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BXA1_CLOBO_2_425

Botulinum neurotoxin type A [Peptidase M27 family]

Composition of the binding site

Protein chains monomer
A1 (BXA1_CLOBO):66:71, 159, 161:170, 187, 193:196, 215, 220, 223, 224, 227, 231, 244, 245, 247, 250, 251, 253:259, 261, 262, 266, 351, 363, 366:373, 419, 422:428, 459, 460, 531, 534, 535, 53766:71, 159, 161:170, 187, 193:196, 215, 220, 223, 224, 227, 231, 244, 245, 247, 250, 251, 253:259, 261, 262, 266, 351, 363, 366:373, 419, 422:428, 459, 460, 531, 534, 535, 537
Metals (Me):Zn

Full PDB list

1xtf, 1xtg, 2ilp, 2ima, 2imb, 2imc, 2ise, 2isg, 2ish, 2nyy, 2w2d, 3bok, 3bon, 3boo, 3bta, 3bwi, 3c88, 3c89, 3c8a, 3c8b, 3dda, 3ddb, 3ds9, 3dse, 3k3q, 3nf3, 3qix, 3qiy, 3qiz, 3qj0, 3qw5, 3qw6, 3qw7, 3qw8, 3v0a, 3zur, 3zus, 4ej5, 4el4, 4elc, 4hev, 4ks6, 4ktx, 4kuf, 4zjx, 5v8p, 5v8r, 5v8u, 5vgv, 5vgx (redundant Pocketome entry)

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1 Me
K
6
6
Q
6
7
V
6
8
P
6
9
V
7
0
D
1
5
9
I
1
6
1
Q
1
6
2
F
1
6
3
E
1
6
4
C
1
6
5
K
1
6
6
T
1
9
3
F
1
9
4
G
1
9
5
F
1
9
6
T
2
1
5
T
2
2
0
H
2
2
3
E
2
2
4
H
2
2
7
V
2
4
5
Y
2
5
0
Y
2
5
1
M
2
5
3
S
2
5
4
L
2
5
6
E
2
5
7
V
2
5
8
S
2
5
9
E
2
6
2
R
3
6
3
Y
3
6
6
L
3
6
7
N
3
6
8
F
3
6
9
D
3
7
0
K
3
7
1
V
3
7
3
F
4
2
3
[1]2imb.b ahl13 - - - - . . . . . . . . . . . . . . . . . - - - - - - . . . . . . . . . . . . - Zn
[1]2ise.a none . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . - Zn
[1]3boo.a ace.csoRATKML59 - - . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Zn
[1]3c88.a na,RRGCnh234 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Zn
[1]3c89.a RRGMnh235 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Zn
[1]3c8a.a RRGLnh235 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Zn
[1]3c8b.a RRGInh235 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Zn
[1]3dda.a QRATKMnh250 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Zn
[1]3ddb.a RRATKMnh252 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Zn
[1]3ds9.a 01wRWTdabMLG75 . . . . . . . . . . . . . . . . . . . . . . - - - . . . . . . . . . . . . . . - Zn
[1]3nf3.a RRFaibAMLA61 . . . . . . . . . . . . . . . . . . . . . . - - - - . . . . . . . . . . . . . - Zn
[1]3qw5.a RRGFnh238 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Zn
[1]3qw6.a na,RYGCnh235 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Zn
[1]3qw7.a na,RRFCnh241 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Zn
[1]3qw8.a CRGCnh2,na29 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Zn
[1]4el4.a none . . . . . . . . . . S . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Zn
[1]4elc.a lmr9 . . . . . . . . . . * . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Zn
[1]4ks6.a mpt.dpp.darGdpn.nh238 . . . . . . . . . . * . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Zn
[1]4ktx.a mpt.dppRGLnh235 . . . . . . . . . . * . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Zn
[1]4zjx.a CdabRWTKCLnh269 . . . . . . . . . . . . . . . . . . . . . . - - . . . . . . . . . . . . . . . . Zn
[2]2ilp.b gb513 - - - . . . . . . . . . . . . . . . . . . - - - - - . . . . . . . . . . . . . - Zn
[2]2ima.a gb414 - - . . . . . . . . . . . . . . . . . . . - - - - - - . . . . . . . . . . . . - Zn
[2]3qiy.a qi124 . . . . . . . . . . . . . . . . . . . . . - - - - - - . . . . . . . . . . . . - Zn
[2]3qiz.a qi231 . . . . . . . . . . . . . . . . . . . . . - - - - - . . . . . . . . . . . . . - Zn
[2]3qj0.a qi327 . . . . . . . . . . . . . . . . . . . . . - - - - - - . . . . . . . . . . . . - Zn
[2]4hev.a axm15 - - - - . . . . . . . . . . . . . . . . . - - - - - - . . . . . . . . . . . . - Zn
[2]5v8p.b 90g17 - - - - . . . . . . . . . . . . . . . . . - - - - - - . . . . . . . . . . . . - Zn
[2]5v8r.a 90j17 - - - - . . . . . . . . . . . . . . . . . - - - - - - - . . . . . . . - . . . - Zn
[2]5v8u.a 90m18 - - - - . . . . . . . . . . . . . . . . . - - - - - - . . . . . . . - - - . . - Zn
[3]1xtg.a ANQRATKM62 . . . . . . . . . . . . . . . . . . . Q . . . . . . . . . . . . F . . . . . . V Zn
[3]3v0a.a none . . . . . . . . . . . . . . . . . . . Q . . . . . . . . . . . A F . . . . . . . Zn
[3]3zur.b none . . . . . . . . . . . . . . . . . . . Q Y . . . . . . . . . . . . . . . . . . .
