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CP121_MYCTU_1_396

Mycocyclosin synthase [Cytochrome P450 family]

Composition of the binding site

Protein chains monomer [domain annotation]
A1 (CP121_MYCTU):R: Substrate binding (85, 86)
62, 65, 72, 74:78, 82, 83, 163, 164, 167, 168, 178, 181, 182, 185, 228, 229, 232, 233, 237, 280, 285, 385, 386
62, 65, 72, 74:78, 82, 83, 85, 86, 163, 164, 167, 168, 178, 181, 182, 185, 228, 229, 232, 233, 237, 280, 285, 385, 386
Cofactors (cF):hem
Metals (Me):Fe

Full PDB list

1n40, 1n4g, 2ij5, 2ij7, 3cxv, 3cxx, 3cxy, 3cxz, 3cy0, 3cy1, 3g5f, 3g5h, 4g1x, 4g2g, 4g44, 4g45, 4g46, 4g47, 4g48, 4ict, 4ips, 4ipw, 4iq7, 4iq9, 4ktf, 4ktj, 4ktk, 4ktl, 5edt, 5ibd, 5ibe, 5ibf, 5ibg, 5ibh, 5ibi, 5ibj (redundant Pocketome entry)

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1 cF Me
M
6
2
R
7
2
N
7
4
A
7
5
L
7
6
T
7
7
V
7
8
V
8
2
V
8
3
N
8
5
M
8
6
S
1
6
3
L
1
6
4
A
1
6
7
F
1
6
8
A
1
7
8
N
1
8
1
W
1
8
2
D
1
8
5
V
2
2
8
T
2
2
9
G
2
3
2
A
2
3
3
S
2
3
7
F
2
8
0
P
2
8
5
Q
3
8
5
R
3
8
6
[1]1n4g.a pyz6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]2ij7.c tpf22 . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]3cxv.a none . . . . . . . . . . . . . . . . . . . . . . G . . . . . hem Fe
[1]3cxz.a none . . . . . . . . . . . . . . . . . . . . . . . . . . . L hem Fe
[1]3cy0.a none . . . . . . . . . . . . . . . . . . . . . . . A . . . . hem Fe
[1]3g5f.a none . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]3g5h.a ytt24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4g1x.a tqu,tqu32 . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4g2g.a tdh19 . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4g44.a tzm13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4g45.a mqn12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4g46.a tty13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4g47.a tzf12 . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4g48.a pzb20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4ict.a 1ed23 . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4ips.a 1g423 . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4ipw.a 1g725 . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4iq7.a 1g917 . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4iq9.a 1gb26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4ktf.a 1tm20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4ktj.a ktj13 . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4ktk.a ktk21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4ktl.a 1cq27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]5edt.a 5mk11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]5ibd.a ggj27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]5ibe.a 69m26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]5ibf.a 69w,69w38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]5ibg.a 69s27 . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]5ibh.a 69r26 . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]5ibi.a 69u28 . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]5ibj.a 69t20 . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe

