . . ndp
[1]3tfq.a . . . . . . . . * . * . . . . . . . . . . . * . * . . . . R . . . . . . . . . * . . . . nap
[1]4bb5.a . . . . . . . . * . L . . . . * . . . . . . * . * . . . . R . . . . . . . * . * . . . . nap
[1]4bb6.a . . . . . . . . * . L . . . . * . . . . . . . . . . . . . R . . . . . . * * . - - - - - nap
[1]4bb6.b . . . . . . . . * . L . . . . . . . . . . . . . . . . . . R . . . . . . . * . . . W . . nap
[1]4c7j.a . . . . . . . . * . L . . . . . . . . . . . * . * . . . . R . . . . . . . * . * . . . . nap
[1]4c7k.a . . . . . . . . * . L . . . . . . . . . . . * . * . . . . R . . . . . . . * . - - - - - nap
[1]4c7k.d . . . . . . . . * . L . . . . . . . . . . . . . * . . . . R . . . . . . . * . - - - - - nap
[1]4hfr.b . . . . . . . . * . L . . . . * . . . * - - - - . . . . . R . . . . . . . * . . . - - - nap
[1]4hx5.b . . . . . . . . * . . . . . . . . . . . . . * . * . . . . . . . . . . . * * . * . - - - ndp
[1]4iju.a . . . . . . . . * . . . . . . . . . . . . . * . * . . . . R . . . . . . . . * . . . . . nap
[1]4ijv.a . . . . . . . . * . * . . . . . . . . . . . * . * . . . . R . . . . . . . . . * . . . . nap
[1]4ijw.a . . . . . . . . * . * . . . . . . . . . . . * . * . . . . R . . . . . . . * . * . . . . nap
[1]4k1l.d . . . . . * . . * . * . . . . . . . . . . * * . * . . . . . . . . . . . . * . * . . . . ndp
[1]4p38.a . . . . . . . . * . L . . . . . . . . . . . . . . . . . . R . . . . . . . * . . . W . . ndp
[1]4yyz.b . . . . . . . . * . L . . . . * . . . . . * . . . . . . . R . . . . . . . * . . - - - - nap

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
2bel.b:cbo
2ilt.a:nn1
2irw.b:nn4
2rbe.c:zmg
3byz.c:h11
3bzu.b:a21
3ch6.a:311
3czr.a:3cz
3czr.b:cps
3d3e.b:d3e
3d4n.a:d4n
3d5q.b:t30
3ey4.c:352
3fco.a:iig
3frj.a is apo
3frj.b:a49
3h6k.b:33t
3hfg.a:17r
3oq1.b:3oq
3pdj.b:3pj
3qqp.b:s05
3tfq.a:07m
4bb5.a:hd2
4bb6.a:hd1
4bb6.b:hd1
4c7j.a:4yq
4c7k.a:dzl
4c7k.d is apo
4hfr.b:14m
4hx5.b:19v
4iju.a:1eo
4ijv.a:1en
4ijw.a:1eq
4k1l.d:sff
4p38.a:21t
4yyz.b:4jx
[1] 2bel.b
0
0.1 0.1 0.1 0.3 0.1 0.2 0.1 0.1 0.3 0.1 3.2 0.2 0.5 - 0.3 0.4 0.3 0.2 0.7 0 0.3 0.1 0 0 0 0 - 0.1 0.2 1.8 0.6 0.1 0.2 0.1 0.1
[1] 2ilt.a 0.8
0
0 0.1 0.2 0 0 0.9 2.6 0.6 0.1 3.5 0.2 0.8 - 0.4 0.7 0.3 0.4 2.4 0 0.2 0.6 1.2 1.2 0.2 0.2 - 0.6 0.9 2.7 0.3 0.1 0 1.9 0
[1] 2irw.b 1.9 0.4
0
0.1 0.2 0.1 0 1.4 2.3 1.1 1.2 3.4 0.7 0.7 - 1.5 2.0 1.1 0.3 2.8 0 0.2 0.3 1.8 1.7 0.1 0.4 - 0.9 1.1 3.0 0.2 0 0.1 1.7 0.2
[1] 2rbe.c 2.6 2.2 1.5
0
0.5 0.2 1.5 2.9 2.8 2.6 3.5 1.7 0.4 1.4 - 2.4 1.2 3.5 1.2 5.0 0.2 0.4 2.2 2.9 2.7 0.5 0.5 - 3.2 0.9 0.4 1.7 1.1 0.1 2.3 0.9
[1] 3byz.c 2.5 0.5 0.1 0.1
0
0 0.2 1.7 3.4 1.5 1.3 3.3 0.6 1.1 - 1.9 1.4 0.9 0.5 3.1 0 0 1.0 1.4 1.3 0.3 0.4 - 2.0 0.8 2.0 0.2 0 0 1.6 0.3
[1] 3bzu.b 2.8 2.5 1.8 0.1 0.6
0
2.4 2.8 4.8 3.3 3.6 0.9 0.3 1.5 - 2.7 2.0 2.9 0.8 4.6 0.6 0.1 2.7 3.6 3.3 0.9 1.5 - 3.2 1.6 0.7 1.7 1.3 0 3.2 0.6
[1] 3ch6.a 2.6 0.5 0.1 0.1 0.1 0.2
0.1
1.2 2.4 1.5 1.1 3.5 0.7 0.9 - 1.9 1.5 0.9 1.0 3.2 0.1 0.6 1.0 1.4 1.3 0.1 0.5 - 2.0 0.5 2.8 0.5 0 0.2 1.8 0.1
[1] 3czr.a 2.0 0.3 0 0.1 0 0 0
0
0.7 0.7 1.6 3.3 0 0.3 - 1.1 0.4 0.6 0.4 1.8 0 0.3 0.5 0.2 0.2 0.4 0.3 - 0.8 0.3 2.4 0.2 0 0 0.4 0