[3]3zus.b none . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Zn
[4]4kuf.a none . . . . . . . . . . * . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Zn
[5]1xtf.a none . . . . . . . . . . . . . . . . . . . Q . . - - - - . . . . . . F . . . . . . H Zn

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 Me
K
6
6
Q
6
7
V
6
8
P
6
9
V
7
0
S
7
1
D
1
5
9
I
1
6
1
Q
1
6
2
F
1
6
3
E
1
6
4
C
1
6
5
K
1
6
6
S
1
6
7
F
1
6
8
G
1
6
9
H
1
7
0
R
1
8
7
T
1
9
3
F
1
9
4
G
1
9
5
F
1
9
6
T
2
1
5
T
2
2
0
H
2
2
3
E
2
2
4
H
2
2
7
R
2
3
1
K
2
4
4
V
2
4
5
T
2
4
7
Y
2
5
0
Y
2
5
1
M
2
5
3
S
2
5
4
G
2
5
5
L
2
5
6
E
2
5
7
V
2
5
8
S
2
5
9
E
2
6
1
E
2
6
2
F
2
6
6
E
3
5
1
R
3
6
3
Y
3
6
6
L
3
6
7
N
3
6
8
F
3
6
9
D
3
7
0
K
3
7
1
A
3
7
2
V
3
7
3
F
4
1
9
L
4
2
2
F
4
2
3
E
4
2
4
F
4
2
5
Y
4
2
6
K
4
2
7
L
4
2
8
N
4
5
9
W
4
6
0
M
5
3
1
I
5
3
4
E
5
3
5
F
5
3
7
[1]2imb.b - - - - . . . . . . * . . . . . . . . * . . . . . . . . - - - - - - - - - . * . . . . . . * . . . * . . . - - - - - - - - - - - - - - Zn
[1]2ise.a . . . . . . . . . . * . . . . . . . . * . . . . . . . . . . . . . . . . * . . . . . . . . * . . . * . . . . G - - - - - - - - - - - - Zn
[1]3boo.a - - . . . . . . * . * . . . . . . . . * . . . . . . . . . . . . * . . . * . . . . . . . . * . . . * . . . . . . . . - - - - - - - - - Zn
[1]3c88.a . . . . . . . . * . * . . . . . . . . * . . . . . . . . . . . . * . . . * . . . . . . . . * . . . * . . . . . . - - - - - - - - - - - Zn
[1]3c89.a . . . . . . . . * . * . . . . . . . . * . . . . . . . . . . . . * . . . . . . . . . . . . * . . . * . . . . . . - - - - - - - - - - - Zn
[1]3c8a.a . . . . . . . . * . * . . . . . . . . * . . . . . . . . . . . . * . . . . . . . . . . . . * . . . * . . . . . . - - - - - - - - - - - Zn
[1]3c8b.a . . . . . . . . * . * . . . . . . . . * . . . . . . . . . . . . * . . . . . . . . . . . . * . . . * . . . . . . - - - - - - - - - - - Zn
[1]3dda.a . . . . . . . . * . * . . . . . . . . * . . . . . . . . . . . . * . . . * . . . . . . . . * . . . * . . . . . . - - - - - - - - - - - Zn
[1]3ddb.a . . . . . . . . * . * . . . . . . . . * . . . . . . . . . . . . * . . . * . . . . . . . . * . . . * . . . . . . - - - - - - - - - - - Zn
[1]3ds9.a . . . . . . . . . . * . . . . . . . . * . . . . . . . . . . . - - - . . . . . . . . . . . . . . * * . . . - - - - - - - - - - - - - - Zn
[1]3nf3.a * . . . . . . . . . * . . . . . . . . * . . . . . . . . . . - - - - - - . . . . . . . . . . . . * * . . . - - - - - - - - - - - - - - Zn
[1]3qw5.a . . . . . . . . * . * . . . . . . . . * . . . . . . . . . . . . * . . . * . . . . . . . . * . . . * . . . . . . - - - - - - - - - - - Zn
[1]3qw6.a . . * . . . . . * . * . . . . . . . . * . . . . . . . . . . . . * . . . . . . . . . . . . . . . . * . . . . . . - - - - - - - - - - - Zn
[1]3qw7.a . . * . * . . . . . * . . . . . . . . * . . . . . . . . . . . . * . . . . . . . . . . . . * . . . * . . . . . . - - - - - - - - - - - Zn
[1]3qw8.a . . . . . . . . * . * . . . . . . . . * . . . . . . . . . . . . * . . . . . . . . . . . . * . . . * . . . . . . - - - - - - - - - - - Zn
[1]4el4.a . . * . . . . . * . * S . . . . . . . * . . . . . . . . . . . . * . . . * . . . . . . . . * . . . * . . . . . . . * - - - - - - - - - Zn
[1]4elc.a . . . . . . . . . . * * . . . . . . . * . . . . . . . . . . . . * . . . . . . . . . . . . * . . . * . . . . . . . . - - - - - - - - - Zn
[1]4ks6.a . . . . . . . . * * * * * . . . . . . * . . . . . . . . . . . . * . . . . . . . . . . . . . . . . * . . . . . . . . - - - - - - - - - Zn
[1]4ktx.a . . . . . . . . * * * * . . . . . . . * . . . . . . . . . . . . * . . . . . . . . . . . . . . . . * . . . . . . . . - - - - - - - - - Zn
[1]4zjx.a . . * . . . . . . . * . . . . . . . . * . . . . . . . . . . - - - . . . . . . . . . . . . . . . . * . . . . . . - - - - - - - - - - - Zn
[2]2ilp.b - - - * . . . . * * * . . . . . . . . * . . . . . . . . - - - - - - - - . . . . . . . . . * * . * . . . . - - - - - - - - - - - - - - Zn
[2]2ima.a - - * * . . . . . . * . . . . . . . . * . . . . . . . . . - - - - - - - - . . . . . . . . * * . * . . . . - - - - - - - - - - - - - - Zn