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 Me
M
6
2
T
6
5
R
7
2
N
7
4
A
7
5
L
7
6
T
7
7
V
7
8
V
8
2
V
8
3
N
8
5
M
8
6
S
1
6
3
L
1
6
4
A
1
6
7
F
1
6
8
A
1
7
8
N
1
8
1
W
1
8
2
D
1
8
5
V
2
2
8
T
2
2
9
G
2
3
2
A
2
3
3
S
2
3
7
F
2
8
0
P
2
8
5
Q
3
8
5
R
3
8
6
[1]1n4g.a . . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]2ij7.c . . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]3cxv.a . . . . . . . . . . . . . . . . . . . * . . . G . . . . . hem Fe
[1]3cxz.a . . . . . . . . . . . . . . . . . . . * . . . . . . . . L hem Fe
[1]3cy0.a . . . . . . . . . . . . . . . . . . . . . . . . A . . . . hem Fe
[1]3g5f.a . . . . . . . . . . . . . . . . . . . * . . . . . . . . . hem Fe
[1]3g5h.a . . . . . . . . . . . . . . . . . . . * . . . . . . . . . hem Fe
[1]4g1x.a . . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4g2g.a . . . . . . . . . . . . . . . . . . . * . . . . . . . . . hem Fe
[1]4g44.a . . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4g45.a . . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4g46.a . . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4g47.a . . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4g48.a . . . . . . . . . . . . . . . . . . . * . . . . . . . . . hem Fe
[1]4ict.a . . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4ips.a . . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4ipw.a . . . . . . . . . . . . . . . . . . . * . . . . . . . . . hem Fe
[1]4iq7.a . . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4iq9.a . . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4ktf.a . . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4ktj.a . . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4ktk.a . . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]4ktl.a . . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]5edt.a . . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]5ibd.a . . . . . . . . . . . . . . . . . . . * . . . . . . . . . hem Fe
[1]5ibe.a . . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]5ibf.a . . . . . . . . . . . . . . . . . . . * . . . . . . . . . hem Fe
[1]5ibg.a . . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]5ibh.a . . . . . . . . . . . . . . . . . . . * . . . . . . . . . hem Fe
[1]5ibi.a . . . . . . . . . . . . . . . . . . . . . . . . . . . . . hem Fe
[1]5ibj.a . . . . . . . . . . . . . . . . . . . * . . . . . . . . . hem Fe

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

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pocketligand
≥10
9
8
7
6