[1] 3czr.b 0.8 0.9 0.3 0 0.2 0.4 0.2 0.4
0
1.2 1.7 3.3 0.3 0.5 - 1.6 0.8 1.0 0.1 2.0 0.1 0.2 0.2 0.5 0.3 0.4 0.4 - 0.4 0.7 2.6 0.5 0 0.3 0.6 0.7
[1] 3d3e.b 1.3 0.3 0 0.1 0 0 0 0.1 3.4
0
0.1 3.2 0.3 0.1 - 0.1 1.2 0.3 0.1 0.4 0 0 0.2 2.6 2.2 0.1 0.3 - 0.2 1.8 2.5 0.1 0 0.1 1.9 0
[1] 3d4n.a 1.6 0.3 0 0.1 0 0 0 0.1 1.6 0.6
0
3.4 0.1 0.5 - 0.5 0.1 0.2 0.2 1.3 0 0.3 0.4 0.2 0.2 0.2 0.1 - 0.7 0.3 1.8 0.1 0 0.1 0.7 0.1
[1] 3d5q.b 3.8 2.3 1.9 0.1 0.7 0.1 2.0 3.1 6.8 2.9 3.7
0.1
0.1 1.5 - 2.3 2.6 3.7 1.4 4.7 0.5 0 3.1 4.9 4.2 0.7 0.7 - 3.8 2.5 0 1.6 1.2 0.2 3.0 0.5
[1] 3ey4.c 3.5 2.4 1.9 0.2 0.2 0 1.6 2.9 3.3 2.4 3.3 0.9
0
0.6 - 2.5 1.3 4.2 1.6 4.9 0.3 0.1 1.8 3.1 3.2 0.7 0.8 - 3.8 1.5 0.2 1.5 0.6 0.2 2.5 1.1
[1] 3fco.a 1.8 0.5 0.7 0.1 0.2 0.1 0.5 1.4 0.9 1.3 2.7 3.4 0.8
0.1
- 1.8 1.9 1.6 0.7 2.7 0 0.1 0.8 1.4 1.0 0.2 0.4 - 1.2 0.2 2.4 0.1 0.2 0.1 0.8 0.1
[1] 3frj.a 1.9 1.2 0.9 0.1 0.2 0.4 1.0 0.7 1.5 2.0 3.5 3.4 0.6 0.6
-
2.7 0.9 1.8 0.6 2.0 0 0.2 0.8 0.9 0.8 0.2 0.3 - 1.3 0.4 2.4 1.0 0.5 0.2 0.6 0.5
[1] 3frj.b 2.4 0.8 0 0.2 0.2 0 0 0.6 4.5 0.1 0.7 3.4 0.6 0 -
0
1.3 0.9 0.6 1.6 0.1 0 0.7 1.2 0.8 0.1 0.7 - 1.3 0.6 2.7 0.2 0.1 0.1 1.3 0.2
[1] 3h6k.b 0.8 0.3 0 0.1 0 0 0 0.4 2.2 0.2 0 3.2 0.1 0.3 - 0.1
0
0 0 1.6 0 0.1 0 0.1 0.1 0.2 0.1 - 0.1 0.1 1.7 0.1 0 0 0 0
[1] 3hfg.a 1.4 0.3 0 0.1 0.1 0 0 0 5.8 0.4 0 3.1 0.1 0.6 - 0.4 1.6
0
0 1.3 0 0.1 0.6 3.2 2.1 0.1 0 - 0.4 2.6 1.3 0.2 0 0.1 2.1 0
[1] 3oq1.b 1.6 0.3 0 0 0.1 0.1 0.1 1.1 4.0 0.9 0.6 3.3 0.3 0.8 - 1.3 1.4 0.2
0
2.7 0 0 0.7 1.7 1.4 0.2 0.1 - 0.8 2.1 1.8 0.2 0 0 2.1 0.1
[1] 3pdj.b 1.2 0.5 0 0.1 0.3 0.1 0.1 0.2 8.4 0.1 0.3 4.0 0.7 0 - 0 0.9 1.0 0.3
0.1
0 0.2 0.2 1.3 1.8 0.1 0.5 - 0.8 4.4 2.8 0.4 0.2 0.2 1.9 0.3
[1] 3qqp.b 2.4 0.7 0 0.1 0.1 0.1 0.1 0.9 2.8 1.0 0.7 3.8 0.4 1.0 - 1.3 1.7 0.7 1.0 2.6
0
0.2 1.2 1.6 1.6 0.2 0.5 - 1.9 0.5 3.0 0.3 0 0.1 2.0 0.3
[1] 3tfq.a 3.1 0.9 0.2 0.3 0.3 0.2 0.3 2.3 2.9 1.6 1.8 4.1 0.6 0.9 - 1.7 1.8 1.4 1.9 4.3 0
0
1.5 1.4 1.6 0.2 0.6 - 2.3 0.4 2.9 0.4 0.2 0.1 2.3 0.6
[1] 4bb5.a 2.1 0.6 0.5 0.1 0.3 0.2 0.5 0.9 5.5 2.4 2.8 4.0 0.3 0.6 - 3.1 0.4 1.6 0.2 2.4 0 0.3
0
1.1 0.4 0.1 0 - 0.8 1.1 2.3 0.8 0.3 0.3 0.3 0.1
[1] 4bb6.a 1.1 0.1 0 0.1 0.2 0.2 0 0.3 2.7 1.3 1.5 3.8 0.3 0.3 - 1.5 0.1 0.3 0.3 0.8 0.1 0 0.1
0
0.1 0.1 0 - 0.1 0.9 2.0 0.4 0.1 0.2 0.3 0.1
[1] 4bb6.b 0.6 0.4 0.1 0.1 0.2 0.1 0.1 0.5 0.4 1.2 1.6 3.5 0.2 0.2 - 1.5 0.5 0.8 0.3 0.9 0 0.2 0 0.1
0
0 0 - 0.1 0.2 1.7 0.5 0.1 0.2 0 0
[1] 4c7j.a 2.7 2.0 1.8 0.1 0.4 0.2 2.3 3.2 4.8 4.1 4.0 3.9 0.2 1.7 - 3.8 2.2 2.6 1.6 4.0 0 0.1 2.1 4.5 4.1
0.1
0.3 - 3.4 2.4 2.5 1.8 1.4 0.1 2.9 0.1
[1] 4c7k.a 2.0 0.6 0.4 0.4 0.3 0.2 0.2 1.0 2.1 1.3 2.3 3.9 0.2 0.8 - 1.6 1.0 1.5 1.2 3.4 0 0.3 0.9 0.6 0.8 0.1
0
- 1.1 0.3 2.0 0.5 0.3 0.2 1.2 0.2
[1] 4c7k.d 1.0 0.1 0.1 0.1 0.3 0.1 0.2 0.6 1.4 1.2 1.6 4.0 0.1 0.5 - 1.2 0.2 0.8 0.3 1.1 0 0.2 0.1 0.1 0.1 0.1 0
-
0.5 1.3 2.0 0.3 0.1 0.1 0.5 0.1
[1] 4hfr.b 1.1 0.4 0.2 0.1 0.2 0.4 0.1 0.7 1.4 1.9 2.0 3.8 0.8 0.5 - 2.0 0.9 0.7 0.3 2.1 0 0.1 0 0.1 0 0.1 0 -
0
0.2 2.3 0.6 0.2 0.3 0 0
[1] 4hx5.b 3.1 2.1 2.1 0.6 0.5 0.2 2.2 4.7 5.0 4.0 4.1 4.7 1.5 2.4 - 3.5 1.8 3.0 1.3 3.9 0 0.2 1.9 3.1 3.0 0.3 1.1 - 3.1
0.3