[2]3qiy.a . . * * * . . . . . * . . . . . . . . * . . . . . . . . - - - - - - - - - * . . . . . . . * * * . . . . . . - - - - - - - - - - - - - Zn
[2]3qiz.a . . * * * . . . . . * . . . . . . . . * . . . . . . . . . - - - - - - - . . . . . . . . . * * . . . . . . . - - - - - - - - - - - - - Zn
[2]3qj0.a . . * * * . . . . . * . . . . . . . . * . . . . . . . . - - - - - - - - - . . . . . . . . . * . * . . . . . - - - - - - - - - - - - - Zn
[2]4hev.a - - - - * . . . * . * . . . . . . . . * . . . . . . . . - - - - - - - - - . . . . . . . . * * . * . . . . - - - - - - - - - - - - - - Zn
[2]5v8p.b - - - - . . . . * . * . . . . . . . . * . . . . . . . . - - - - - - - - - . . . . . . . . * * . * . . . . - - - - - - - - - - - - - - Zn
[2]5v8r.a - - - - . . . . . . * . . . . . . . . * . . . . . . . . . - - - - - - - - - * . . . . . . . * . - . . . . - - - - - - - - - - - - - - Zn
[2]5v8u.a - - - - . . . . . * * . . . . . . . . * . . . . . . . . - - - - - - - - - . . . . . . . . * * - - - . . . - - - - - - - - - - - - - - Zn
[3]1xtg.a . * * * . . . . . . * . . . . . . . . * . . . . . Q . . . . . . . . . . * . . . . . . . . F . . * * . . . . . V P R - - - - - - - - - Zn
[3]3v0a.a . * * * . . . . . . * . . . . . . . . * . . . . . Q . . . . . . . . . . * * . . . * . . A F . . * * . . . . . . . . . . . * * . * . * Zn
[3]3zur.b . * * * . . . . . . * . . . . . . . . * . . . . . Q Y . . . . . . . . . * * * . . * . . . . . . * * . . . . . . . . . . . . * . * . *
[3]3zus.b * * * * . . . . . . * . . . . . . . . * . . . . . . . . . . . . . . . . * * . . . . . . . * . . * * . . . . . . . . . . . * * . . . * Zn
[4]4kuf.a . . . . . . . . * * * 0ql * * * . . . . * . . . . . . . * . . . . * . . . . . . . . . . . . * . . . * . . . . . . . . - - - - - - - - - Zn
[5]1xtf.a . . . . . . . . . . * . . . . . . . . * . . . . . Q . . . . - - - - - - . . . . . . . . . F . . . * . . . . G H H H H H H - - - - - - Zn

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
2imb.b:ahl
2ise.a is apo
3boo.a:ace.csoRATKML
3c88.a:RRGCnh2,na
3c89.a:RRGMnh2
3c8a.a:RRGLnh2
3c8b.a:RRGInh2
3dda.a:QRATKMnh2
3ddb.a:RRATKMnh2
3ds9.a:01wRWTdabMLG
3nf3.a:RRFaibAMLA
3qw5.a:RRGFnh2
3qw6.a:RYGCnh2,na
3qw7.a:RRFCnh2,na
3qw8.a:CRGCnh2,na
4el4.a is apo
4elc.a:lmr
4ks6.a:mpt.dpp.darGdpn.nh2
4ktx.a:mpt.dppRGLnh2
4zjx.a:CdabRWTKCLnh2
2ilp.b:gb5
2ima.a:gb4
3qiy.a:qi1
3qiz.a:qi2
3qj0.a:qi3
4hev.a:axm
5v8p.b:90g
5v8r.a:90j
5v8u.a:90m
1xtg.a:ANQRATKM
3v0a.a is apo
3zur.b is apo
3zus.b is apo
4kuf.a is apo
1xtf.a is apo
[1] 2imb.b
0.1
- 0.4 1.2 1.1 1.1 1.0 1.7 1.2 1.8 0.8 1.3 1.3 1.1 1.1 - 0.2 5.0 5.1 2.1 0.5 0.5 2.3 1.1 1.7 0 1.2 0.1 2.4 1.4 - - - - -
[1] 2ise.a 0.1
-
0.7 1.0 0.6 0.9 1.1 1.2 1.7 1.6 1.0 0.8 0.5 0.3 0.8 - 0 4.5 4.4 1.8 0.5 0.4 2.1 1.3 1.2 0.1 1.5 0.2 1.9 1.9 - - - - -
[1] 3boo.a 0.1 -
0
0.2 0.1 0.1 0.1 0.2 0.2 5.5 2.8 0.3 0.2 0.9 0.1 - 0.3 4.0 3.4 6.0 0.2 0.6 1.6 1.3 1.5 0 1.3 0.4 2.0 2.3 - - - - -
[1] 3c88.a 0.2 - 1.2
0
0 0.5 0.9 1.5 1.4 6.7 2.3 0 0.3 0.1 0 - 0.2 3.2 3.4 6.8 0.8 1.1 1.5 1.2 2.4 0.1 2.2 0.5 2.3 1.8 - - - - -
[1] 3c89.a 0.1 - 0.7 0.1
0
0.3 0.4 0.9 0.8 7.0 1.7 0 0.1 0.1 0 - 0.1 3.0 3.4 6.2 0.7 0.7 1.2 1.2 2.2 0 1.9 0.4 1.9 1.7 - - - - -
[1] 3c8a.a 0.1 - 0.5 0.1 0.1
0.1
0.4 0.8 0.9 6.2 1.9 0.1 0.3 0 0.1 - 0.1 3.2 3.1 6.7 0.8 0.9 1.5 1.2 2.0 0 1.5 0.4 2.0 1.5 - - - - -
[1] 3c8b.a 0.1 - 0.6 0.1 0 0.1
0
0.6 0.7 6.9 2.2 0 0.1 0.1 0 - 0.1 3.2 3.5 6.7 0.4 0.8 0.9 1.0 2.2 0 1.7 0.4 1.9 1.6 - - - - -
[1] 3dda.a 0.2 - 0.4 0.5 0.3 0.5 0.4
0.1
0.2 7.0 2.7 0.3 0.4 0.9 0.1 - 0.3 4.0 3.3 7.0 0.5 0.7 0.6 0.6 2.3 0 1.7 0.4 1.7 2.0 - - - - -
[1] 3ddb.a 0.2 - 0.3 0.2 0.1 0.2 0 0.1
0
8.0 2.7 0 0.1 0.8 0 - 0.3 3.9 3.6 6.7 0.4 0.7 0.6 0.6 1.9 0 1.7 0.4 1.3 2.3 - - - - -
[1] 3ds9.a 0.1 - 2.2 2.8 2.4 2.4 3.0 2.6 4.0
0.1
1.0 2.7 2.4 3.5 2.3 - 0.2 5.8 5.4 2.1 0.7 0.7 2.5 1.4 1.7 0 1.6 0.2 2.1 3.0 - - - - -
[1] 3nf3.a 0.2 - 1.0 1.4 0.8 0.7 0.9 2.2 2.2 1.6
0
1.2 1.4 1.1 1.0 - 0.2 4.3 4.1 1.5 0.7 0.6 2.1 0.8 1.6 0 1.8 0.2 2.1 1.5 - - - - -