5
4
3
2
1
0
1n4g.a:pyz
2ij7.c:tpf
3cxv.a is apo
3cxz.a is apo
3cy0.a is apo
3g5f.a is apo
3g5h.a:ytt
4g1x.a:tqu
4g2g.a:tdh
4g44.a:tzm
4g45.a:mqn
4g46.a:tty
4g47.a:tzf
4g48.a:pzb
4ict.a:1ed
4ips.a:1g4
4ipw.a:1g7
4iq7.a:1g9
4iq9.a:1gb
4ktf.a:1tm
4ktj.a:ktj
4ktk.a:ktk
4ktl.a:1cq
5edt.a:5mk
5ibd.a:ggj
5ibe.a:69m
5ibf.a:69w
5ibg.a:69s
5ibh.a:69r
5ibi.a:69u
5ibj.a:69t
[1] 1n4g.a
0
0 - - - - 0 0 0.2 0 0 0 0.1 0 0 0 0 0 0.1 0 0 0 0 0 0 0 0.1 0.1 0 0 0.4
[1] 2ij7.c 0.1
0
- - - - 0.1 0.2 0.1 0 0 0.1 0.2 0.2 0 0.1 0.1 0 0.1 0.1 0.1 0.1 0.4 0.2 0.1 0.1 0.1 0.1 0.2 0.3 0.5
[1] 3cxv.a 0 0
-
- - - 0 0.2 0.2 0 0 0 0.3 0 0 0 0 0 0.1 0 0.1 0 0 0 0 0 0.4 0.2 0.2 0.2 0.6
[1] 3cxz.a 0 0 -
-
- - 0 0.2 0.3 0.1 0 0 0.3 0.1 0 0 0 0 0.1 0.1 0.1 0.1 0.1 0.1 0 0 0.2 0.2 0 0 0.7
[1] 3cy0.a 0 0 - -
-
- 0 0.3 0.3 0.1 0 0 0.2 0 0 0 0 0 0.1 0 0.1 0 0 0 0 0 0.2 0.1 0 0 0.4
[1] 3g5f.a 0 0 - - -
-
0 0.1 0.1 0 0.1 0 0.2 0 0 0.1 0 0 0.1 0 0 0 0.1 0.1 0 0 0.2 0.1 0 0 0.6
[1] 3g5h.a 0 0 - - - -
0
0.2 0.2 0 0 0 0.2 0 0 0.2 0 0 0.1 0 0.1 0 0.1 0.1 0 0 0.1 0.1 0 0.1 0.6
[1] 4g1x.a 0 0 - - - - 0
0
0.2 0 0 0 0.2 0 0 0 0 0 0.1 0 0.1 0 0 0.1 0 0 0.2 0.2 0 0 0.4
[1] 4g2g.a 0 0 - - - - 0 0.2
0.2
0 0 0 0.3 0 0.1 0 0 0 0.1 0 0 0 0 0.1 0 0 0.3 0.2 0 0.1 0.6
[1] 4g44.a 0 0 - - - - 0 0.1 0.2
0
0 0 0.2 0 0 0 0 0 0.1 0 0.1 0 0 0 0 0 0.1 0.1 0 0 0.4
[1] 4g45.a 0 0 - - - - 0.1 0.2 0.3 0.1
0
0 0.2 0 0 0 0.1 0 0.1 0 0.2 0 0.1 0.1 0 0 0.2 0.2 0 0 0.4
[1] 4g46.a 0 0 - - - - 0 0.2 0.2 0 0
0
0.2 0 0 0 0 0 0.1 0 0 0 0 0.1 0 0 0.3 0.2 0 0.1 0.4
[1] 4g47.a 0 0 - - - - 0 0.2 0.2 0 0 0
0.2
0 0.1 0 0 0 0.1 0 0.1 0 0 0 0 0 0.3 0.2 0 0 0.5
[1] 4g48.a 0 0 - - - - 0 0 0.2 0 0 0 0.1
0
0 0 0 0 0.1 0 0 0 0 0 0 0 0.2 0.2 0 0 0.6
[1] 4ict.a 0 0 - - - - 0 0.1 0.2 0 0 0 0.1 0
0
0 0 0 0.1 0 0.1 0 0.1 0 0 0 0.1 0.1 0 0 0.4
[1] 4ips.a 0 0 - - - - 0 0.1 0.2 0 0 0 0.2 0 0.1
0.1
0 0 0.1 0 0 0 0.1 0 0 0 0.1 0.1 0 0 0.4
[1] 4ipw.a 0 0 - - - - 0 0.1 0.2 0 0 0 0.2 0 0 0.2
0
0 0.1 0 0.1 0 0.1 0.2 0 0 0.1 0.1 0 0.1 0.7
[1] 4iq7.a 0 0 - - - - 0 0.1 0.2 0 0 0 0.1 0 0 0 0
0
0.1 0 0 0 0 0.1 0 0 0.2 0.1 0 0 0.4
[1] 4iq9.a 0 0 - - - - 0.1 0.2 0.2 0 0 0 0.3 0 0 0.1 0.1 0
0
0 0.1 0 0.1 0.1 0 0 0.2 0.1 0 0.1 0.4
[1] 4ktf.a 0 0 - - - - 0 0.1 0.2 0 0 0 0.2 0 0 0 0 0 0.1
0
0.1 0 0 0 0 0 0.2 0.2 0 0 0.4
[1] 4ktj.a 0 0 - - - - 0 0.1 0.2 0 0 0 0.2 0 0.1 0 0 0 0.1 0
0
0 0 0.1 0 0 0.1 0.1 0 0 0.4
[1] 4ktk.a 0 0 - - - - 0 0 0.2 0 0 0 0.2 0 0 0 0 0 0.1 0 0.1
0
0 0 0 0 0.2 0.2 0 0 0.4
[1] 4ktl.a 0 0 - - - - 0 0.1 0.2 0 0 0 0.2 0 0 0 0 0 0.1 0 0 0
0
0 0 0 0.2 0.2 0 0 0.4
[1] 5edt.a 0 0 - - - - 0 0.1 0.2 0 0 0 0.2 0 0 0 0 0 0.1 0 0 0 0
0
0 0 0.1 0.1 0 0 0.4
[1] 5ibd.a 0 0 - - - - 0.1 0.3 0.2 0.1 0 0.1 0.4 0.2 0.1 0 0.1 0 0.2 0.2 0.3 0.2 0.2 0.1
0
0 0.2 0.2 0.2 0.2 0.7
[1] 5ibe.a 0.1 0 - - - - 0 0.3 0.3 0.1 0 0 0.4 0.2 0.1 0.1 0 0 0.2 0.1 0.3 0.1 0.1 0.1 0
0
0.3 0.1 0.1 0.1 0.5