2.9 1.8 1.5 0.1 2.2 0.2
[1] 4iju.a 2.7 2.3 1.7 0.1 1.0 0.2 1.9 3.1 2.8 3.0 3.4 1.4 0.5 1.8 - 2.7 1.2 3.5 1.3 5.0 0.8 0.2 2.2 3.1 3.1 0.8 0.9 - 2.9 1.0
0
1.7 1.3 0.3 2.2 0.5
[1] 4ijv.a 2.2 0.4 0.1 0.1 0.2 0.2 0.2 1.7 2.1 1.8 1.3 3.7 0.7 1.0 - 2.0 1.5 1.0 0.5 3.1 0 0.2 0.6 1.1 1.2 0.1 0.5 - 1.6 0.9 2.6
0.1
0 0.2 1.6 0.3
[1] 4ijw.a 3.3 0.7 0.1 0.2 0.4 0.1 0.4 2.0 4.0 1.8 2.5 3.4 0.5 1.0 - 2.9 2.9 1.6 1.7 4.0 0 0.2 2.0 3.3 3.4 0.4 0.5 - 2.8 2.4 3.0 0.4
0
0.2 3.6 0.3
[1] 4k1l.d 2.8 1.5 1.2 0.3 0.5 0.2 0.9 2.5 1.8 2.3 2.7 3.1 1.3 1.2 - 2.6 1.7 2.5 1.3 3.9 0.3 0.4 1.2 2.0 2.0 0.7 0.8 - 2.6 0.3 1.4 1.7 0.8
0
2.0 0.3
[1] 4p38.a 1.8 0.9 1.1 0.1 0.2 0.2 1.1 2.9 1.4 3.4 3.4 3.8 0.3 0.8 - 2.8 1.3 1.9 0.4 3.5 0.1 0.3 0.1 1.0 0.6 0.1 0.1 - 1.0 0.5 2.2 1.0 0.6 0.2
0.2
0
[1] 4yyz.b 1.5 0.4 0 0.1 0.2 0.2 0 0.4 3.8 0.3 0.2 4.1 0.2 0.8 - 0.5 1.6 0.3 0.1 1.9 0.1 0.1 0.6 2.5 1.5 0.2 0.2 - 0.2 1.0 2.0 0.2 0.1 0.1 1.7
0
[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
2bel.b
2ilt.a
2irw.b
2rbe.c
3byz.c
3bzu.b
3ch6.a
3czr.a
3czr.b
3d3e.b
3d4n.a
3d5q.b
3ey4.c
3fco.a
3frj.a
3frj.b
3h6k.b
3hfg.a
3oq1.b
3pdj.b
3qqp.b
3tfq.a
4bb5.a
4bb6.a
4bb6.b
4c7j.a
4c7k.a
4c7k.d
4hfr.b
4hx5.b
4iju.a
4ijv.a
4ijw.a
4k1l.d
4p38.a
4yyz.b
[1] 2bel.b
0
.12 .14 .17 .18 .23 .16 .11 .10 .11 .09 .24 .18 .13 .13 .16 .10 .17 .20 .22 .13 .18 .24 .13 .07 .26 .16 .12 .09 .24 .17 .16 .20 .18 .18 .13
[1] 2ilt.a .12
0
.08 .09 .13 .13 .08 .08 .12 .12 .08 .15 .11 .11 .12 .11 .14 .16 .09 .22 .05 .10 .19 .13 .12 .17 .08 .10 .12 .14 .11 .09 .10 .12 .18 .14
[1] 2irw.b .14 .08
0
.12 .13 .14 .09 .12 .13 .13 .13 .17 .12 .13 .17 .16 .15 .18 .11 .27 .08 .11 .17 .16 .13 .19 .13 .14 .12 .15 .12 .09 .12 .13 .19 .14
[1] 2rbe.c .17 .09 .12
0
.13 .13 .10 .14 .16 .19 .12 .14 .06 .19 .18 .16 .17 .22 .14 .24 .09 .07 .23 .18 .16 .20 .14 .14 .18 .19 .08 .09 .14 .14 .24 .19
[1] 3byz.c .18 .13 .13 .13
0
.13 .09 .17 .18 .20 .14 .17 .14 .21 .21 .18 .18 .23 .12 .23 .11 .09 .26 .21 .19 .24 .16 .17 .21 .18 .11 .07 .13 .09 .25 .23
[1] 3bzu.b .23 .13 .14 .13 .13
0
.12 .16 .17 .21 .17 .17 .13 .21 .18 .13 .14 .17 .07 .29 .10 .11 .26 .18 .20 .22 .17 .19 .20 .14 .12 .11 .14 .13 .28 .22
[1] 3ch6.a .16 .08 .09 .10 .09 .12
0
.12 .12 .17 .11 .18 .11 .16 .15 .13 .17 .19 .09 .24 .06 .08 .19 .17 .14 .18 .12 .12 .16 .14 .09 .05 .08 .07 .21 .18
[1] 3czr.a .11 .08 .12 .14 .17 .16 .12
0
.07 .09 .06 .19 .13 .08 .08 .10 .13 .12 .13 .18 .09 .15 .21 .09 .07 .20 .11 .07 .09 .19 .15 .14 .16 .14 .15 .11
[1] 3czr.b .10 .12 .13 .16 .18 .17 .12 .07
0
.11 .10 .22 .16 .11 .11 .15 .15 .16 .15 .23 .11 .18 .22 .14 .09 .24 .16 .12 .11 .21 .18 .15 .17 .14 .17 .15
[1] 3d3e.b .11 .12 .13 .19 .20 .21 .17 .09 .11
0
.10 .17 .19 .08 .07 .15 .14 .08 .18 .23 .13 .20 .18 .13 .07 .19 .14 .13 .09 .23 .21 .18 .14 .20 .13 .10
[1] 3d4n.a .09 .08 .13 .12 .14 .17 .11 .06 .10 .10
0
.19 .13 .10 .10 .11 .11 .13 .14 .20 .09 .14 .20 .10 .08 .20 .11 .09 .10 .19 .13 .11 .16 .13 .17 .14
[1] 3d5q.b .24 .15 .17 .14 .17 .17 .18 .19 .22 .17 .19
0
.14 .19 .16 .20 .24 .18 .19 .22 .14 .15 .23 .22 .20 .19 .15 .19 .21 .23 .15 .18 .16 .23 .21 .21
[1] 3ey4.c .18 .11 .12 .06 .14 .13 .11 .13 .16 .19 .13 .14