[1] 3qw5.a 0.1 - 0.7 0 0 0.3 0.3 0.6 1.0 6.2 1.9
0
0.1 0.1 0 - 0.1 3.2 3.5 7.1 0.5 0.9 1.0 1.1 2.1 0 1.7 0.4 2.0 2.0 - - - - -
[1] 3qw6.a 0.4 - 1.9 0.3 0.2 0.8 1.4 2.1 2.0 9.1 2.9 0.1
0
0.7 0.5 - 0.2 3.3 3.7 5.1 1.2 1.0 0.7 0.8 2.4 0.2 1.6 0.6 1.5 2.1 - - - - -
[1] 3qw7.a 0.3 - 1.1 0.1 0.1 0.5 0.8 1.3 1.5 6.5 2.0 0.1 0.3
0
0.1 - 0.2 3.0 3.6 5.1 1.1 1.3 1.7 1.2 2.1 0.1 2.2 0.3 1.8 1.7 - - - - -
[1] 3qw8.a 0.1 - 0.6 0.7 0.7 0.8 0.8 0.7 1.2 6.8 2.8 0.7 0.7 0.9
0.2
- 0.1 3.0 2.7 5.7 0.4 0.8 1.4 1.3 2.4 0 1.8 0.4 2.0 2.2 - - - - -
[1] 4el4.a 0.4 - 1.2 0.3 0.5 1.1 1.3 2.7 3.0 9.5 2.9 0.3 0.2 0.6 0.2
-
0.2 4.2 4.0 5.5 1.0 0.8 1.4 1.2 2.0 0.2 1.5 0.5 2.8 3.1 - - - - -
[1] 4elc.a 0.2 - 1.3 0.4 0.3 0.6 1.0 1.8 1.4 6.0 2.4 0.3 0.4 0.6 0.3 -
0
2.9 3.4 5.0 0.8 0.8 1.5 1.3 1.7 0.4 1.7 0.5 2.8 2.3 - - - - -
[1] 4ks6.a 0.4 - 5.3 0.9 0.8 0.9 1.3 5.3 4.8 13 7.5 0.8 1.0 1.0 0.2 - 0.1
0.3
0.3 14 0.7 1.0 1.1 4.4 4.4 0.2 1.3 0.3 1.1 7.8 - - - - -
[1] 4ktx.a 0.6 - 5.2 0.8 0.7 1.0 1.5 5.5 5.2 13 6.9 0.6 0.7 1.1 0.2 - 0.1 0.7
0.3
16 0.8 0.7 1.1 3.7 4.2 0.3 1.8 0.2 1.2 8.2 - - - - -
[1] 4zjx.a 0.6 - 0.9 0.3 0.3 1.0 1.3 1.5 1.4 2.7 1.0 0.3 0.6 0.3 0.3 - 0.2 3.5 3.9
0.3
0.8 1.0 1.3 1.3 1.8 0.3 1.8 0.3 1.7 0.9 - - - - -
[2] 2ilp.b 0.7 - 2.4 4.7 4.2 4.8 2.3 3.4 2.5 10 3.2 4.7 4.2 3.1 4.4 - 0.4 8.6 8.3 6.3
0.1
0.2 4.1 1.5 1.7 0.1 0.8 1.3 3.3 2.3 - - - - -
[2] 2ima.a 0.6 - 1.9 5.0 4.4 5.4 2.1 4.4 3.5 14 3.9 4.7 4.6 5.0 4.3 - 0.3 8.7 9.2 6.5 0
0
4.3 1.4 0.5 0 0.6 0.7 2.5 2.9 - - - - -
[2] 3qiy.a 0.4 - 4.8 2.0 2.4 3.1 3.5 6.7 6.7 11 6.7 1.8 3.5 3.2 1.1 - 0.3 5.1 6.8 7.5 0.8 0.8
0
0.1 0.8 0.3 1.4 0.6 1.9 4.7 - - - - -
[2] 3qiz.a 0.6 - 5.7 5.2 5.6 6.4 3.8 6.6 6.2 13 5.8 5.0 6.4 5.2 4.5 - 0.3 9.6 10 9.9 0.1 0.3 2.7
0.1
0.5 0.1 1.9 0.6 2.1 4.4 - - - - -
[2] 3qj0.a 0.6 - 3.6 5.9 6.5 7.0 3.7 6.0 5.2 13 5.4 5.6 6.4 5.1 5.1 - 0.3 9.6 9.8 8.3 0 0.1 3.1 0.3
0.1
0 0.9 0.4 2.2 3.0 - - - - -
[2] 4hev.a 0.6 - 2.0 4.4 4.3 4.7 1.5 1.9 1.3 10 4.2 4.4 3.7 3.6 4.3 - 0.4 8.5 8.0 6.8 0.1 0.3 4.6 2.2 1.2
0
0.7 0.7 2.3 2.7 - - - - -
[2] 5v8p.b 0.7 - 1.6 2.8 2.9 2.1 1.2 1.5 1.3 5.2 2.8 2.9 3.0 2.3 3.0 - 0.3 6.5 6.5 5.0 0.5 0.6 4.3 2.3 1.0 0.2
0
0.2 2.0 2.4 - - - - -
[2] 5v8r.a 0.1 - 0.7 0 0 0.3 0.4 1.1 0.8 3.1 2.5 0 0 0.2 0 - 0.1 3.4 3.4 2.7 0.2 0.3 0 0.1 0.1 0 0.2
0.2
2.0 1.2 - - - - -
[2] 5v8u.a 0.4 - 2.2 0.4 0.3 0.3 1.7 2.1 1.6 4.0 3.9 0.2 0.3 1.0 0.3 - 0.4 4.1 4.7 3.5 1.5 1.3 0.3 1.2 1.3 0.1 1.3 0.1
0.2
2.7 - - - - -
[3] 1xtg.a 0.7 - 1.7 1.4 1.4 1.4 2.1 5.4 4.0 8.2 2.7 1.2 1.8 2.2 1.1 - 0.3 5.4 5.0 5.5 0.8 0.8 2.4 1.5 1.5 0.1 1.7 0.6 2.2
0
- - - - -
[3] 3v0a.a 1.1 - 6.9 2.5 3.6 2.4 2.8 7.4 6.6 13 6.7 2.3 2.3 4.6 1.7 - 0.6 5.9 5.5 7.8 1.2 1.0 2.5 1.6 1.8 0.5 2.0 0.5 1.8 9.5
-
- - - -
[3] 3zur.b 0.5 - 8.8 3.7 4.9 3.8 3.8 9.3 8.8 16 9.6 4.0 2.7 7.4 2.6 - 0.8 6.7 6.7 9.3 1.5 1.3 3.1 2.7 2.1 0.4 2.4 0.6 2.9 12 -
-
- - -
[3] 3zus.b 1.0 - 9.4 2.8 4.4 3.6 3.8 11 10 14 8.2 2.7 2.6 6.0 2.2 - 0.5 6.3 6.5 10 1.3 1.3 3.0 2.5 1.9 0.5 1.8 1.0 2.1 11 - -
-
- -
[4] 4kuf.a 0.9 - 10 6.7 6.8 6.9 4.6 6.7 8.9 22 18 7.7 6.4 9.8 4.6 - 0.1 7.2 6.6 20 0.1 0.3 3.7 8.4 5.6 0 1.1 0.6 2.1 19 - - -
-
-
[5] 1xtf.a 4.8 - 21 15 16 14 16 20 20 19 21 14 15 18 14 - 6.4 18 18 17 6.8 7.8 13 12 12 6.7 8.1 5.2 6.6 14 - - - -
-
[Pocket-ligand steric clashes matrix]

Pocket clash dissimilarity (5 clusters)

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
2imb.b
2ise.a
3boo.a
3c88.a
3c89.a
3c8a.a
3c8b.a
3dda.a
3ddb.a
3ds9.a
3nf3.a
3qw5.a
3qw6.a
3qw7.a
3qw8.a
4el4.a
4elc.a
4ks6.a
4ktx.a
4zjx.a
2ilp.b
2ima.a
3qiy.a
3qiz.a
3qj0.a
4hev.a
5v8p.b
5v8r.a
5v8u.a
1xtg.a
3v0a.a
3zur.b
3zus.b
4kuf.a
1xtf.a
[1] 2imb.b
0
.08 .16 .14 .15 .16 .15 .17 .17 .12 .10 .16 .17 .15 .16 .20 .15 .27 .28 .10 .17 .21 .23 .26 .23 .16 .15 .09 .11 .18 .33 .36 .32 .43 .42
[1] 2ise.a .08
0
.12 .12 .13 .15 .13 .15 .14 .12 .10 .13 .13 .11 .13 .15 .13 .26 .26 .06 .21 .24 .23 .28 .25 .20 .20 .12 .15 .14 .30 .35 .31 .43 .39
[1] 3boo.a .16 .12
0
.04 .05 .06 .05 .07 .04 .18 .17 .05 .05 .07 .05 .09 .06 .16 .18 .12 .24 .31 .30 .35 .32 .24 .24 .17 .19 .22 .37 .42 .38 .35 .47
