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ACES_DROME_39_623

Acetylcholinesterase [Type-B carboxylesterase/lipase family]

Composition of the binding site

Protein chains monomer
A1 (ACES_DROME):109, 121, 187:189, 192, 200, 275, 368, 408, 409, 412, 510, 517, 518109, 121, 187:189, 192, 200, 275, 368, 408, 409, 412, 510, 517, 518

Full PDB list

1dx4, 1qo9, 1qon

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1
Y
1
0
9
W
1
2
1
G
1
8
7
G
1
8
8
G
1
8
9
Y
2
0
0
E
2
7
5
F
3
6
8
Y
4
0
8
F
4
0
9
Y
4
1
2
W
5
1
0
L
5
1
7
H
5
1
8
[1]1dx4.a 76022 . . . . . . . . . . . . . .
[1]1qo9.a none . . . . . . . . . . . . . .
[1]1qon.a i4023 . . . . . . . . . . . . . .

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

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PDB.ch
A1
Y
1
0
9
W
1
2
1
G
1
8
7
G
1
8
8
G
1
8
9
T
1
9
2
Y
2
0
0
E
2
7
5
F
3
6
8
Y
4
0
8
F
4
0
9
Y
4
1
2
W
5
1
0
L
5
1
7
H
5
1
8
[1]1dx4.a . . . . . . . . . * . . . . .
[1]1qo9.a . . . . . . . . . * . . . . .
[1]1qon.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
1dx4.a:760
1qo9.a is apo
1qon.a:i40
[1] 1dx4.a
0
- 1.3
[1] 1qo9.a 3.7
-
3.3
[1] 1qon.a 0.2 -
0.2
[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
1dx4.a
1qo9.a
1qon.a
[1] 1dx4.a
0
.19 .09
[1] 1qo9.a .19
0
.25
[1] 1qon.a .09 .25
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 1.0 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
1dx4.a
1qo9.a
1qon.a
[1] 1dx4.a
0
0.6 0.4
[1] 1qo9.a 0.6
0
0.5
[1] 1qon.a 0.4 0.5
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 0.4 Å)

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

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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
1dx4.a
1qo9.a
1qon.a
[1] 1dx4.a
0
1.4 1.0
[1] 1qo9.a 1.4
0
1.3
[1] 1qon.a 1.0 1.3
0
[Binding site full-atom RMSD matrix]







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[ENTRY 2D visualization]

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