0
.18 .18 .15 .18 .22 .14 .25 .10 .08 .22 .17 .15 .18 .14 .14 .19 .20 .09 .11 .15 .16 .23 .19
[1] 3fco.a .13 .11 .13 .19 .21 .21 .16 .08 .11 .08 .10 .19 .18
0
.08 .13 .17 .13 .16 .22 .13 .18 .21 .12 .10 .20 .13 .12 .10 .21 .18 .17 .16 .20 .12 .11
[1] 3frj.a .13 .12 .17 .18 .21 .18 .15 .08 .11 .07 .10 .16 .18 .08
0
.13 .16 .08 .16 .23 .12 .20 .19 .12 .10 .18 .13 .12 .11 .20 .18 .18 .14 .19 .13 .12
[1] 3frj.b .16 .11 .16 .16 .18 .13 .13 .10 .15 .15 .11 .20 .15 .13 .13
0
.10 .11 .10 .22 .10 .16 .25 .10 .13 .22 .13 .13 .14 .12 .15 .15 .19 .17 .22 .18
[1] 3h6k.b .10 .14 .15 .17 .18 .14 .17 .13 .15 .14 .11 .24 .18 .17 .16 .10
0
.13 .13 .26 .12 .17 .26 .13 .12 .27 .17 .16 .15 .18 .16 .17 .21 .18 .23 .16
[1] 3hfg.a .17 .16 .18 .22 .23 .17 .19 .12 .16 .08 .13 .18 .22 .13 .08 .11 .13
0
.15 .26 .14 .22 .22 .13 .15 .22 .16 .16 .14 .18 .21 .21 .18 .22 .18 .15
[1] 3oq1.b .20 .09 .11 .14 .12 .07 .09 .13 .15 .18 .14 .19 .14 .16 .16 .10 .13 .15
0
.28 .08 .12 .23 .15 .19 .21 .14 .16 .17 .11 .11 .10 .13 .12 .24 .18
[1] 3pdj.b .22 .22 .27 .24 .23 .29 .24 .18 .23 .23 .20 .22 .25 .22 .23 .22 .26 .26 .28
0
.21 .23 .37 .23 .20 .30 .22 .19 .22 .31 .24 .25 .28 .28 .27 .26
[1] 3qqp.b .13 .05 .08 .09 .11 .10 .06 .09 .11 .13 .09 .14 .10 .13 .12 .10 .12 .14 .08 .21
0
.09 .20 .12 .11 .16 .10 .11 .13 .12 .08 .08 .10 .11 .20 .15
[1] 3tfq.a .18 .10 .11 .07 .09 .11 .08 .15 .18 .20 .14 .15 .08 .18 .20 .16 .17 .22 .12 .23 .09
0
.23 .19 .18 .18 .14 .15 .18 .17 .04 .05 .11 .11 .25 .20
[1] 4bb5.a .24 .19 .17 .23 .26 .26 .19 .21 .22 .18 .20 .23 .22 .21 .19 .25 .26 .22 .23 .37 .20 .23
0
.20 .21 .13 .16 .18 .20 .21 .24 .21 .14 .21 .21 .18
[1] 4bb6.a .13 .13 .16 .18 .21 .18 .17 .09 .14 .13 .10 .22 .17 .12 .12 .10 .13 .13 .15 .23 .12 .19 .20
0
.08 .21 .10 .08 .09 .19 .18 .18 .20 .21 .18 .10
[1] 4bb6.b .07 .12 .13 .16 .19 .20 .14 .07 .09 .07 .08 .20 .15 .10 .10 .13 .12 .15 .19 .20 .11 .18 .21 .08
0
.22 .12 .09 .07 .22 .18 .16 .17 .18 .14 .10
[1] 4c7j.a .26 .17 .19 .20 .24 .22 .18 .20 .24 .19 .20 .19 .18 .20 .18 .22 .27 .22 .21 .30 .16 .18 .13 .21 .22
0
.14 .18 .22 .13 .20 .20 .13 .22 .23 .20
[1] 4c7k.a .16 .08 .13 .14 .16 .17 .12 .11 .16 .14 .11 .15 .14 .13 .13 .13 .17 .16 .14 .22 .10 .14 .16 .10 .12 .14
0
.06 .12 .18 .14 .14 .13 .17 .16 .11
[1] 4c7k.d .12 .10 .14 .14 .17 .19 .12 .07 .12 .13 .09 .19 .14 .12 .12 .13 .16 .16 .16 .19 .11 .15 .18 .08 .09 .18 .06
0
.10 .20 .15 .14 .16 .17 .14 .09
[1] 4hfr.b .09 .12 .12 .18 .21 .20 .16 .09 .11 .09 .10 .21 .19 .10 .11 .14 .15 .14 .17 .22 .13 .18 .20 .09 .07 .22 .12 .10
0
.21 .18 .18 .19 .19 .16 .10
[1] 4hx5.b .24 .14 .15 .19 .18 .14 .14 .19 .21 .23 .19 .23 .20 .21 .20 .12 .18 .18 .11 .31 .12 .17 .21 .19 .22 .13 .18 .20 .21
0
.17 .15 .15 .17 .29 .25
[1] 4iju.a .17 .11 .12 .08 .11 .12 .09 .15 .18 .21 .13 .15 .09 .18 .18 .15 .16 .21 .11 .24 .08 .04 .24 .18 .18 .20 .14 .15 .18 .17
0
.07 .14 .13 .24 .20
[1] 4ijv.a .16 .09 .09 .09 .07 .11 .05 .14 .15 .18 .11 .18 .11 .17 .18 .15 .17 .21 .10 .25 .08 .05 .21 .18 .16 .20 .14 .14 .18 .15 .07
0
.08 .07 .23 .20
[1] 4ijw.a .20 .10 .12 .14 .13 .14 .08 .16 .17 .14 .16 .16 .15 .16 .14 .19 .21 .18 .13 .28 .10 .11 .14 .20 .17 .13 .13 .16 .19 .15 .14 .08