[1] 3c88.a .14 .12 .04
0
.02 .03 .01 .03 .04 .17 .16 .02 .07 .06 .02 .11 .06 .16 .17 .14 .24 .33 .32 .36 .33 .23 .25 .17 .20 .23 .39 .44 .40 .34 .47
[1] 3c89.a .15 .13 .05 .02
0
.03 .01 .03 .04 .18 .17 .02 .06 .07 .02 .12 .07 .16 .17 .13 .25 .33 .31 .37 .33 .22 .25 .18 .20 .24 .39 .45 .41 .35 .47
[1] 3c8a.a .16 .15 .06 .03 .03
0
.03 .03 .05 .17 .15 .03 .07 .07 .03 .13 .07 .15 .16 .15 .25 .33 .33 .38 .34 .24 .24 .18 .19 .26 .41 .46 .43 .35 .48
[1] 3c8b.a .15 .13 .05 .01 .01 .03
0
.03 .04 .17 .16 .02 .06 .06 .01 .12 .06 .15 .16 .13 .25 .33 .31 .37 .33 .23 .25 .17 .20 .24 .38 .44 .40 .35 .47
[1] 3dda.a .17 .15 .07 .03 .03 .03 .03
0
.04 .19 .18 .02 .08 .09 .03 .13 .09 .15 .17 .15 .27 .35 .34 .39 .36 .25 .27 .19 .21 .26 .39 .46 .42 .36 .49
[1] 3ddb.a .17 .14 .04 .04 .04 .05 .04 .04
0
.19 .19 .03 .07 .08 .05 .12 .09 .16 .17 .14 .26 .34 .32 .37 .35 .23 .26 .19 .21 .25 .39 .46 .41 .36 .49
[1] 3ds9.a .12 .12 .18 .17 .18 .17 .17 .19 .19
0
.07 .18 .18 .19 .18 .23 .18 .27 .28 .12 .16 .22 .27 .32 .22 .15 .12 .14 .17 .21 .36 .38 .36 .46 .45
[1] 3nf3.a .10 .10 .17 .16 .17 .15 .16 .18 .19 .07
0
.17 .17 .17 .17 .22 .17 .27 .27 .10 .18 .24 .25 .27 .24 .20 .18 .12 .16 .16 .31 .36 .32 .45 .43
[1] 3qw5.a .16 .13 .05 .02 .02 .03 .02 .02 .03 .18 .17
0
.08 .08 .03 .12 .08 .16 .17 .15 .26 .34 .33 .38 .35 .23 .26 .18 .21 .24 .39 .45 .41 .36 .48
[1] 3qw6.a .17 .13 .05 .07 .06 .07 .06 .08 .07 .18 .17 .08
0
.04 .06 .09 .06 .17 .17 .11 .25 .30 .28 .34 .30 .25 .25 .18 .20 .23 .36 .42 .39 .35 .47
[1] 3qw7.a .15 .11 .07 .06 .07 .07 .06 .09 .08 .19 .17 .08 .04
0
.07 .11 .07 .19 .20 .11 .27 .30 .29 .33 .31 .27 .26 .18 .20 .22 .37 .43 .38 .37 .45
[1] 3qw8.a .16 .13 .05 .02 .02 .03 .01 .03 .05 .18 .17 .03 .06 .07
0
.12 .06 .17 .16 .14 .25 .34 .32 .37 .33 .24 .26 .18 .21 .25 .39 .44 .41 .35 .47
[1] 4el4.a .20 .15 .09 .11 .12 .13 .12 .13 .12 .23 .22 .12 .09 .11 .12
0
.10 .23 .24 .16 .28 .27 .28 .30 .27 .28 .29 .21 .25 .24 .37 .43 .39 .40 .48
[1] 4elc.a .15 .13 .06 .06 .07 .07 .06 .09 .09 .18 .17 .08 .06 .07 .06 .10
0
.17 .17 .13 .24 .31 .31 .34 .31 .24 .25 .17 .20 .25 .40 .44 .41 .34 .47
[1] 4ks6.a .27 .26 .16 .16 .16 .15 .15 .15 .16 .27 .27 .16 .17 .19 .17 .23 .17
0
.06 .23 .33 .43 .42 .48 .45 .36 .35 .27 .29 .37 .51 .57 .53 .30 .58
[1] 4ktx.a .28 .26 .18 .17 .17 .16 .16 .17 .17 .28 .27 .17 .17 .20 .16 .24 .17 .06
0
.24 .33 .44 .42 .48 .44 .36 .35 .27 .30 .38 .51 .57 .54 .33 .59
[1] 4zjx.a .10 .06 .12 .14 .13 .15 .13 .15 .14 .12 .10 .15 .11 .11 .14 .16 .13 .23 .24
0
.20 .24 .21 .27 .24 .19 .18 .09 .12 .18 .32 .39 .36 .42 .38
[2] 2ilp.b .17 .21 .24 .24 .25 .25 .25 .27 .26 .16 .18 .26 .25 .27 .25 .28 .24 .33 .33 .20
0
.11 .20 .23 .15 .09 .12 .13 .12 .24 .40 .40 .37 .50 .54
[2] 2ima.a .21 .24 .31 .33 .33 .33 .33 .35 .34 .22 .24 .34 .30 .30 .34 .27 .31 .43 .44 .24 .11
0
.12 .16 .09 .14 .16 .18 .17 .24 .37 .38 .34 .60 .59
[2] 3qiy.a .23 .23 .30 .32 .31 .33 .31 .34 .32 .27 .25 .33 .28 .29 .32 .28 .31 .42 .42 .21 .20 .12
0
.09 .10 .22 .21 .19 .17 .23 .37 .42 .36 .60 .57
[2] 3qiz.a .26 .28 .35 .36 .37 .38 .37 .39 .37 .32 .27 .38 .34 .33 .37 .30 .34 .48 .48 .27 .23 .16 .09
0
.13 .25 .28 .23 .23 .25 .39 .42 .36 .63 .62
[2] 3qj0.a .23 .25 .32 .33 .33 .34 .33 .36 .35 .22 .24 .35 .30 .31 .33 .27 .31 .45 .44 .24 .15 .09 .10 .13
0
.17 .17 .19 .20 .24 .38 .39 .37 .61 .59
[2] 4hev.a .16 .20 .24 .23 .22 .24 .23 .25 .23 .15 .20 .23 .25 .27 .24 .28 .24 .36 .36 .19 .09 .14 .22 .25 .17
0
.09 .13 .11 .28 .43 .44 .41 .51 .53
[2] 5v8p.b .15 .20 .24 .25 .25 .24 .25 .27 .26 .12 .18 .26 .25 .26 .26 .29 .25 .35 .35 .18 .12 .16 .21 .28 .17 .09
0
.10 .09 .29 .42 .44 .40 .52 .52
[2] 5v8r.a .09 .12 .17 .17 .18 .18 .17 .19 .19 .14 .12 .18 .18 .18 .18 .21 .17 .27 .27 .09 .13 .18 .19 .23 .19 .13 .10
0
.05 .23 .37 .42 .39 .45 .43
[2] 5v8u.a .11 .15 .19 .20 .20 .19 .20 .21 .21 .17 .16 .21 .20 .20 .21 .25 .20 .29 .30 .12 .12 .17 .17 .23 .20 .11 .09 .05
0
.26 .39 .44 .40 .47 .47
[3] 1xtg.a .18 .14 .22 .23 .24 .26 .24 .26 .25 .21 .16 .24 .23 .22 .25 .24 .25 .37 .38 .18 .24 .24 .23 .25 .24 .28 .29 .23 .26