[1] 5ibf.a 0 0 - - - - 0.2 0.1 0.3 0.1 0 0 0.3 0.2 0 0 0.2 0 0.1 0.1 0.2 0.1 0.2 0.2 0 0
0
0.1 0 0 0.7
[1] 5ibg.a 0.1 0 - - - - 0 0.3 0.2 0.1 0 0.1 0.1 0.1 0.1 0.1 0 0.1 0.2 0.2 0.2 0.1 0.1 0.1 0 0.1 0
0
0.2 0.1 0.7
[1] 5ibh.a 0 0 - - - - 0 0.1 0.2 0 0 0 0.2 0 0 0 0 0 0.1 0 0 0 0 0.1 0 0 0.1 0.2
0
0 0.6
[1] 5ibi.a 0 0 - - - - 0 0.1 0.2 0 0 0 0.1 0 0 0 0 0 0.1 0 0 0 0 0 0 0 0.2 0.1 0.1
0
0.4
[1] 5ibj.a 0 0 - - - - 0 0.1 0.1 0 0 0 0.3 0 0 0 0 0 0.1 0 0 0 0 0 0 0 0.1 0.1 0 0
0.6
[Pocket-ligand steric clashes matrix]

Pocket clash dissimilarity (1 cluster)

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

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pocketpocket
≥1.
.9
.8
.7
.6
.5
.4
.3
.2
.1
.0
1n4g.a
2ij7.c
3cxv.a
3cxz.a
3cy0.a
3g5f.a
3g5h.a
4g1x.a
4g2g.a
4g44.a
4g45.a
4g46.a
4g47.a
4g48.a
4ict.a
4ips.a
4ipw.a
4iq7.a
4iq9.a
4ktf.a
4ktj.a
4ktk.a
4ktl.a
5edt.a
5ibd.a
5ibe.a
5ibf.a
5ibg.a
5ibh.a
5ibi.a
5ibj.a
[1] 1n4g.a
0
.02 .02 .02 .01 .02 .02 .01 .02 .01 .02 .01 .01 .01 .01 .01 .02 .01 .02 .01 .01 .01 .01 0 .04 .03 .03 .02 .01 0 .02
[1] 2ij7.c .02
0
.03 .03 .02 .03 .03 .02 .04 .02 .02 .02 .02 .03 .02 .03 .03 .02 .02 .02 .02 .02 .02 .02 .03 .03 .02 .03 .03 .02 .03
[1] 3cxv.a .02 .03
0
.01 .02 .01 .02 .01 .01 .02 .02 .01 .02 .01 .02 .03 .02 .02 .02 .01 .02 .01 .02 .02 .02 .02 .03 .03 .01 .02 .01
[1] 3cxz.a .02 .03 .01
0
.01 .01 .01 .01 .01 .01 .01 .01 .01 .01 .02 .02 .01 .01 .02 .01 .02 .01 .01 .02 .02 .02 .02 .02 .01 .02 .02
[1] 3cy0.a .01 .02 .02 .01
0
.02 .02 .01 .02 .01 .01 .01 .01 .02 .01 .01 .02 .01 .02 .01 .01 .01 .01 0 .03 .02 .02 .02 .01 .01 .02
[1] 3g5f.a .02 .03 .01 .01 .02
0
.01 .01 .01 .02 .02 .02 .02 .01 .02 .01 .01 .02 .02 .01 .02 .01 .01 .01 .03 .03 .03 .03 .01 .02 .01
[1] 3g5h.a .02 .03 .02 .01 .02 .01
0
.02 .02 .01 .02 .02 .02 .02 .01 .02 0 .02 .02 .02 .02 .02 .02 .02 .03 .03 .02 .03 .01 .02 .02
[1] 4g1x.a .01 .02 .01 .01 .01 .01 .02
0
.02 0 .01 0 0 .01 .01 .01 .02 0 .01 0 .01 0 0 .01 .03 .02 .03 .02 .01 .01 .02
[1] 4g2g.a .02 .04 .01 .01 .02 .01 .02 .02
0
.02 .02 .02 .01 .01 .03 .02 .02 .02 .02 .02 .02 .02 .01 .02 .02 .03 .03 .04 .01 .02 .01
[1] 4g44.a .01 .02 .02 .01 .01 .02 .01 0 .02
0
.01 .01 .01 .02 .01 .01 .01 .01 .01 0 0 0 .01 0 .03 .02 .02 .02 .01 .01 .02
[1] 4g45.a .02 .02 .02 .01 .01 .02 .02 .01 .02 .01
0
.01 .01 .02 .02 .02 .02 .01 .01 .01 .01 .01 .01 .01 .02 .02 .02 .02 .02 .02 .03
[1] 4g46.a .01 .02 .01 .01 .01 .02 .02 0 .02 .01 .01
0
.01 .02 .01 .02 .02 .01 .01 0 .01 0 .01 .01 .03 .02 .03 .02 .02 .01 .02
[1] 4g47.a .01 .02 .02 .01 .01 .02 .02 0 .01 .01 .01 .01
0
.02 .01 .01 .02 .01 .01 0 0 0 .01 .01 .03 .02 .03 .02 .02 .01 .02
[1] 4g48.a .01 .03 .01 .01 .02 .01 .02 .01 .01 .02 .02 .02 .02
0
.02 .02 .02 .01 .02 .01 .02 .01 .01 .01 .03 .03 .03 .03 .01 .01 .01
[1] 4ict.a .01 .02 .02 .02 .01 .02 .01 .01 .03 .01 .02 .01 .01 .02
0