0
.11 .19 .17
[1] 4k1l.d .18 .12 .13 .14 .09 .13 .07 .14 .14 .20 .13 .23 .16 .20 .19 .17 .18 .22 .12 .28 .11 .11 .21 .21 .18 .22 .17 .17 .19 .17 .13 .07 .11
0
.26 .21
[1] 4p38.a .18 .18 .19 .24 .25 .28 .21 .15 .17 .13 .17 .21 .23 .12 .13 .22 .23 .18 .24 .27 .20 .25 .21 .18 .14 .23 .16 .14 .16 .29 .24 .23 .19 .26
0
.14
[1] 4yyz.b .13 .14 .14 .19 .23 .22 .18 .11 .15 .10 .14 .21 .19 .11 .12 .18 .16 .15 .18 .26 .15 .20 .18 .10 .10 .20 .11 .09 .10 .25 .20 .20 .17 .21 .14
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 2.1 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
2bel.b
2ilt.a
2irw.b
2rbe.c
3byz.c
3bzu.b
3ch6.a
3czr.a
3czr.b
3d3e.b
3d4n.a
3d5q.b
3ey4.c
3fco.a
3frj.a
3frj.b
3h6k.b
3hfg.a
3oq1.b
3pdj.b
3qqp.b
3tfq.a
4bb5.a
4bb6.a
4bb6.b
4c7j.a
4c7k.a
4c7k.d
4hfr.b
4hx5.b
4iju.a
4ijv.a
4ijw.a
4k1l.d
4p38.a
4yyz.b
[1] 2bel.b
0
2.9 2.9 2.9 2.8 3.0 2.9 3.0 2.6 3.0 3.0 3.1 2.9 3.0 2.9 3.0 3.1 3.0 2.9 2.9 2.9 2.9 2.7 2.9 3.1 3.0 3.0 3.0 3.1 3.0 2.9 2.9 2.9 3.4 3.0 3.0
[1] 2ilt.a 2.9
0
2.2 2.2 2.1 2.3 2.2 1.0 2.0 1.6 1.0 2.3 2.1 1.8 1.4 1.7 2.2 1.4 2.2 3.4 2.2 2.2 2.1 0.9 2.3 2.3 1.1 0.9 1.4 2.3 2.3 2.3 2.2 2.5 2.0 1.7
[1] 2irw.b 2.9 2.2
0
0.7 0.7 0.9 0.6 1.3 1.9 1.1 1.2 0.9 0.7 1.6 1.2 1.1 0.7 1.0 1.0 6.6 0.7 0.6 0.7 1.2 4.2 0.8 1.1 1.1 1.5 0.7 0.6 0.6 0.7 1.4 1.7 1.8
[1] 2rbe.c 2.9 2.2 0.7
0
0.7 0.9 0.7 1.3 1.9 1.2 1.3 0.8 0.5 1.5 1.2 1.3 0.8 1.2 0.8 3.1 0.7 0.6 0.6 1.2 2.5 0.8 1.1 1.1 1.6 0.9 0.7 0.7 0.7 1.6 1.8 1.9
[1] 3byz.c 2.8 2.1 0.7 0.7
0
1.0 0.7 1.2 1.9 1.2 1.3 0.8 0.6 1.5 1.2 1.1 0.9 1.1 0.8 3.2 0.7 0.7 0.8 1.1 2.4 0.8 1.0 1.1 1.4 0.8 0.7 0.7 0.7 1.5 1.7 1.9
[1] 3bzu.b 3.0 2.3 0.9 0.9 1.0
0
1.1 1.5 1.9 1.2 1.4 0.8 1.0 1.7 1.3 1.4 0.8 1.1 1.0 5.4 1.0 1.1 1.1 1.4 3.0 0.9 1.3 1.3 1.6 0.9 1.1 1.2 1.2 1.5 1.9 2.0
[1] 3ch6.a 2.9 2.2 0.6 0.7 0.7 1.1
0
1.3 1.9 1.2 1.3 1.0 0.8 1.5 1.2 1.1 0.8 1.1 1.0 5.8 0.6 0.5 0.7 1.2 3.6 0.8 1.2 1.1 1.5 0.7 0.5 0.4 0.5 1.4 1.7 1.9
[1] 3czr.a 3.0 1.0 1.3 1.3 1.2 1.5 1.3
0
1.4 0.9 0.8 1.3 1.2 0.8 0.9 1.2 1.2 1.2 1.2 1.8 1.3 1.3 1.1 0.9 1.8 1.2 1.1 0.9 0.9 1.4 1.4 1.3 1.2 1.8 1.0 1.7
[1] 3czr.b 2.6 2.0 1.9 1.9 1.9 1.9 1.9 1.4
0
1.2 1.5 1.9 1.8 1.3 1.1 1.8 2.0 1.7 1.7 3.2 1.9 1.9 1.7 1.4 1.7 1.8 1.8 1.6 1.3 2.1 2.0 2.0 1.9 2.3 1.3 1.7
[1] 3d3e.b 3.0 1.6 1.1 1.2 1.2 1.2 1.2 0.9 1.2
0
1.1 1.1 1.2 0.9 0.8 1.2 1.2 1.1 1.0 2.2 1.2 1.2 1.1 0.9 1.5 1.0 1.1 1.1 0.8 1.3 1.3 1.3 1.1 1.8 1.3 1.4
[1] 3d4n.a 3.0 1.0 1.2 1.3 1.3 1.4 1.3 0.8 1.5 1.1
0
1.3 1.3 0.9 1.1 1.3 1.3 1.1 1.3 2.3 1.3 1.3 1.1 0.9 1.9 1.3 1.2 0.8 0.8 1.5 1.4 1.4 1.2 2.0 1.4 1.6
[1] 3d5q.b 3.1 2.3 0.9 0.8 0.8 0.8 1.0 1.3 1.9 1.1 1.3
0
0.8 2.0 1.2 1.2 0.7 1.0 1.0 7.2 0.8 0.9 1.1 1.2 4.6 0.8 1.1 1.2 1.5 0.8 1.0 1.0 0.9 1.7 1.9 2.0
[1] 3ey4.c 2.9 2.1 0.7 0.5 0.6 1.0 0.8 1.2 1.8 1.2 1.3 0.8
0
1.4 1.2 1.2 0.9 1.2 0.8 3.0 0.7 0.6 0.7 1.2 2.4 0.8 1.0 1.1 1.5 0.9 0.7 0.7 0.7 1.6 1.7 1.9
[1] 3fco.a 3.0 1.8 1.6 1.5 1.5 1.7 1.5 0.8 1.3 0.9 0.9 2.0 1.4
0
0.8 1.0 1.5 1.3 1.6 6.1 1.7 1.6 1.5 1.1 3.8 1.7 1.4 1.0 1.0 1.6 1.7 1.7 1.6 2.0 1.0 1.7
[1] 3frj.a 2.9 1.4 1.2 1.2 1.2 1.3 1.2 0.9 1.1 0.8 1.1 1.2 1.2 0.8
0