0
.21 .24 .22 .55 .50
[3] 3v0a.a .33 .30 .37 .39 .39 .41 .38 .39 .39 .36 .31 .39 .36 .37 .39 .37 .40 .51 .51 .32 .40 .37 .37 .39 .38 .43 .42 .37 .39 .21
0
.11 .15 .70 .66
[3] 3zur.b .36 .35 .42 .44 .45 .46 .44 .46 .46 .38 .36 .45 .42 .43 .44 .43 .44 .57 .57 .39 .40 .38 .42 .42 .39 .44 .44 .42 .44 .24 .11
0
.12 .74 .72
[3] 3zus.b .32 .31 .38 .40 .41 .43 .40 .42 .41 .36 .32 .41 .39 .38 .41 .39 .41 .53 .54 .36 .37 .34 .36 .36 .37 .41 .40 .39 .40 .22 .15 .12
0
.70 .69
[4] 4kuf.a .43 .43 .35 .34 .35 .35 .35 .36 .36 .46 .45 .36 .35 .37 .35 .40 .34 .30 .33 .42 .50 .60 .60 .63 .61 .51 .52 .45 .47 .55 .70 .74 .70
0
.77
[5] 1xtf.a .42 .39 .47 .47 .47 .48 .47 .49 .49 .45 .43 .48 .47 .45 .47 .48 .47 .58 .59 .38 .54 .59 .57 .62 .59 .53 .52 .43 .47 .50 .66 .72 .69 .77
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 2.2 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
2imb.b
2ise.a
3boo.a
3c88.a
3c89.a
3c8a.a
3c8b.a
3dda.a
3ddb.a
3ds9.a
3nf3.a
3qw5.a
3qw6.a
3qw7.a
3qw8.a
4el4.a
4elc.a
4ks6.a
4ktx.a
4zjx.a
2ilp.b
2ima.a
3qiy.a
3qiz.a
3qj0.a
4hev.a
5v8p.b
5v8r.a
5v8u.a
1xtg.a
3v0a.a
3zur.b
3zus.b
4kuf.a
1xtf.a
[1] 2imb.b
0
0.6 0.6 0.6 0.6 0.6 0.6 0.6 0.6 0.6 0.8 0.6 0.6 0.6 0.6 0.6 1.1 4.0 3.9 0.6 0.9 1.0 1.1 1.1 1.0 1.0 0.9 0.7 0.6 0.9 1.0 0.9 0.9 4.9 1.0
[1] 2ise.a 0.6
0
2.9 2.9 3.0 3.0 3.0 3.1 3.0 2.1 2.0 3.0 2.9 2.8 3.0 3.1 3.0 4.5 4.4 1.7 1.0 1.3 2.4 2.4 2.2 0.9 0.9 0.9 0.6 4.3 3.9 3.8 3.9 5.0 1.4
[1] 3boo.a 0.6 2.9
0
0.5 0.6 0.8 0.6 0.6 0.5 1.5 1.7 0.6 0.4 0.4 0.5 0.7 0.9 3.4 3.3 0.6 1.2 1.4 1.9 1.9 1.9 1.2 1.1 1.0 0.7 2.8 3.2 3.2 3.2 4.1 2.7
[1] 3c88.a 0.6 2.9 0.5
0
0.3 0.5 0.3 0.5 0.4 1.8 2.0 0.4 0.6 0.6 0.2 1.1 0.8 3.4 3.2 0.5 1.2 1.5 2.6 2.7 2.6 1.1 1.1 1.0 0.7 3.0 3.5 3.4 3.5 4.1 1.7
[1] 3c89.a 0.6 3.0 0.6 0.3
0
0.4 0.2 0.4 0.4 1.9 2.2 0.2 0.7 0.7 0.3 1.2 0.8 3.4 3.2 0.5 1.2 1.5 2.7 2.8 2.7 1.2 1.1 1.0 0.7 3.1 3.5 3.5 3.5 4.1 1.8
[1] 3c8a.a 0.6 3.0 0.8 0.5 0.4
0
0.5 0.6 0.5 2.1 2.4 0.5 0.8 0.9 0.6 1.3 0.9 3.4 3.2 0.7 1.4 1.7 2.9 3.0 2.9 1.2 1.1 1.0 0.8 3.3 3.7 3.6 3.7 4.1 1.8
[1] 3c8b.a 0.6 3.0 0.6 0.3 0.2 0.5
0
0.4 0.4 1.8 2.0 0.3 0.7 0.8 0.4 1.2 0.8 3.4 3.2 0.6 1.2 1.6 2.7 2.8 2.7 1.2 1.1 1.0 0.7 3.1 3.5 3.5 3.5 4.2 1.8
[1] 3dda.a 0.6 3.1 0.6 0.5 0.4 0.6 0.4
0
0.3 1.9 2.2 0.3 0.7 0.8 0.4 1.1 0.8 3.4 3.2 0.7 1.2 1.5 2.7 2.8 2.6 1.2 1.1 0.9 0.7 3.0 3.4 3.4 3.5 4.1 1.9
[1] 3ddb.a 0.6 3.0 0.5 0.4 0.4 0.5 0.4 0.3
0
1.9 2.2 0.3 0.7 0.7 0.4 1.1 0.9 3.4 3.2 0.6 1.3 1.6 2.7 2.8 2.7 1.2 1.2 1.0 0.7 3.1 3.5 3.4 3.5 4.1 1.8
[1] 3ds9.a 0.6 2.1 1.5 1.8 1.9 2.1 1.8 1.9 1.9
0
0.8 2.0 2.0 1.9 1.8 2.0 2.0 4.0 3.9 1.8 1.4 2.0 2.3 2.3 2.2 1.1 1.1 1.0 0.8 2.4 3.0 3.0 3.1 4.8 2.1
[1] 3nf3.a 0.8 2.0 1.7 2.0 2.2 2.4 2.0 2.2 2.2 0.8
0
2.2 2.2 2.1 2.0 2.2 2.2 4.2 4.1 2.0 1.5 2.1 2.2 2.2 2.1 1.2 1.1 1.2 0.9 2.2 2.6 2.7 2.7 5.0 1.9
[1] 3qw5.a 0.6 3.0 0.6 0.4 0.2 0.5 0.3 0.3 0.3 2.0 2.2
0
0.7 0.8 0.4 1.2 0.8 3.4 3.2 0.6 1.2 1.5 2.7 2.8 2.7 1.1 1.1 1.0 0.7 3.1 3.5 3.5 3.5 4.1 1.8
[1] 3qw6.a 0.6 2.9 0.4 0.6 0.7 0.8 0.7 0.7 0.7 2.0 2.2 0.7
0
0.3 0.6 0.8 0.8 3.4 3.3 0.6 1.2 1.4 2.5 2.5 2.4 1.2 1.2 1.0 0.7 2.9 3.3 3.2 3.3 4.2 1.8
[1] 3qw7.a 0.6 2.8 0.4 0.6 0.7 0.9 0.8 0.8 0.7 1.9 2.1 0.8 0.3
0
0.6 0.9 0.9 3.5 3.3 0.6 1.2 1.4 2.4 2.4 2.3 1.2 1.1 1.0 0.7 2.9 3.3 3.2 3.3 4.2 1.7
[1] 3qw8.a 0.6 3.0 0.5 0.2 0.3 0.6 0.4 0.4 0.4 1.8 2.0 0.4 0.6 0.6
0
1.0 0.8 3.4 3.2 0.5 1.2 1.4 2.6 2.6 2.5 1.1 1.1 1.0 0.7 3.0 3.5 3.4 3.5 4.1 1.7
[1] 4el4.a 0.6 3.1 0.7 1.1 1.2 1.3 1.2 1.1 1.1 2.0 2.2 1.2 0.8 0.9 1.0
0
1.3 3.5 3.4 1.1 1.1 1.3 2.0 2.1 2.0 1.1 1.1 0.9 0.7 2.9 3.2 3.1 3.2 4.2 2.7
[1] 4elc.a 1.1 3.0 0.9 0.8 0.8 0.9 0.8 0.8 0.9 2.0 2.2 0.8 0.8 0.9 0.8 1.3
0
3.5 3.4 0.9 1.6 1.8 2.8 2.8 2.7 1.5 1.5 1.4 1.2 3.3 3.6 3.5 3.6 4.2 2.8
[1] 4ks6.a 4.0 4.5 3.4 3.4 3.4 3.4 3.4 3.4 3.4 4.0 4.2 3.4 3.4 3.5 3.4 3.5 3.5
0
1.4 3.5 4.0 4.1 4.6 4.6 4.6 4.1 4.1 4.1 4.2 4.7 4.9 4.9 4.9 2.5 4.4
[1] 4ktx.a 3.9 4.4 3.3 3.2 3.2 3.2 3.2 3.2 3.2 3.9 4.1 3.2 3.3 3.3 3.2 3.4 3.4 1.4
0
3.4 3.9 3.9 4.5 4.5 4.4 3.9 3.9 3.9 4.0 4.6 4.8 4.7 4.8 3.1 4.2