.01 .01 .01 .01 .01 .01 .01 .01 .01 .04 .03 .03 .02 .02 .01 .02
[1] 4ips.a .01 .03 .03 .02 .01 .01 .02 .01 .02 .01 .02 .02 .01 .02 .01
0
.02 .02 .02 .01 .01 .01 .01 .01 .04 .03 .03 .03 .01 .01 .02
[1] 4ipw.a .02 .03 .02 .01 .02 .01 0 .02 .02 .01 .02 .02 .02 .02 .01 .02
0
.02 .02 .02 .02 .02 .02 .02 .03 .03 .02 .03 .01 .02 .02
[1] 4iq7.a .01 .02 .02 .01 .01 .02 .02 0 .02 .01 .01 .01 .01 .01 .01 .02 .02
0
.01 0 .01 0 .01 .01 .03 .02 .03 .02 .02 .01 .02
[1] 4iq9.a .02 .02 .02 .02 .02 .02 .02 .01 .02 .01 .01 .01 .01 .02 .01 .02 .02 .01
0
.01 .02 .01 .01 .02 .02 .02 .03 .03 .02 .02 .02
[1] 4ktf.a .01 .02 .01 .01 .01 .01 .02 0 .02 0 .01 0 0 .01 .01 .01 .02 0 .01
0
.01 0 0 .01 .03 .02 .03 .02 .01 .01 .02
[1] 4ktj.a .01 .02 .02 .02 .01 .02 .02 .01 .02 0 .01 .01 0 .02 .01 .01 .02 .01 .02 .01
0
.01 .01 .01 .03 .02 .03 .02 .01 .01 .02
[1] 4ktk.a .01 .02 .01 .01 .01 .01 .02 0 .02 0 .01 0 0 .01 .01 .01 .02 0 .01 0 .01
0
0 .01 .03 .02 .03 .02 .01 .01 .02
[1] 4ktl.a .01 .02 .02 .01 .01 .01 .02 0 .01 .01 .01 .01 .01 .01 .01 .01 .02 .01 .01 0 .01 0
0
0 .03 .02 .03 .02 .01 .01 .02
[1] 5edt.a 0 .02 .02 .02 0 .01 .02 .01 .02 0 .01 .01 .01 .01 .01 .01 .02 .01 .02 .01 .01 .01 0
0
.03 .02 .03 .02 .01 0 .01
[1] 5ibd.a .04 .03 .02 .02 .03 .03 .03 .03 .02 .03 .02 .03 .03 .03 .04 .04 .03 .03 .02 .03 .03 .03 .03 .03
0
.01 .02 .03 .03 .04 .03
[1] 5ibe.a .03 .03 .02 .02 .02 .03 .03 .02 .03 .02 .02 .02 .02 .03 .03 .03 .03 .02 .02 .02 .02 .02 .02 .02 .01
0
.03 .02 .03 .03 .03
[1] 5ibf.a .03 .02 .03 .02 .02 .03 .02 .03 .03 .02 .02 .03 .03 .03 .03 .03 .02 .03 .03 .03 .03 .03 .03 .03 .02 .03
0
.02 .02 .03 .03
[1] 5ibg.a .02 .03 .03 .02 .02 .03 .03 .02 .04 .02 .02 .02 .02 .03 .02 .03 .03 .02 .03 .02 .02 .02 .02 .02 .03 .02 .02
0
.03 .02 .03
[1] 5ibh.a .01 .03 .01 .01 .01 .01 .01 .01 .01 .01 .02 .02 .02 .01 .02 .01 .01 .02 .02 .01 .01 .01 .01 .01 .03 .03 .02 .03
0
.01 .01
[1] 5ibi.a 0 .02 .02 .02 .01 .02 .02 .01 .02 .01 .02 .01 .01 .01 .01 .01 .02 .01 .02 .01 .01 .01 .01 0 .04 .03 .03 .02 .01
0
.02
[1] 5ibj.a .02 .03 .01 .02 .02 .01 .02 .02 .01 .02 .03 .02 .02 .01 .02 .02 .02 .02 .02 .02 .02 .02 .02 .01 .03 .03 .03 .03 .01 .02
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 0.4 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
1n4g.a
2ij7.c
3cxv.a
3cxz.a
3cy0.a
3g5f.a
3g5h.a
4g1x.a
4g2g.a
4g44.a
4g45.a
4g46.a
4g47.a
4g48.a
4ict.a
4ips.a
4ipw.a
4iq7.a
4iq9.a
4ktf.a
4ktj.a
4ktk.a
4ktl.a
5edt.a
5ibd.a
5ibe.a
5ibf.a
5ibg.a
5ibh.a
5ibi.a
5ibj.a
[1] 1n4g.a
0
0.4 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.3 0.3 0.3 0.4 0.3 0.2 0.2 0.2
[1] 2ij7.c 0.4
0
0.4 0.4 0.4 0.4 0.4 0.4 0.4 0.4 0.3 0.4 0.4 0.4 0.4 0.4 0.4 0.4 0.3 0.4 0.4 0.4 0.4 0.4 0.3 0.3 0.2 0.3 0.3 0.4 0.4
[1] 3cxv.a 0.2 0.4
0
0.1 0.2 0.1 0.2 0.1 0.1 0.1 0.2 0.1 0.1 0.1 0.1 0.1 0.2 0.1 0.1 0.2 0.1 0.2 0.2 0.2 0.3 0.2 0.3 0.3 0.2 0.2 0.2
[1] 3cxz.a 0.2 0.4 0.1