1.1 1.1 1.1 1.2 2.2 1.1 1.2 1.1 1.0 1.5 1.1 1.2 1.0 0.8 1.3 1.3 1.3 1.2 1.8 0.9 1.6
[1] 3frj.b 3.0 1.7 1.1 1.3 1.1 1.4 1.1 1.2 1.8 1.2 1.3 1.2 1.2 1.0 1.1
0
1.2 1.1 1.2 2.0 1.1 1.1 1.2 1.4 2.2 1.1 1.3 1.3 1.2 1.1 1.1 1.1 1.1 1.8 1.4 2.2
[1] 3h6k.b 3.1 2.2 0.7 0.8 0.9 0.8 0.8 1.2 2.0 1.2 1.3 0.7 0.9 1.5 1.1 1.2
0
0.9 0.9 3.0 0.6 0.8 0.9 1.2 2.5 0.7 1.1 1.1 1.5 0.7 0.8 0.9 0.8 1.4 1.8 2.0
[1] 3hfg.a 3.0 1.4 1.0 1.2 1.1 1.1 1.1 1.2 1.7 1.1 1.1 1.0 1.2 1.3 1.1 1.1 0.9
0
1.1 1.7 0.9 1.1 1.2 0.9 2.2 0.9 1.1 1.1 0.9 0.9 1.1 1.1 1.1 1.6 1.8 1.9
[1] 3oq1.b 2.9 2.2 1.0 0.8 0.8 1.0 1.0 1.2 1.7 1.0 1.3 1.0 0.8 1.6 1.2 1.2 0.9 1.1
0
6.8 0.9 0.9 0.9 1.2 4.5 1.0 1.2 1.2 1.5 1.0 0.9 1.0 1.0 1.5 1.7 1.9
[1] 3pdj.b 2.9 3.4 6.6 3.1 3.2 5.4 5.8 1.8 3.2 2.2 2.3 7.2 3.0 6.1 2.2 2.0 3.0 1.7 6.8
0
6.7 7.1 6.7 1.8 6.2 7.7 2.0 1.6 3.4 3.1 7.6 7.0 6.0 6.6 6.7 2.8
[1] 3qqp.b 2.9 2.2 0.7 0.7 0.7 1.0 0.6 1.3 1.9 1.2 1.3 0.8 0.7 1.7 1.1 1.1 0.6 0.9 0.9 6.7
0
0.6 0.7 1.2 4.5 0.7 1.1 1.1 1.5 0.5 0.7 0.7 0.6 1.3 1.8 1.9
[1] 3tfq.a 2.9 2.2 0.6 0.6 0.7 1.1 0.5 1.3 1.9 1.2 1.3 0.9 0.6 1.6 1.2 1.1 0.8 1.1 0.9 7.1 0.6
0
0.6 1.1 4.9 0.6 1.1 1.0 1.6 0.7 0.4 0.5 0.5 1.5 1.7 1.9
[1] 4bb5.a 2.7 2.1 0.7 0.6 0.8 1.1 0.7 1.1 1.7 1.1 1.1 1.1 0.7 1.5 1.1 1.2 0.9 1.2 0.9 6.7 0.7 0.6
0
1.1 4.3 0.7 1.0 1.0 1.5 0.9 0.7 0.7 0.7 1.5 1.5 1.7
[1] 4bb6.a 2.9 0.9 1.2 1.2 1.1 1.4 1.2 0.9 1.4 0.9 0.9 1.2 1.2 1.1 1.0 1.4 1.2 0.9 1.2 1.8 1.2 1.1 1.1
0
1.9 1.1 1.0 0.6 0.8 1.3 1.3 1.2 1.1 1.9 1.5 1.5
[1] 4bb6.b 3.1 2.3 4.2 2.5 2.4 3.0 3.6 1.8 1.7 1.5 1.9 4.6 2.4 3.8 1.5 2.2 2.5 2.2 4.5 6.2 4.5 4.9 4.3 1.9
0
5.4 2.3 2.2 0.8 2.6 5.4 4.9 3.8 4.4 4.0 1.5
[1] 4c7j.a 3.0 2.3 0.8 0.8 0.8 0.9 0.8 1.2 1.8 1.0 1.3 0.8 0.8 1.7 1.1 1.1 0.7 0.9 1.0 7.7 0.7 0.6 0.7 1.1 5.4
0
0.9 1.1 1.5 0.7 0.8 0.9 0.7 1.6 1.7 2.0
[1] 4c7k.a 3.0 1.1 1.1 1.1 1.0 1.3 1.2 1.1 1.8 1.1 1.2 1.1 1.0 1.4 1.2 1.3 1.1 1.1 1.2 2.0 1.1 1.1 1.0 1.0 2.3 0.9
0
1.0 1.1 1.2 1.2 1.2 1.0 1.9 1.6 1.9
[1] 4c7k.d 3.0 0.9 1.1 1.1 1.1 1.3 1.1 0.9 1.6 1.1 0.8 1.2 1.1 1.0 1.0 1.3 1.1 1.1 1.2 1.6 1.1 1.0 1.0 0.6 2.2 1.1 1.0
0
0.8 1.3 1.1 1.1 1.0 1.9 1.5 1.7
[1] 4hfr.b 3.1 1.4 1.5 1.6 1.4 1.6 1.5 0.9 1.3 0.8 0.8 1.5 1.5 1.0 0.8 1.2 1.5 0.9 1.5 3.4 1.5 1.6 1.5 0.8 0.8 1.5 1.1 0.8
0
1.6 1.6 1.6 1.5 2.1 0.9 0.8
[1] 4hx5.b 3.0 2.3 0.7 0.9 0.8 0.9 0.7 1.4 2.1 1.3 1.5 0.8 0.9 1.6 1.3 1.1 0.7 0.9 1.0 3.1 0.5 0.7 0.9 1.3 2.6 0.7 1.2 1.3 1.6
0
0.7 0.8 0.8 1.4 1.9 2.1
[1] 4iju.a 2.9 2.3 0.6 0.7 0.7 1.1 0.5 1.4 2.0 1.3 1.4 1.0 0.7 1.7 1.3 1.1 0.8 1.1 0.9 7.6 0.7 0.4 0.7 1.3 5.4 0.8 1.2 1.1 1.6 0.7
0
0.3 0.7 1.4 1.7 1.9
[1] 4ijv.a 2.9 2.3 0.6 0.7 0.7 1.2 0.4 1.3 2.0 1.3 1.4 1.0 0.7 1.7 1.3 1.1 0.9 1.1 1.0 7.0 0.7 0.5 0.7 1.2 4.9 0.9 1.2 1.1 1.6 0.8 0.3
0
0.6 1.5 1.7 1.8
[1] 4ijw.a 2.9 2.2 0.7 0.7 0.7 1.2 0.5 1.2 1.9 1.1 1.2 0.9 0.7 1.6 1.2 1.1 0.8 1.1 1.0 6.0 0.6 0.5 0.7 1.1 3.8 0.7 1.0 1.0 1.5 0.8 0.7 0.6
0
1.6 1.7 1.9
[1] 4k1l.d 3.4 2.5 1.4 1.6 1.5 1.5 1.4 1.8 2.3 1.8 2.0 1.7 1.6 2.0 1.8 1.8 1.4 1.6 1.5 6.6 1.3 1.5 1.5 1.9 4.4 1.6 1.9 1.9 2.1 1.4 1.4 1.5 1.6
0
2.1 2.3
[1] 4p38.a 3.0 2.0 1.7 1.8 1.7 1.9 1.7 1.0 1.3 1.3 1.4 1.9 1.7 1.0 0.9 1.4 1.8 1.8 1.7 6.7 1.8 1.7 1.5 1.5 4.0 1.7 1.6 1.5 0.9 1.9 1.7 1.7 1.7 2.1
0
1.8
