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ACES_ANOGA_162_709

Acetylcholinesterase [Type-B carboxylesterase/lipase family]

Composition of the binding site

Protein chains monomer
A1 (ACES_ANOGA):245, 278:280, 291, 359:361, 393, 449, 489, 490, 560, 600245, 278:280, 291, 359:361, 393, 449, 489, 490, 560, 600

Full PDB list

5x61, 5ydh, 5ydi, 5ydj, 6arx, 6ary (redundant Pocketome entry)

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1
W
2
4
5
G
2
7
8
G
2
7
9
G
2
8
0
E
3
5
9
S
3
6
0
A
3
6
1
W
3
9
3
F
4
4
9
Y
4
8
9
F
4
9
0
F
5
6
0
H
6
0
0
[1]5ydh.b none . . . . . . . . . . . . .
[1]5ydi.c na1 . . . . . . . . . . . . .
[1]6arx.a none . . . S . . . . . . . . .
[1]6ary.a bt715 . . . S . * . . . . . . .
[2]5ydj.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

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PDB.ch
A1
W
2
4
5
G
2
7
8
G
2
7
9
G
2
8
0
Y
2
9
1
E
3
5
9
S
3
6
0
A
3
6
1
W
3
9
3
F
4
4
9
Y
4
8
9
F
4
9
0
F
5
6
0
H
6
0
0
[1]5ydh.b . . . . . . * . . . . . . .
[1]5ydi.c . . . . . . * . . . . . . .
[1]6arx.a . . . S . . * . . . . . . .
[1]6ary.a . . . S . . * . . . . . . .
[2]5ydj.a . . . . . . seb . . . . . . .

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
5ydh.b is apo
5ydi.c:na
6arx.a is apo
6ary.a:bt7
5ydj.a is apo
[1] 5ydh.b
-
0 - 1.1 -
[1] 5ydi.c -
0.1
- 1.6 -
[1] 6arx.a - 0
-
1.0 -
[1] 6ary.a - 0 -
0.8
-
[2] 5ydj.a - 1.4 - 6.8
-
[Pocket-ligand steric clashes matrix]

Pocket clash dissimilarity (2 clusters)

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
5ydh.b
5ydi.c
6arx.a
6ary.a
5ydj.a
[1] 5ydh.b
0
.08 .05 .04 .44
[1] 5ydi.c .08
0
.09 .09 .44
[1] 6arx.a .05 .09
0
.01 .47
[1] 6ary.a .04 .09 .01
0
.46
[2] 5ydj.a .44 .44 .47 .46
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

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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
5ydh.b
5ydi.c
6arx.a
6ary.a
5ydj.a
[1] 5ydh.b
0
0.4 0.3 0.3 0.3
[1] 5ydi.c 0.4
0
0.5 0.5 0.4
[1] 6arx.a 0.3 0.5
0
0.1 0.3
[1] 6ary.a 0.3 0.5 0.1
0
0.3
[2] 5ydj.a 0.3 0.4 0.3 0.3
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 0.3 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
5ydh.b
5ydi.c
6arx.a
6ary.a
5ydj.a
[1] 5ydh.b
0
0.6 0.3 0.3 0.5
[1] 5ydi.c 0.6
0
0.6 0.6 0.5
[1] 6arx.a 0.3 0.6
0
0.2 0.5
[1] 6ary.a 0.3 0.6 0.2
0
0.6
[2] 5ydj.a 0.5 0.5 0.5 0.6
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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