If you see this message after the page is completely loaded, then JavaScript is not supported or disabled in your browser. Please consider enabling JavaScript for this site.

ACES_HUMAN_33_574

Acetylcholinesterase [Type-B carboxylesterase/lipase family]

Composition of the binding site

Protein chains monomer [domain annotation]
A1 (ACES_HUMAN):R: Galanthamine binding (233, 234)
103, 105, 107, 113, 117, 151:153, 155:157, 164, 235, 267, 313, 315:317, 320, 322:328, 368, 369, 372, 373, 438, 470, 474, 477:480
103, 105, 107, 113, 117, 151:153, 155:157, 164, 233:235, 267, 313, 315:317, 320, 322:328, 368, 369, 372, 373, 438, 470, 474, 477:480

Full PDB list

1b41, 1f8u, 2x8b, 3lii, 4bdt, 4ey4, 4ey5, 4ey6, 4ey7, 4ey8, 4m0e, 4m0f, 4pqe, 5fpq, 5hf5, 5hf6, 5hf8, 5hf9, 5hfa, 5hq3 (redundant Pocketome entry)

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1
Y
1
0
3
D
1
0
5
W
1
1
7
G
1
5
1
G
1
5
2
G
1
5
3
Y
1
5
5
S
1
5
6
G
1
5
7
Y
1
6
4
E
2
3
3
S
2
3
4
A
2
3
5
W
2
6
7
V
3
1
3
E
3
1
6
W
3
1
7
L
3
2
0
S
3
2
4
V
3
2
5
F
3
2
6
R
3
2
7
F
3
2
8
Y
3
6
8
F
3
6
9
Y
3
7
2
V
4
3
8
W
4
7
0
M
4
7
4
P
4
7
7
H
4
7
8
G
4
7
9
Y
4
8
0
[1]1f8u.a PKM24 . . . . . . . . . . Q . . . . . . . . . . . . . . . . . . . . . .
[1]2x8b.a PKM24 . . . . . . . . . . . * . . . . . . . . . . . . . . . . . . . . .
[1]4bdt.a huw,PKM46 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]4ey5.a hup18 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]4ey6.b gnt21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]4ey7.a e2028 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]4ey8.a PKM24 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]4m0e.b 1yl21 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]4m0f.a 1yk38 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]4pqe.a none . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]5fpq.a none . . . . . . . . . . . * . . . . . . . . . . . . . . . . . . . . .
[1]5hf8.b dep,efs14 . . . . . . . . . . . * . . . . . . . . . . . . . . . . . . . . .
[1]5hf9.a dep,hi629 . . . . . . . . . . . * . . . . . . . . . . . . . . . . . . . . .
[1]5hfa.a dep,fp1,fp128 . . . . . . . . . . . * . . . . . . . . . . . . . . . . . . . . .
[1]5hfa.b dep,fp118 . . . . . . . . . . . * . . . . . . . . . . . . . . . . . . . . .
[1]5hq3.a vx6 . . . . . . . . . . . * . . . . . . . . . . . . . . . . . . . . .
[2]5hf5.a dep8 . . . . . . . . . . . * . . . . . . . . . . . . . . . . . . . . .
[2]5hf6.a efs6 . . . . . . . . . . . * . . . . . . . . . . . . . . . . . . . . .