[1] 4zjx.a 0.6 1.7 0.6 0.5 0.5 0.7 0.6 0.7 0.6 1.8 2.0 0.6 0.6 0.6 0.5 1.1 0.9 3.5 3.4
0
1.1 1.4 2.5 2.5 2.5 1.1 1.1 1.0 0.7 2.4 2.6 2.6 2.6 4.2 1.6
[2] 2ilp.b 0.9 1.0 1.2 1.2 1.2 1.4 1.2 1.2 1.3 1.4 1.5 1.2 1.2 1.2 1.2 1.1 1.6 4.0 3.9 1.1
0
0.3 1.2 1.3 0.6 0.4 0.5 0.6 0.6 1.1 1.1 1.1 1.2 4.8 1.4
[2] 2ima.a 1.0 1.3 1.4 1.5 1.5 1.7 1.6 1.5 1.6 2.0 2.1 1.5 1.4 1.4 1.4 1.3 1.8 4.1 3.9 1.4 0.3
0
1.3 1.5 0.7 0.4 0.5 0.6 0.6 1.2 1.2 1.1 1.2 4.8 1.8
[2] 3qiy.a 1.1 2.4 1.9 2.6 2.7 2.9 2.7 2.7 2.7 2.3 2.2 2.7 2.5 2.4 2.6 2.0 2.8 4.6 4.5 2.5 1.2 1.3
0
0.5 1.0 1.1 1.1 0.9 0.7 1.5 1.6 1.5 1.6 5.2 2.5
[2] 3qiz.a 1.1 2.4 1.9 2.7 2.8 3.0 2.8 2.8 2.8 2.3 2.2 2.8 2.5 2.4 2.6 2.1 2.8 4.6 4.5 2.5 1.3 1.5 0.5
0
1.0 1.1 1.2 1.1 0.8 1.5 1.7 1.8 1.8 5.2 2.6
[2] 3qj0.a 1.0 2.2 1.9 2.6 2.7 2.9 2.7 2.6 2.7 2.2 2.1 2.7 2.4 2.3 2.5 2.0 2.7 4.6 4.4 2.5 0.6 0.7 1.0 1.0
0
0.5 0.6 0.7 0.6 1.2 1.2 1.2 1.2 5.2 2.4
[2] 4hev.a 1.0 0.9 1.2 1.1 1.2 1.2 1.2 1.2 1.2 1.1 1.2 1.1 1.2 1.2 1.1 1.1 1.5 4.1 3.9 1.1 0.4 0.4 1.1 1.1 0.5
0
0.5 0.5 0.6 1.1 1.2 1.0 1.1 4.8 1.3
[2] 5v8p.b 0.9 0.9 1.1 1.1 1.1 1.1 1.1 1.1 1.2 1.1 1.1 1.1 1.2 1.1 1.1 1.1 1.5 4.1 3.9 1.1 0.5 0.5 1.1 1.2 0.6 0.5
0
0.5 0.4 1.1 1.1 1.0 1.1 4.8 1.2
[2] 5v8r.a 0.7 0.9 1.0 1.0 1.0 1.0 1.0 0.9 1.0 1.0 1.2 1.0 1.0 1.0 1.0 0.9 1.4 4.1 3.9 1.0 0.6 0.6 0.9 1.1 0.7 0.5 0.5
0
0.4 1.1 1.0 0.9 1.0 4.9 1.3
[2] 5v8u.a 0.6 0.6 0.7 0.7 0.7 0.8 0.7 0.7 0.7 0.8 0.9 0.7 0.7 0.7 0.7 0.7 1.2 4.2 4.0 0.7 0.6 0.6 0.7 0.8 0.6 0.6 0.4 0.4
0
1.0 1.0 0.8 0.9 5.0 1.1
[3] 1xtg.a 0.9 4.3 2.8 3.0 3.1 3.3 3.1 3.0 3.1 2.4 2.2 3.1 2.9 2.9 3.0 2.9 3.3 4.7 4.6 2.4 1.1 1.2 1.5 1.5 1.2 1.1 1.1 1.1 1.0
0
2.9 2.9 3.0 5.2 3.5
[3] 3v0a.a 1.0 3.9 3.2 3.5 3.5 3.7 3.5 3.4 3.5 3.0 2.6 3.5 3.3 3.3 3.5 3.2 3.6 4.9 4.8 2.6 1.1 1.2 1.6 1.7 1.2 1.2 1.1 1.0 1.0 2.9
0
0.7 0.8 5.5 6.4
[3] 3zur.b 0.9 3.8 3.2 3.4 3.5 3.6 3.5 3.4 3.4 3.0 2.7 3.5 3.2 3.2 3.4 3.1 3.5 4.9 4.7 2.6 1.1 1.1 1.5 1.8 1.2 1.0 1.0 0.9 0.8 2.9 0.7
0
0.6 5.4 6.3
[3] 3zus.b 0.9 3.9 3.2 3.5 3.5 3.7 3.5 3.5 3.5 3.1 2.7 3.5 3.3 3.3 3.5 3.2 3.6 4.9 4.8 2.6 1.2 1.2 1.6 1.8 1.2 1.1 1.1 1.0 0.9 3.0 0.8 0.6
0
5.5 6.3
[4] 4kuf.a 4.9 5.0 4.1 4.1 4.1 4.1 4.2 4.1 4.1 4.8 5.0 4.1 4.2 4.2 4.1 4.2 4.2 2.5 3.1 4.2 4.8 4.8 5.2 5.2 5.2 4.8 4.8 4.9 5.0 5.2 5.5 5.4 5.5
0
5.0
[5] 1xtf.a 1.0 1.4 2.7 1.7 1.8 1.8 1.8 1.9 1.8 2.1 1.9 1.8 1.8 1.7 1.7 2.7 2.8 4.4 4.2 1.6 1.4 1.8 2.5 2.6 2.4 1.3 1.2 1.3 1.1 3.5 6.4 6.3 6.3 5.0
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 1.5 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
2imb.b
2ise.a
3boo.a
3c88.a
3c89.a
3c8a.a
3c8b.a
3dda.a
3ddb.a
3ds9.a
3nf3.a
3qw5.a
3qw6.a
3qw7.a
3qw8.a
4el4.a
4elc.a
4ks6.a
4ktx.a
4zjx.a
2ilp.b
2ima.a
3qiy.a
3qiz.a
3qj0.a
4hev.a
5v8p.b
5v8r.a
5v8u.a
1xtg.a
3v0a.a
3zur.b
3zus.b
4kuf.a
1xtf.a
[1] 2imb.b
0
1.1 1.1 1.2 1.2 1.2 1.2 1.2 1.2 1.2 1.2 1.2 1.2 1.1 1.2 1.1 1.8 4.5 4.2 1.2 1.9 1.8 1.9 2.0 1.9 2.1 2.0 1.4 0.9 1.6 1.7 1.4 1.3 5.4 1.3
[1] 2ise.a 1.1
0
2.3 2.4 2.4 2.5 2.5 2.5 2.5 2.4 2.4 2.4 2.4 2.4 2.4 2.8 2.7 4.5 4.3 1.6 1.9 2.2 3.3 3.4 3.3 2.0 2.0 1.6 1.1 4.0 3.9 3.8 3.8 5.2 1.4
[1] 3boo.a 1.1 2.3
0
0.8 0.9 1.1 0.9 1.0 0.9 1.9 1.9 0.8 0.9 0.9 0.9 1.2 1.6 3.9 3.6 0.9 2.1 2.3 2.7 2.8 2.8 2.2 2.2 1.8 1.2 3.9 4.4 4.2 4.3 4.6 2.6
[1] 3c88.a 1.2 2.4 0.8
0
0.4 0.7 0.5 0.8 0.6 2.3 2.5 0.8 1.1 1.1 0.7 1.8 1.5 3.9 3.6 0.8 2.1 2.4 3.4 3.5 3.5 2.1 2.2 1.9 1.3 4.2 4.7 4.5 4.5 4.6 1.8
[1] 3c89.a 1.2 2.4 0.9 0.4
0
0.6 0.4 0.7 0.6 2.5 2.6 0.7 1.1 1.2 0.8 1.8 1.5 3.8 3.6 0.9 2.1 2.4 3.5 3.6 3.6 2.1 2.2 1.9 1.3 4.3 4.7 4.5 4.6 4.6 1.9
[1] 3c8a.a 1.2 2.5 1.1 0.7 0.6
0
0.7 0.9 0.6 2.6 2.8 1.0 1.3 1.3 0.9 1.9 1.6 3.9 3.6 1.1 2.2 2.5 3.7 3.8 3.8 2.1 2.2 1.9 1.3 4.4 4.8 4.7 4.8 4.6 1.9
[1] 3c8b.a 1.2 2.5 0.9 0.5 0.4 0.7
0
0.7 0.6 2.4 2.5 0.8 1.2 1.3 0.7 1.9 1.5 3.8 3.6 0.9 2.2 2.5 3.5 3.6 3.6 2.2 2.3 2.0 1.3 4.3 4.7 4.5 4.6 4.6 1.9
[1] 3dda.a 1.2 2.5 1.0 0.8 0.7 0.9 0.7
0
0.7 2.4 2.6 0.8 1.2 1.2 0.7 1.7 1.4 3.8 3.5 1.1 2.2 2.3 3.5 3.6 3.6 2.2 2.3 1.9 1.3 4.2 4.6 4.4 4.5 4.5 2.0
[1] 3ddb.a 1.2 2.5 0.9 0.6 0.6 0.6 0.6 0.7
0
2.4 2.6 0.9 1.2 1.2 0.8 1.8 1.5 3.8 3.6 1.0 2.2 2.5 3.5 3.6 3.6 2.2 2.3 1.9 1.3 4.3 4.6 4.5 4.5 4.6 1.9