[1] 4yyz.b 3.0 1.7 1.8 1.9 1.9 2.0 1.9 1.7 1.7 1.4 1.6 2.0 1.9 1.7 1.6 2.2 2.0 1.9 1.9 2.8 1.9 1.9 1.7 1.5 1.5 2.0 1.9 1.7 0.8 2.1 1.9 1.8 1.9 2.3 1.8
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 1.2 Å)

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

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pocketpocket
≥10 Å
9 Å
8 Å
7 Å
6 Å
5 Å
4 Å
3 Å
2 Å
1 Å
0 Å
2bel.b
2ilt.a
2irw.b
2rbe.c
3byz.c
3bzu.b
3ch6.a
3czr.a
3czr.b
3d3e.b
3d4n.a
3d5q.b
3ey4.c
3fco.a
3frj.a
3frj.b
3h6k.b
3hfg.a
3oq1.b
3pdj.b
3qqp.b
3tfq.a
4bb5.a
4bb6.a
4bb6.b
4c7j.a
4c7k.a
4c7k.d
4hfr.b
4hx5.b
4iju.a
4ijv.a
4ijw.a
4k1l.d
4p38.a
4yyz.b
[1] 2bel.b
0
3.8 3.9 4.0 4.1 3.9 4.0 4.0 3.6 3.9 4.0 4.2 4.0 4.1 4.0 4.2 3.6 3.9 4.0 4.0 3.9 3.9 3.9 3.9 4.2 3.9 4.1 4.0 4.2 4.0 4.0 3.9 4.0 4.2 4.2 4.0
[1] 2ilt.a 3.8
0
2.4 2.6 2.6 2.7 2.6 1.7 2.8 1.9 1.7 2.8 2.6 2.4 2.0 2.1 2.1 1.7 2.7 4.3 2.5 2.5 2.7 2.0 3.1 2.7 1.8 1.9 2.2 2.8 2.6 2.6 2.6 2.8 2.8 2.5
[1] 2irw.b 3.9 2.4
0
1.4 1.5 1.6 1.2 2.1 2.6 1.8 1.9 1.7 1.4 2.4 2.3 1.9 1.4 1.5 1.6 7.8 1.2 1.1 1.6 2.2 4.6 1.5 1.9 2.1 2.4 1.4 1.2 1.1 1.2 1.9 2.6 2.6
[1] 2rbe.c 4.0 2.6 1.4
0
1.1 1.6 1.3 2.1 3.0 2.0 2.2 1.6 0.7 2.4 2.5 1.9 1.5 1.8 1.7 4.1 1.4 1.2 1.5 2.2 3.4 1.7 1.9 2.1 2.6 1.6 1.2 1.3 1.3 2.0 2.8 2.9
[1] 3byz.c 4.1 2.6 1.5 1.1
0
1.7 1.1 2.1 2.9 2.0 2.0 1.7 1.1 2.3 2.4 1.8 1.4 1.7 1.5 4.1 1.3 1.3 1.4 2.2 3.2 1.6 1.8 2.1 2.4 1.5 1.5 1.3 1.1 2.1 2.5 2.7
[1] 3bzu.b 3.9 2.7 1.6 1.6 1.7
0
1.6 2.5 2.9 2.0 2.2 1.4 1.5 2.6 2.5 2.1 1.6 1.8 1.5 6.2 1.4 1.6 1.8 2.4 3.8 1.8 2.1 2.4 2.6 1.4 1.6 1.7 1.7 2.1 2.9 3.0
[1] 3ch6.a 4.0 2.6 1.2 1.3 1.1 1.6
0
2.1 2.8 1.9 1.9 1.6 1.3 2.4 2.3 1.7 1.4 1.5 1.5 6.9 1.0 0.9 1.6 2.3 4.4 1.6 1.9 2.1 2.4 1.2 1.2 0.9 0.9 2.0 2.6 2.8
[1] 3czr.a 4.0 1.7 2.1 2.1 2.1 2.5 2.1
0
2.2 1.7 1.7 2.5 2.0 1.2 1.4 1.9 1.6 2.0 2.4 2.8 2.0 2.1 2.1 1.5 2.5 2.2 1.9 1.5 1.5 2.2 2.3 2.1 2.0 2.6 1.6 2.5
[1] 3czr.b 3.6 2.8 2.6 3.0 2.9 2.9 2.8 2.2
0
2.2 2.4 3.0 2.9 2.2 2.3 3.2 2.3 2.2 2.7 4.2 2.8 2.8 2.8 2.1 2.5 2.7 2.5 2.2 2.1 3.0 2.9 2.8 2.8 3.1 2.5 2.6
[1] 3d3e.b 3.9 1.9 1.8 2.0 2.0 2.0 1.9 1.7 2.2
0
1.9 2.1 1.9 2.0 1.6 1.8 1.6 1.5 1.9 3.2 1.8 1.8 2.0 1.7 2.4 1.8 1.8 1.8 2.1 2.0 2.0 1.9 1.8 2.5 2.3 2.1
[1] 3d4n.a 4.0 1.7 1.9 2.2 2.0 2.2 1.9 1.7 2.4 1.9
0
2.3 2.1 1.8 2.1 2.2 1.7 1.6 2.1 3.1 1.8 1.9 2.0 2.0 2.8 2.1 2.1 1.9 1.9 2.1 2.2 2.0 1.8 2.6 2.3 2.4
[1] 3d5q.b 4.2 2.8 1.7 1.6 1.7 1.4 1.6 2.5 3.0 2.1 2.3
0
1.5 2.9 2.4 2.1 1.2 1.5 1.7 8.2 1.5 1.6 2.0 2.3 5.0 1.7 1.8 2.3 2.5 1.6 1.7 1.8 1.7 2.3 2.9 2.9
[1] 3ey4.c 4.0 2.6 1.4 0.7 1.1 1.5 1.3 2.0 2.9 1.9 2.1 1.5
0
2.3 2.4 1.8 1.5 1.8 1.6 4.0 1.3 1.2 1.5 2.2 3.4 1.6 1.8 2.1 2.5 1.6 1.2 1.3 1.2 2.0 2.6 2.9
[1] 3fco.a 4.1 2.4 2.4 2.4 2.3 2.6 2.4 1.2 2.2 2.0 1.8 2.9 2.3
0
1.9 2.1 1.7 1.9 2.6 7.6 2.5 2.5 2.5 1.9 4.2 2.7 1.8 1.8 1.4 2.4 2.5 2.4 2.2 2.9 1.6 2.6
[1] 3frj.a 4.0 2.0 2.3 2.5 2.4 2.5 2.3 1.4 2.3 1.6 2.1 2.4 2.4 1.9
0
2.1 1.6 1.9 2.3 3.5 2.2 2.2 2.5 1.7 2.4 2.1 1.8 1.7 1.6 2.3 2.5 2.4 2.2 2.8 1.9 2.6
[1] 3frj.b 4.2 2.1 1.9 1.9 1.8 2.1 1.7 1.9 3.2 1.8 2.2 2.1 1.8 2.1 2.1
0
1.6 1.8 2.1 3.4 1.6 1.7 2.0 2.4 3.4 2.0 2.2 2.3 2.6 1.7 1.8 1.8 1.8 2.5 2.5 3.2
[1] 3h6k.b 3.6 2.1 1.4 1.5 1.4 1.6 1.4 1.6 2.3 1.6 1.7 1.2 1.5 1.7 1.6 1.6