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
1
0
3
D
1
0
5
L
1
0
7
G
1
1
3
W
1
1
7
G
1
5
1
G
1
5
2
G
1
5
3
Y
1
5
5
S
1
5
6
G
1
5
7
Y
1
6
4
E
2
3
3
S
2
3
4
A
2
3
5
W
2
6
7
V
3
1
3
H
3
1
5
E
3
1
6
W
3
1
7
L
3
2
0
Q
3
2
2
E
3
2
3
S
3
2
4
V
3
2
5
F
3
2
6
R
3
2
7
F
3
2
8
Y
3
6
8
F
3
6
9
Y
3
7
2
G
3
7
3
V
4
3
8
W
4
7
0
M
4
7
4
P
4
7
7
H
4
7
8
G
4
7
9
Y
4
8
0
[1]1f8u.a . . . . . . . . . . . . Q * . . . . . * . . . . . * . . * . . . . . . . . . .
[1]2x8b.a . . . . . . . . . . . . . sen . . . . . * . . . . . . . . * . . . . . . . . . .
[1]4bdt.a . . . . . . . . . . . . . * . . . . . * . . . . . * . . * . . . . . . . . . .
[1]4ey5.a . . . . . . . . . . . . . * . . . . . * . . . . . * . . * . . . . . . . . . .
[1]4ey6.b . . . . . . . . . . . . . . . . . . . * . . . . . * . . * . . . . . . . . . .
[1]4ey7.a . . . . . . . . . . . . . . . . . . . * . . . . . * . . * . . . . . . . . . .
[1]4ey8.a . . . . . . . . . . . . . * . . . . . * . . . . . * . . * . . . . . . . . . .
[1]4m0e.b . . . . . . . . . . . . . * . . . . . * . . . . . * . . * . . . . . . . . . .
[1]4m0f.a . . . . . . . . . . . . . * . . . . * * . . . . . * . . * . . . . . . . . . .
[1]4pqe.a . . . . . . . . . . . . . * . . . . . * . - - . . * . . * . . . . . . . . . .
[1]5fpq.a . . . . . . . . . . . . . sgb . . . . . * . . . . . * . . * . . . . . . . . . .
[1]5hf8.b . . . . . . . . . . . . . * . . . . . * . . * * * . . . * . . . . . . . . . .
[1]5hf9.a . . . . . . . . . . . . . * . . . . . * . . . . . . . . * . . . . . . . . . .
[1]5hfa.a . . . . . . . . . . . . . * . . . . . * . . . . . . . . * . . . . . . . . . .
[1]5hfa.b . . . . . . . . . . . . . * . . . . . * . . . * . . . . * . . . . . . . . . .
[1]5hq3.a . . . . . . . . . . . . . * . . . . . * . . . . . * . . * . . . . . . . . . .
[2]5hf5.a . . . . . . . . . . . . . * . . . . . . . . . * * . * . * . . . . . . . . . .
[2]5hf6.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

zoom: [−] [+]; [view as image]; [download as text]

pocketligand
≥10
9
8
7
6
5
4
3
2
1
0
1f8u.a:PKM
2x8b.a:PKM
4bdt.a:PKM,huw
4ey5.a:hup
4ey6.b:gnt
4ey7.a:e20
4ey8.a:PKM
4m0e.b:1yl
4m0f.a:1yk
4pqe.a is apo
5fpq.a is apo
5hf8.b:dep,efs
5hf9.a:dep,hi6
5hfa.a:dep,fp1
5hfa.b:dep,fp1
5hq3.a:vx
5hf5.a:dep
5hf6.a:efs
[1] 1f8u.a
0
0 1.6 0.3 0.2 2.3 0 0.4 2.1 - - 1.5 5.7 5.7 1.4 0.6 1.4 1.8
[1] 2x8b.a 0
0
3.4 1.1 2.2 2.2 0 0 2.6 - - 5.2 8.4 9.2 4.7 4.0 4.6 5.2
[1] 4bdt.a 0 0
0.1
0.1 0.2 2.5 0 0.3 1.8 - - 1.6 5.9 5.6 1.3 0.5 1.6 1.5
[1] 4ey5.a 0.1 0.1 2.2
0
0.4 2.0 0.1 0.2 2.6 - - 2.1 6.0 6.4 1.9 0.8 1.8 2.0
[1] 4ey6.b 0.2 0.3 2.0 0.1
0
1.4 0.3 0 1.2 - - 1.1 4.9 5.5 1.1 0.6 1.2 1.3
[1] 4ey7.a 0.2 0.3 3.3 0.1 0.3
0
0.1 0 0.5 - - 1.3 4.8 6.3 2.0 0.3 1.3 1.4
[1] 4ey8.a 0 0 1.7 0.1 0.2 2.2
0
0.4 2.0 - - 1.4 5.6 5.7 1.5 0.6 1.5 1.8
[1] 4m0e.b 0.1 0.1 2.3 0.3 0.3 2.2 0.1
0
1.8 - - 1.6 5.0 6.5 1.9 0.4 1.7 1.9
[1] 4m0f.a 0.6 0.5 4.1 0.5 0 0.4 0.6 0.5
0
- - 1.3 5.8 6.4 2.1 0.6 1.5 1.8
[1] 4pqe.a 0.1 0.2 1.3 0 0.1 2.1 0.2 0.1 1.3
-
- 1.6 5.3 6.4 1.6 0.6 1.7 1.8
[1] 5fpq.a 0.1 0.1 6.0 2.6 3.8 1.5 0.1 0.1 3.7 -
-
6.5 9.3 11 6.3 5.1 6.0 5.5
[1] 5hf8.b 3.0 2.8 4.8 0.2 0.5 4.4 2.7 2.6 3.2 - -
0.7
6.7 6.6 1.0 0.4 0.7 0.9
[1] 5hf9.a 0.5 0.4 3.5 0.2 0.2 1.5 0.5 0.2 0.9 - - 0.8
0.7
3.3 0.8 0.4 0.8 1.0
[1] 5hfa.a 3.5 3.7 5.2 0.2 0.1 5.3 3.8 4.0 4.5 - - 0.6 2.8
0.6
0.8 0.4 0.7 0.9
[1] 5hfa.b 0.7 0.4 2.4 0.1 0 2.0 0.5 0.2 1.4 - - 0.7 4.4 5.3
0.6
0.4 0.7 0.9
[1] 5hq3.a 0.4 0.2 3.7 0.3 0.3 1.5 0.2 0 1.1 - - 1.4 4.1 5.9 1.4
0.6
1.2 1.7
[2] 5hf5.a 1.4 1.2 3.9 0.2 0.2 2.9 1.3 1.5 1.6 - - 0.7 6.1 6.6 0.8 0.4
0.6
0.6
[2] 5hf6.a 2.0 1.2 4.5 0.2 0.2 2.2 1.6 1.7 1.6 - - 0.6 5.9 6.5 0.9 0.4 0.6
0.6
[Pocket-ligand steric clashes matrix]