0
0.1 0.1 0.2 0.2 0.2 0.1 0.2 0.1 0.1 0.1 0.2 0.1 0.2 0.1 0.2 0.2 0.1 0.2 0.2 0.2 0.3 0.2 0.3 0.3 0.2 0.2 0.2
[1] 3cy0.a 0.2 0.4 0.2 0.1
0
0.1 0.2 0.2 0.2 0.2 0.2 0.1 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.3 0.2 0.3 0.3 0.2 0.2 0.2
[1] 3g5f.a 0.2 0.4 0.1 0.1 0.1
0
0.1 0.1 0.1 0.1 0.2 0.1 0.1 0.1 0.2 0.1 0.2 0.1 0.1 0.2 0.1 0.1 0.2 0.2 0.3 0.2 0.3 0.3 0.1 0.2 0.2
[1] 3g5h.a 0.2 0.4 0.2 0.2 0.2 0.1
0
0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.1 0.1 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.3 0.3 0.3 0.3 0.2 0.2 0.2
[1] 4g1x.a 0.2 0.4 0.1 0.2 0.2 0.1 0.2
0
0.1 0.1 0.2 0.1 0.1 0.1 0.1 0.1 0.2 0.1 0.1 0.1 0.1 0.1 0.2 0.2 0.3 0.2 0.3 0.3 0.1 0.2 0.2
[1] 4g2g.a 0.2 0.4 0.1 0.2 0.2 0.1 0.2 0.1
0
0.1 0.2 0.1 0.1 0.1 0.1 0.1 0.2 0.1 0.2 0.1 0.1 0.1 0.2 0.2 0.3 0.2 0.3 0.3 0.2 0.2 0.2
[1] 4g44.a 0.2 0.4 0.1 0.1 0.2 0.1 0.2 0.1 0.1
0
0.2 0.1 0.1 0.1 0.1 0.1 0.2 0.1 0.1 0.1 0.1 0.1 0.2 0.2 0.3 0.2 0.3 0.3 0.1 0.2 0.2
[1] 4g45.a 0.2 0.3 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2
0
0.2 0.2 0.2 0.1 0.2 0.2 0.2 0.1 0.2 0.2 0.2 0.2 0.3 0.2 0.1 0.2 0.3 0.2 0.2 0.2
[1] 4g46.a 0.2 0.4 0.1 0.1 0.1 0.1 0.2 0.1 0.1 0.1 0.2
0
0.1 0.1 0.1 0.1 0.2 0.1 0.1 0.2 0.1 0.2 0.2 0.2 0.3 0.2 0.3 0.3 0.2 0.2 0.2
[1] 4g47.a 0.2 0.4 0.1 0.1 0.2 0.1 0.2 0.1 0.1 0.1 0.2 0.1
0
0.1 0.1 0.1 0.2 0.1 0.1 0.1 0.1 0.1 0.1 0.2 0.3 0.2 0.3 0.3 0.1 0.2 0.2
[1] 4g48.a 0.2 0.4 0.1 0.1 0.2 0.1 0.2 0.1 0.1 0.1 0.2 0.1 0.1
0
0.1 0.1 0.2 0.1 0.2 0.1 0.1 0.1 0.1 0.2 0.3 0.2 0.3 0.3 0.1 0.1 0.2
[1] 4ict.a 0.2 0.4 0.1 0.2 0.2 0.2 0.2 0.1 0.1 0.1 0.1 0.1 0.1 0.1
0
0.1 0.2 0.1 0.1 0.1 0.1 0.1 0.2 0.2 0.3 0.2 0.3 0.2 0.1 0.2 0.2
[1] 4ips.a 0.2 0.4 0.1 0.1 0.2 0.1 0.1 0.1 0.1 0.1 0.2 0.1 0.1 0.1 0.1
0
0.1 0.1 0.1 0.2 0.1 0.1 0.2 0.2 0.3 0.2 0.3 0.3 0.1 0.2 0.2
[1] 4ipw.a 0.2 0.4 0.2 0.2 0.2 0.2 0.1 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.1
0
0.1 0.2 0.2 0.2 0.2 0.2 0.2 0.3 0.3 0.3 0.3 0.2 0.2 0.2
[1] 4iq7.a 0.2 0.4 0.1 0.1 0.2 0.1 0.2 0.1 0.1 0.1 0.2 0.1 0.1 0.1 0.1 0.1 0.1
0
0.1 0.1 0.1 0.1 0.1 0.2 0.3 0.2 0.3 0.3 0.1 0.2 0.2
[1] 4iq9.a 0.2 0.3 0.1 0.2 0.2 0.1 0.2 0.1 0.2 0.1 0.1 0.1 0.1 0.2 0.1 0.1 0.2 0.1
0
0.2 0.1 0.1 0.2 0.2 0.2 0.2 0.2 0.3 0.2 0.2 0.2
[1] 4ktf.a 0.2 0.4 0.2 0.2 0.2 0.2 0.2 0.1 0.1 0.1 0.2 0.2 0.1 0.1 0.1 0.2 0.2 0.1 0.2
0
0.1 0.1 0.1 0.2 0.3 0.2 0.3 0.3 0.1 0.1 0.2
[1] 4ktj.a 0.2 0.4 0.1 0.1 0.2 0.1 0.2 0.1 0.1 0.1 0.2 0.1 0.1 0.1 0.1 0.1 0.2 0.1 0.1 0.1
0
0.1 0.2 0.2 0.3 0.2 0.3 0.3 0.1 0.2 0.2
[1] 4ktk.a 0.2 0.4 0.2 0.2 0.2 0.1 0.2 0.1 0.1 0.1 0.2 0.2 0.1 0.1 0.1 0.1 0.2 0.1 0.1 0.1 0.1
0
0.1 0.2 0.3 0.2 0.3 0.3 0.1 0.2 0.2
[1] 4ktl.a 0.2 0.4 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.1 0.1 0.2 0.2 0.2 0.1 0.2 0.1 0.2 0.1
0
0.2 0.3 0.3 0.3 0.3 0.2 0.1 0.2
[1] 5edt.a 0.3 0.4 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.3 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2