0
1.1 1.4 3.1 1.4 1.4 1.4 1.4 2.7 1.2 1.3 1.4 1.6 1.4 1.5 1.4 1.5 1.9 2.1 2.1
[1] 3hfg.a 3.9 1.7 1.5 1.8 1.7 1.8 1.5 2.0 2.2 1.5 1.6 1.5 1.8 1.9 1.9 1.8 1.1
0
1.6 2.6 1.5 1.6 1.8 1.7 2.6 1.5 1.8 1.8 1.9 1.6 1.7 1.6 1.6 2.2 2.3 2.3
[1] 3oq1.b 4.0 2.7 1.6 1.7 1.5 1.5 1.5 2.4 2.7 1.9 2.1 1.7 1.6 2.6 2.3 2.1 1.4 1.6
0
8.2 1.6 1.6 1.8 2.3 4.9 1.7 2.0 2.2 2.4 1.6 1.7 1.6 1.6 2.2 2.7 2.8
[1] 3pdj.b 4.0 4.3 7.8 4.1 4.1 6.2 6.9 2.8 4.2 3.2 3.1 8.2 4.0 7.6 3.5 3.4 3.1 2.6 8.2
0
7.8 8.0 7.8 2.8 6.5 8.6 3.0 2.6 3.9 4.0 8.5 8.1 6.9 7.8 7.5 3.5
[1] 3qqp.b 3.9 2.5 1.2 1.4 1.3 1.4 1.0 2.0 2.8 1.8 1.8 1.5 1.3 2.5 2.2 1.6 1.4 1.5 1.6 7.8
0
1.0 1.5 2.2 4.8 1.6 1.8 2.0 2.4 1.0 1.4 1.2 1.1 1.9 2.6 2.8
[1] 3tfq.a 3.9 2.5 1.1 1.2 1.3 1.6 0.9 2.1 2.8 1.8 1.9 1.6 1.2 2.5 2.2 1.7 1.4 1.6 1.6 8.0 1.0
0
1.5 2.3 5.1 1.5 1.9 2.2 2.5 1.2 1.1 0.9 0.9 1.9 2.6 2.9
[1] 4bb5.a 3.9 2.7 1.6 1.5 1.4 1.8 1.6 2.1 2.8 2.0 2.0 2.0 1.5 2.5 2.5 2.0 1.4 1.8 1.8 7.8 1.5 1.5
0
2.2 4.8 1.5 1.9 2.1 2.4 1.6 1.6 1.5 1.3 2.1 2.5 2.6
[1] 4bb6.a 3.9 2.0 2.2 2.2 2.2 2.4 2.3 1.5 2.1 1.7 2.0 2.3 2.2 1.9 1.7 2.4 1.4 1.7 2.3 2.8 2.2 2.3 2.2
0
2.3 2.1 1.7 0.8 1.4 2.3 2.5 2.3 2.2 2.8 2.2 2.3
[1] 4bb6.b 4.2 3.1 4.6 3.4 3.2 3.8 4.4 2.5 2.5 2.4 2.8 5.0 3.4 4.2 2.4 3.4 2.7 2.6 4.9 6.5 4.8 5.1 4.8 2.3
0
5.7 2.8 2.4 1.4 3.4 5.9 5.2 4.4 4.9 4.2 2.0
[1] 4c7j.a 3.9 2.7 1.5 1.7 1.6 1.8 1.6 2.2 2.7 1.8 2.1 1.7 1.6 2.7 2.1 2.0 1.2 1.5 1.7 8.6 1.6 1.5 1.5 2.1 5.7
0
1.6 2.0 2.2 1.4 1.8 1.6 1.5 2.2 2.6 2.7
[1] 4c7k.a 4.1 1.8 1.9 1.9 1.8 2.1 1.9 1.9 2.5 1.8 2.1 1.8 1.8 1.8 1.8 2.2 1.3 1.8 2.0 3.0 1.8 1.9 1.9 1.7 2.8 1.6
0
1.6 1.4 1.9 2.1 2.0 1.7 2.7 2.1 2.6
[1] 4c7k.d 4.0 1.9 2.1 2.1 2.1 2.4 2.1 1.5 2.2 1.8 1.9 2.3 2.1 1.8 1.7 2.3 1.4 1.8 2.2 2.6 2.0 2.2 2.1 0.8 2.4 2.0 1.6
0
1.3 2.2 2.4 2.2 2.0 2.8 2.2 2.3
[1] 4hfr.b 4.2 2.2 2.4 2.6 2.4 2.6 2.4 1.5 2.1 2.1 1.9 2.5 2.5 1.4 1.6 2.6 1.6 1.9 2.4 3.9 2.4 2.5 2.4 1.4 1.4 2.2 1.4 1.3
0
2.5 2.6 2.5 2.4 3.0 1.4 1.8
[1] 4hx5.b 4.0 2.8 1.4 1.6 1.5 1.4 1.2 2.2 3.0 2.0 2.1 1.6 1.6 2.4 2.3 1.7 1.4 1.6 1.6 4.0 1.0 1.2 1.6 2.3 3.4 1.4 1.9 2.2 2.5
0
1.5 1.3 1.2 2.0 2.7 2.9
[1] 4iju.a 4.0 2.6 1.2 1.2 1.5 1.6 1.2 2.3 2.9 2.0 2.2 1.7 1.2 2.5 2.5 1.8 1.5 1.7 1.7 8.5 1.4 1.1 1.6 2.5 5.9 1.8 2.1 2.4 2.6 1.5
0
0.9 1.3 1.9 2.7 3.0
[1] 4ijv.a 3.9 2.6 1.1 1.3 1.3 1.7 0.9 2.1 2.8 1.9 2.0 1.8 1.3 2.4 2.4 1.8 1.4 1.6 1.6 8.1 1.2 0.9 1.5 2.3 5.2 1.6 2.0 2.2 2.5 1.3 0.9
0
1.0 1.8 2.6 2.9
[1] 4ijw.a 4.0 2.6 1.2 1.3 1.1 1.7 0.9 2.0 2.8 1.8 1.8 1.7 1.2 2.2 2.2 1.8 1.5 1.6 1.6 6.9 1.1 0.9 1.3 2.2 4.4 1.5 1.7 2.0 2.4 1.2 1.3 1.0
0
2.0 2.5 2.7
[1] 4k1l.d 4.2 2.8 1.9 2.0 2.1 2.1 2.0 2.6 3.1 2.5 2.6 2.3 2.0 2.9 2.8 2.5 1.9 2.2 2.2 7.8 1.9 1.9 2.1 2.8 4.9 2.2 2.7 2.8 3.0 2.0 1.9 1.8 2.0
0
3.0 3.2
[1] 4p38.a 4.2 2.8 2.6 2.8 2.5 2.9 2.6 1.6 2.5 2.3 2.3 2.9 2.6 1.6 1.9 2.5 2.1 2.3 2.7 7.5 2.6 2.6 2.5 2.2 4.2 2.6 2.1 2.2 1.4 2.7 2.7 2.6 2.5 3.0
0
2.6
[1] 4yyz.b 4.0 2.5 2.6 2.9 2.7 3.0 2.8 2.5 2.6 2.1 2.4 2.9 2.9 2.6 2.6 3.2 2.1 2.3 2.8 3.5 2.8 2.9 2.6 2.3 2.0 2.7 2.6 2.3 1.8 2.9 3.0 2.9 2.7 3.2 2.6
0
[Binding site full-atom RMSD matrix]







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