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COCE_RHOSM_1_574

Cocaine esterase [CocE/NonD hydrolase family]

Composition of the binding site

Protein chains monomer [domain annotation]
A1 (COCE_RHOSM):R: 1A (44, 87, 117, 118, 121)
R: 2 (150, 151, 166)
R: 1B (261, 287)
R: 3 (407, 408)
44, 87, 117, 118, 121, 150, 151, 166, 261, 287, 407, 408

Full PDB list

1ju3, 1ju4, 1l7q, 1l7r, 3i2f, 3i2g, 3i2h, 3i2i, 3i2j, 3i2k, 3ida, 3puh, 3pui, 4p08 (redundant Pocketome entry)

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1
Y
4
4
H
8
7
S
1
1
7
Y
1
1
8
V
1
2
1
P
1
5
0
W
1
5
1
W
1
6
6
F
2
6
1
H
2
8
7
L
4
0
7
F
4
0
8
[1]1ju3.a pbc9 . . * . . . . . . . . .
[1]1ju4.a bez9 . . . . . . . . . . . .
[1]1l7q.a bez9 . . A . . . . . . . . .
[1]1l7r.a none F . . . . . . . . . . .
[1]3i2i.a dbc10 . . * . . . . . . . . .
[1]3pui.a none . . . . . . . . . . . .

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
Y
4
4
H
8
7
S
1
1
7
Y
1
1
8
V
1
2
1
P
1
5
0
W
1
5
1
W
1
6
6
F
2
6
1
H
2
8
7
L
4
0
7
F
4
0
8
[1]1ju3.a . . * . . . . . . . . .
[1]1ju4.a . . . . . . . . . . . .
[1]1l7q.a . . A . . . . . . . . .
[1]1l7r.a F . * . . . . . . . . .
[1]3i2i.a . . * . . . . . . . . .
[1]3pui.a . . . . . . . . . . . .

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
1ju3.a:pbc
1ju4.a:bez
1l7q.a:bez
1l7r.a is apo
3i2i.a:dbc
3pui.a is apo
[1] 1ju3.a
0.6
0.2 0.2 - 0.5 -
[1] 1ju4.a 0.2
0
0.1 - 0.1 -
[1] 1l7q.a 0.2 0
0
- 0.1 -
[1] 1l7r.a 0.7 0.4 0.4
-
0.6 -
[1] 3i2i.a 0.6 0.2 0.5 -
0.4
-
[1] 3pui.a 0.2 0.1 0.2 - 0.1
-
[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
1ju3.a
1ju4.a
1l7q.a
1l7r.a
3i2i.a
3pui.a
[1] 1ju3.a
0
.05 .06 .03 0 .05
[1] 1ju4.a .05
0
.01 .06 .05 0
[1] 1l7q.a .06 .01
0
.05 .06 .01
[1] 1l7r.a .03 .06 .05
0
.03 .06
[1] 3i2i.a 0 .05 .06 .03
0
.05
[1] 3pui.a .05 0 .01 .06 .05
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 0.5 Å)

Pockets (x) vs pockets (y) colored by RMSD of site residue backbone 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
1ju3.a
1ju4.a
1l7q.a
1l7r.a
3i2i.a
3pui.a
[1] 1ju3.a
0
0.2 0.2 0.2 0.2 0.2
[1] 1ju4.a 0.2
0
0.1 0.3 0.2 0.2
[1] 1l7q.a 0.2 0.1
0
0.3 0.2 0.2
[1] 1l7r.a 0.2 0.3 0.3
0
0.2 0.2
[1] 3i2i.a 0.2 0.2 0.2 0.2
0
0.2
[1] 3pui.a 0.2 0.2 0.2 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

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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
1ju3.a
1ju4.a
1l7q.a
1l7r.a
3i2i.a
3pui.a
[1] 1ju3.a
0
0.7 0.4 0.6 0.4 0.6
[1] 1ju4.a 0.7
0
0.6 0.8 0.8 0.7
[1] 1l7q.a 0.4 0.6
0
0.5 0.3 0.4
[1] 1l7r.a 0.6 0.8 0.5
0
0.5 0.6
[1] 3i2i.a 0.4 0.8 0.3 0.5
0
0.5
[1] 3pui.a 0.6 0.7 0.4 0.6 0.5
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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