0
0.4 0.3 0.3 0.3 0.2 0.2 0.2
[1] 5ibd.a 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.2 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.2 0.3 0.3 0.3 0.3 0.4
0
0.1 0.2 0.2 0.3 0.3 0.3
[1] 5ibe.a 0.3 0.3 0.2 0.2 0.2 0.2 0.3 0.2 0.2 0.2 0.1 0.2 0.2 0.2 0.2 0.2 0.3 0.2 0.2 0.2 0.2 0.2 0.3 0.3 0.1
0
0.2 0.2 0.2 0.2 0.3
[1] 5ibf.a 0.4 0.2 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.2 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.2 0.3 0.3 0.3 0.3 0.3 0.2 0.2
0
0.2 0.3 0.3 0.3
[1] 5ibg.a 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.2 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.2 0.2 0.2
0
0.3 0.3 0.3
[1] 5ibh.a 0.2 0.3 0.2 0.2 0.2 0.1 0.2 0.1 0.2 0.1 0.2 0.2 0.1 0.1 0.1 0.1 0.2 0.1 0.2 0.1 0.1 0.1 0.2 0.2 0.3 0.2 0.3 0.3
0
0.1 0.2
[1] 5ibi.a 0.2 0.4 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.1 0.2 0.2 0.2 0.2 0.2 0.1 0.2 0.2 0.1 0.2 0.3 0.2 0.3 0.3 0.1
0
0.2
[1] 5ibj.a 0.2 0.4 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.2 0.3 0.3 0.3 0.3 0.2 0.2
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 0.2 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
1n4g.a
2ij7.c
3cxv.a
3cxz.a
3cy0.a
3g5f.a
3g5h.a
4g1x.a
4g2g.a
4g44.a
4g45.a
4g46.a
4g47.a
4g48.a
4ict.a
4ips.a
4ipw.a
4iq7.a
4iq9.a
4ktf.a
4ktj.a
4ktk.a
4ktl.a
5edt.a
5ibd.a
5ibe.a
5ibf.a
5ibg.a
5ibh.a
5ibi.a
5ibj.a
[1] 1n4g.a
0
0.7 0.3 0.4 0.4 0.4 0.5 0.3 0.4 0.3 0.4 0.4 0.4 0.4 0.4 0.5 0.5 0.3 0.4 0.5 0.3 0.5 0.4 0.5 0.7 0.6 0.6 0.6 0.5 0.4 0.5
[1] 2ij7.c 0.7
0
0.6 0.6 0.6 0.6 0.7 0.6 0.6 0.6 0.6 0.6 0.6 0.7 0.6 0.7 0.7 0.6 0.6 0.7 0.6 0.7 0.6 0.7 0.8 0.7 0.7 0.6 0.6 0.7 0.8
[1] 3cxv.a 0.3 0.6
0
0.2 0.3 0.3 0.4 0.2 0.3 0.2 0.3 0.3 0.3 0.3 0.4 0.4 0.4 0.2 0.3 0.4 0.2 0.4 0.3 0.4 0.7 0.6 0.6 0.6 0.4 0.4 0.6
[1] 3cxz.a 0.4 0.6 0.2
0
0.2 0.4 0.5 0.3 0.4 0.3 0.2 0.3 0.4 0.4 0.4 0.5 0.5 0.3 0.4 0.5 0.3 0.5 0.4 0.5 0.7 0.6 0.6 0.6 0.5 0.5 0.6
[1] 3cy0.a 0.4 0.6 0.3 0.2
0
0.4 0.4 0.4 0.4 0.3 0.2 0.3 0.4 0.4 0.5 0.5 0.5 0.3 0.4 0.5 0.3 0.5 0.4 0.5 0.8 0.6 0.6 0.6 0.5 0.5 0.6
[1] 3g5f.a 0.4 0.6 0.3 0.4 0.4
0
0.2 0.3 0.3 0.3 0.4 0.3 0.3 0.4 0.2 0.2 0.2 0.2 0.2 0.4 0.2 0.4 0.3 0.4 0.8 0.6 0.7 0.6 0.4 0.4 0.6
[1] 3g5h.a 0.5 0.7 0.4 0.5 0.4 0.2
0
0.4 0.4 0.4 0.5 0.4 0.4 0.5 0.2 0.1 0.1 0.3 0.2 0.5 0.3 0.5 0.4 0.5 0.8 0.7 0.7 0.7 0.5 0.5 0.6
[1] 4g1x.a 0.3 0.6 0.2 0.3 0.4 0.3 0.4
0
0.3 0.1 0.3 0.3 0.3 0.4 0.4 0.4 0.4 0.2 0.4 0.4 0.2 0.4 0.3 0.4 0.7 0.6 0.6 0.6 0.4 0.4 0.6
[1] 4g2g.a 0.4 0.6 0.3 0.4 0.4 0.3 0.4 0.3
0
0.3 0.4 0.2 0.2 0.3 0.4 0.4 0.4 0.3 0.4 0.4 0.3 0.4 0.2 0.3 0.7 0.6 0.6 0.6 0.3 0.3 0.5
[1] 4g44.a 0.3 0.6 0.2 0.3 0.3 0.3 0.4 0.1 0.3
0
0.3 0.3 0.2 0.3 0.3 0.4 0.4 0.2 0.3 0.4 0.2 0.4 0.3 0.4 0.7 0.6 0.6 0.6 0.3 0.4 0.6
[1] 4g45.a 0.4 0.6 0.3 0.2 0.2 0.4 0.5 0.3 0.4 0.3
0