[1] 3ds9.a 1.2 2.4 1.9 2.3 2.5 2.6 2.4 2.4 2.4
0
1.1 2.5 2.6 2.5 2.3 2.6 2.6 4.5 4.4 2.3 2.1 2.5 3.0 3.1 2.9 1.9 2.0 1.8 1.3 2.9 3.4 3.4 3.4 5.4 2.5
[1] 3nf3.a 1.2 2.4 1.9 2.5 2.6 2.8 2.5 2.6 2.6 1.1
0
2.6 2.7 2.6 2.5 2.8 2.8 4.7 4.5 2.4 2.2 2.6 2.9 3.0 2.9 2.0 2.1 1.8 1.4 2.8 3.1 3.0 3.0 5.6 2.4
[1] 3qw5.a 1.2 2.4 0.8 0.8 0.7 1.0 0.8 0.8 0.9 2.5 2.6
0
1.2 1.3 0.7 1.8 1.5 3.8 3.5 1.1 2.1 2.4 3.5 3.6 3.6 2.1 2.2 1.8 1.3 4.2 4.7 4.5 4.6 4.5 1.8
[1] 3qw6.a 1.2 2.4 0.9 1.1 1.1 1.3 1.2 1.2 1.2 2.6 2.7 1.2
0
0.8 1.2 1.4 1.6 3.9 3.6 1.2 2.2 2.3 3.3 3.3 3.4 2.2 2.3 1.9 1.3 4.0 4.4 4.2 4.3 4.7 2.0
[1] 3qw7.a 1.1 2.4 0.9 1.1 1.2 1.3 1.3 1.2 1.2 2.5 2.6 1.3 0.8
0
1.1 1.4 1.6 3.9 3.6 1.1 2.2 2.2 3.3 3.3 3.3 2.2 2.2 1.9 1.3 4.1 4.5 4.3 4.3 4.6 1.9
[1] 3qw8.a 1.2 2.4 0.9 0.7 0.8 0.9 0.7 0.7 0.8 2.3 2.5 0.7 1.2 1.1
0
1.7 1.5 3.8 3.5 1.0 2.1 2.3 3.4 3.5 3.5 2.1 2.2 1.8 1.3 4.2 4.7 4.5 4.5 4.5 1.8
[1] 4el4.a 1.1 2.8 1.2 1.8 1.8 1.9 1.9 1.7 1.8 2.6 2.8 1.8 1.4 1.4 1.7
0
2.0 4.0 3.8 1.7 2.1 2.2 3.1 3.1 3.2 2.2 2.2 1.9 1.3 4.1 4.5 4.4 4.4 4.6 2.9
[1] 4elc.a 1.8 2.7 1.6 1.5 1.5 1.6 1.5 1.4 1.5 2.6 2.8 1.5 1.6 1.6 1.5 2.0
0
3.6 3.5 1.5 2.6 2.6 3.7 3.7 3.8 2.6 2.6 2.4 1.9 4.5 4.9 4.8 4.8 4.5 2.9
[1] 4ks6.a 4.5 4.5 3.9 3.9 3.8 3.9 3.8 3.8 3.8 4.5 4.7 3.8 3.9 3.9 3.8 4.0 3.6
0
2.2 4.0 4.8 4.8 5.3 5.3 5.4 4.9 4.8 4.8 4.7 5.7 6.0 5.9 5.9 3.0 4.7
[1] 4ktx.a 4.2 4.3 3.6 3.6 3.6 3.6 3.6 3.5 3.6 4.4 4.5 3.5 3.6 3.6 3.5 3.8 3.5 2.2
0
3.7 4.5 4.5 5.2 5.2 5.2 4.6 4.6 4.4 4.4 5.6 5.9 5.8 5.8 3.3 4.4
[1] 4zjx.a 1.2 1.6 0.9 0.8 0.9 1.1 0.9 1.1 1.0 2.3 2.4 1.1 1.2 1.1 1.0 1.7 1.5 4.0 3.7
0
2.1 2.4 3.3 3.4 3.4 2.1 2.2 1.9 1.2 3.2 3.6 3.4 3.5 4.7 1.6
[2] 2ilp.b 1.9 1.9 2.1 2.1 2.1 2.2 2.2 2.2 2.2 2.1 2.2 2.1 2.2 2.2 2.1 2.1 2.6 4.8 4.5 2.1
0
0.8 1.8 1.9 1.0 0.9 1.2 1.1 1.2 2.2 2.2 2.0 2.0 5.5 2.2
[2] 2ima.a 1.8 2.2 2.3 2.4 2.4 2.5 2.5 2.3 2.5 2.5 2.6 2.4 2.3 2.2 2.3 2.2 2.6 4.8 4.5 2.4 0.8
0
1.8 2.0 1.2 1.0 1.2 1.3 1.1 2.2 2.1 1.9 1.9 5.5 2.5
[2] 3qiy.a 1.9 3.3 2.7 3.4 3.5 3.7 3.5 3.5 3.5 3.0 2.9 3.5 3.3 3.3 3.4 3.1 3.7 5.3 5.2 3.3 1.8 1.8
0
0.9 1.5 1.7 1.9 1.2 1.2 2.3 2.3 2.2 2.2 6.0 3.5
[2] 3qiz.a 2.0 3.4 2.8 3.5 3.6 3.8 3.6 3.6 3.6 3.1 3.0 3.6 3.3 3.3 3.5 3.1 3.7 5.3 5.2 3.4 1.9 2.0 0.9
0
1.5 1.7 2.1 1.8 1.3 2.4 2.4 2.4 2.4 6.0 3.6
[2] 3qj0.a 1.9 3.3 2.8 3.5 3.6 3.8 3.6 3.6 3.6 2.9 2.9 3.6 3.4 3.3 3.5 3.2 3.8 5.4 5.2 3.4 1.0 1.2 1.5 1.5
0
0.9 1.3 1.2 1.2 2.2 2.2 2.1 2.1 6.1 3.5
[2] 4hev.a 2.1 2.0 2.2 2.1 2.1 2.1 2.2 2.2 2.2 1.9 2.0 2.1 2.2 2.2 2.1 2.2 2.6 4.9 4.6 2.1 0.9 1.0 1.7 1.7 0.9
0
1.2 1.1 1.3 2.3 2.2 2.0 2.0 5.6 2.2
[2] 5v8p.b 2.0 2.0 2.2 2.2 2.2 2.2 2.3 2.3 2.3 2.0 2.1 2.2 2.3 2.2 2.2 2.2 2.6 4.8 4.6 2.2 1.2 1.2 1.9 2.1 1.3 1.2
0
0.9 0.9 2.3 2.3 2.0 2.0 5.6 2.2
[2] 5v8r.a 1.4 1.6 1.8 1.9 1.9 1.9 2.0 1.9 1.9 1.8 1.8 1.8 1.9 1.9 1.8 1.9 2.4 4.8 4.4 1.9 1.1 1.3 1.2 1.8 1.2 1.1 0.9
0
0.8 2.2 2.2 2.0 1.9 5.6 1.8
[2] 5v8u.a 0.9 1.1 1.2 1.3 1.3 1.3 1.3 1.3 1.3 1.3 1.4 1.3 1.3 1.3 1.3 1.3 1.9 4.7 4.4 1.2 1.2 1.1 1.2 1.3 1.2 1.3 0.9 0.8
0
1.8 1.7 1.3 1.3 5.5 1.5
[3] 1xtg.a 1.6 4.0 3.9 4.2 4.3 4.4 4.3 4.2 4.3 2.9 2.8 4.2 4.0 4.1 4.2 4.1 4.5 5.7 5.6 3.2 2.2 2.2 2.3 2.4 2.2 2.3 2.3 2.2 1.8
0
4.1 4.1 4.2 6.3 3.8
[3] 3v0a.a 1.7 3.9 4.4 4.7 4.7 4.8 4.7 4.6 4.6 3.4 3.1 4.7 4.4 4.5 4.7 4.5 4.9 6.0 5.9 3.6 2.2 2.1 2.3 2.4 2.2 2.2 2.3 2.2 1.7 4.1
0
1.3 1.3 6.6 6.5
[3] 3zur.b 1.4 3.8 4.2 4.5 4.5 4.7 4.5 4.4 4.5 3.4 3.0 4.5 4.2 4.3 4.5 4.4 4.8 5.9 5.8 3.4 2.0 1.9 2.2 2.4 2.1 2.0 2.0 2.0 1.3 4.1 1.3
0
0.9 6.4 6.4
[3] 3zus.b 1.3 3.8 4.3 4.5 4.6 4.8 4.6 4.5 4.5 3.4 3.0 4.6 4.3 4.3 4.5 4.4 4.8 5.9 5.8 3.5 2.0 1.9 2.2 2.4 2.1 2.0 2.0 1.9 1.3 4.2 1.3 0.9
0
6.4 6.4
[4] 4kuf.a 5.4 5.2 4.6 4.6 4.6 4.6 4.6 4.5 4.6 5.4 5.6 4.5 4.7 4.6 4.5 4.6 4.5 3.0 3.3 4.7 5.5 5.5 6.0 6.0 6.1 5.6 5.6 5.6 5.5 6.3 6.6 6.4 6.4
0
5.3
[5] 1xtf.a 1.3 1.4 2.6 1.8 1.9 1.9 1.9 2.0 1.9 2.5 2.4 1.8 2.0 1.9 1.8 2.9 2.9 4.7 4.4 1.6 2.2 2.5 3.5 3.6 3.5 2.2 2.2 1.8 1.5 3.8 6.5 6.4 6.4 5.3
0
[Binding site full-atom RMSD matrix]







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