0.4 0.4 0.4 0.4 0.5 0.5 0.3 0.4 0.5 0.3 0.5 0.4 0.5 0.7 0.6 0.5 0.6 0.5 0.5 0.6
[1] 4g46.a 0.4 0.6 0.3 0.3 0.3 0.3 0.4 0.3 0.2 0.3 0.4
0
0.1 0.3 0.4 0.4 0.4 0.3 0.4 0.5 0.3 0.4 0.2 0.3 0.7 0.6 0.6 0.6 0.3 0.4 0.5
[1] 4g47.a 0.4 0.6 0.3 0.4 0.4 0.3 0.4 0.3 0.2 0.2 0.4 0.1
0
0.2 0.4 0.4 0.4 0.3 0.4 0.4 0.3 0.4 0.2 0.3 0.7 0.6 0.6 0.6 0.3 0.3 0.5
[1] 4g48.a 0.4 0.7 0.3 0.4 0.4 0.4 0.5 0.4 0.3 0.3 0.4 0.3 0.2
0
0.5 0.5 0.5 0.3 0.5 0.5 0.3 0.5 0.3 0.2 0.7 0.5 0.5 0.6 0.2 0.3 0.5
[1] 4ict.a 0.4 0.6 0.4 0.4 0.5 0.2 0.2 0.4 0.4 0.3 0.4 0.4 0.4 0.5
0
0.2 0.2 0.3 0.1 0.5 0.3 0.5 0.4 0.5 0.8 0.7 0.7 0.6 0.5 0.5 0.6
[1] 4ips.a 0.5 0.7 0.4 0.5 0.5 0.2 0.1 0.4 0.4 0.4 0.5 0.4 0.4 0.5 0.2
0
0.2 0.3 0.1 0.5 0.3 0.5 0.4 0.5 0.8 0.7 0.7 0.7 0.5 0.5 0.6
[1] 4ipw.a 0.5 0.7 0.4 0.5 0.5 0.2 0.1 0.4 0.4 0.4 0.5 0.4 0.4 0.5 0.2 0.2
0
0.3 0.2 0.5 0.3 0.5 0.4 0.5 0.8 0.7 0.7 0.7 0.5 0.5 0.6
[1] 4iq7.a 0.3 0.6 0.2 0.3 0.3 0.2 0.3 0.2 0.3 0.2 0.3 0.3 0.3 0.3 0.3 0.3 0.3
0
0.3 0.4 0.1 0.3 0.3 0.4 0.7 0.6 0.6 0.6 0.3 0.4 0.6
[1] 4iq9.a 0.4 0.6 0.3 0.4 0.4 0.2 0.2 0.4 0.4 0.3 0.4 0.4 0.4 0.5 0.1 0.1 0.2 0.3
0
0.5 0.3 0.5 0.4 0.5 0.8 0.6 0.7 0.7 0.5 0.5 0.6
[1] 4ktf.a 0.5 0.7 0.4 0.5 0.5 0.4 0.5 0.4 0.4 0.4 0.5 0.5 0.4 0.5 0.5 0.5 0.5 0.4 0.5
0
0.4 0.1 0.4 0.5 0.7 0.7 0.7 0.7 0.5 0.5 0.7
[1] 4ktj.a 0.3 0.6 0.2 0.3 0.3 0.2 0.3 0.2 0.3 0.2 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.1 0.3 0.4
0
0.3 0.3 0.4 0.7 0.6 0.6 0.6 0.4 0.4 0.6
[1] 4ktk.a 0.5 0.7 0.4 0.5 0.5 0.4 0.5 0.4 0.4 0.4 0.5 0.4 0.4 0.5 0.5 0.5 0.5 0.3 0.5 0.1 0.3
0
0.4 0.5 0.6 0.7 0.7 0.6 0.5 0.5 0.6
[1] 4ktl.a 0.4 0.6 0.3 0.4 0.4 0.3 0.4 0.3 0.2 0.3 0.4 0.2 0.2 0.3 0.4 0.4 0.4 0.3 0.4 0.4 0.3 0.4
0
0.3 0.7 0.6 0.6 0.6 0.3 0.3 0.5
[1] 5edt.a 0.5 0.7 0.4 0.5 0.5 0.4 0.5 0.4 0.3 0.4 0.5 0.3 0.3 0.2 0.5 0.5 0.5 0.4 0.5 0.5 0.4 0.5 0.3
0
0.7 0.5 0.6 0.6 0.2 0.3 0.5
[1] 5ibd.a 0.7 0.8 0.7 0.7 0.8 0.8 0.8 0.7 0.7 0.7 0.7 0.7 0.7 0.7 0.8 0.8 0.8 0.7 0.8 0.7 0.7 0.6 0.7 0.7
0
0.4 0.6 0.5 0.7 0.7 0.7
[1] 5ibe.a 0.6 0.7 0.6 0.6 0.6 0.6 0.7 0.6 0.6 0.6 0.6 0.6 0.6 0.5 0.7 0.7 0.7 0.6 0.6 0.7 0.6 0.7 0.6 0.5 0.4
0
0.5 0.4 0.5 0.5 0.5
[1] 5ibf.a 0.6 0.7 0.6 0.6 0.6 0.7 0.7 0.6 0.6 0.6 0.5 0.6 0.6 0.5 0.7 0.7 0.7 0.6 0.7 0.7 0.6 0.7 0.6 0.6 0.6 0.5
0
0.5 0.5 0.6 0.5
[1] 5ibg.a 0.6 0.6 0.6 0.6 0.6 0.6 0.7 0.6 0.6 0.6 0.6 0.6 0.6 0.6 0.6 0.7 0.7 0.6 0.7 0.7 0.6 0.6 0.6 0.6 0.5 0.4 0.5
0
0.6 0.6 0.6
[1] 5ibh.a 0.5 0.6 0.4 0.5 0.5 0.4 0.5 0.4 0.3 0.3 0.5 0.3 0.3 0.2 0.5 0.5 0.5 0.3 0.5 0.5 0.4 0.5 0.3 0.2 0.7 0.5 0.5 0.6
0
0.3 0.5
[1] 5ibi.a 0.4 0.7 0.4 0.5 0.5 0.4 0.5 0.4 0.3 0.4 0.5 0.4 0.3 0.3 0.5 0.5 0.5 0.4 0.5 0.5 0.4 0.5 0.3 0.3 0.7 0.5 0.6 0.6 0.3
0
0.5
[1] 5ibj.a 0.5 0.8 0.6 0.6 0.6 0.6 0.6 0.6 0.5 0.6 0.6 0.5 0.5 0.5 0.6 0.6 0.6 0.6 0.6 0.7 0.6 0.6 0.5 0.5 0.7 0.5 0.5 0.6 0.5 0.5
0
[Binding site full-atom RMSD matrix]







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