Pocket clash dissimilarity (2 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
1f8u.a
2x8b.a
4bdt.a
4ey5.a
4ey6.b
4ey7.a
4ey8.a
4m0e.b
4m0f.a
4pqe.a
5fpq.a
5hf8.b
5hf9.a
5hfa.a
5hfa.b
5hq3.a
5hf5.a
5hf6.a
[1] 1f8u.a
0
.12 .06 .07 .07 .08 .02 .05 .09 .05 .17 .22 .11 .08 .08 .05 .32 .33
[1] 2x8b.a .12
0
.15 .16 .15 .18 .11 .14 .18 .13 .08 .29 .20 .16 .16 .16 .42 .43
[1] 4bdt.a .06 .15
0
.07 .07 .05 .07 .07 .09 .08 .18 .23 .12 .10 .10 .06 .34 .35
[1] 4ey5.a .07 .16 .07
0
.08 .07 .06 .05 .11 .05 .18 .20 .14 .10 .09 .07 .35 .35
[1] 4ey6.b .07 .15 .07 .08
0
.07 .06 .06 .09 .06 .16 .22 .12 .07 .08 .07 .34 .35
[1] 4ey7.a .08 .18 .05 .07 .07
0
.08 .06 .07 .08 .19 .23 .13 .10 .10 .06 .34 .35
[1] 4ey8.a .02 .11 .07 .06 .06 .08
0
.05 .09 .04 .16 .21 .10 .07 .08 .05 .33 .33
[1] 4m0e.b .05 .14 .07 .05 .06 .06 .05
0
.08 .02 .15 .19 .11 .07 .06 .05 .33 .33
[1] 4m0f.a .09 .18 .09 .11 .09 .07 .09 .08
0
.09 .20 .26 .12 .10 .11 .08 .35 .36
[1] 4pqe.a .05 .13 .08 .05 .06 .08 .04 .02 .09
0
.16 .18 .12 .08 .07 .06 .34 .34
[1] 5fpq.a .17 .08 .18 .18 .16 .19 .16 .15 .20 .16
0
.31 .23 .18 .17 .17 .45 .46
[1] 5hf8.b .22 .29 .23 .20 .22 .23 .21 .19 .26 .18 .31
0
.23 .17 .15 .20 .39 .39
[1] 5hf9.a .11 .20 .12 .14 .12 .13 .10 .11 .12 .12 .23 .23
0
.06 .09 .09 .25 .28
[1] 5hfa.a .08 .16 .10 .10 .07 .10 .07 .07 .10 .08 .18 .17 .06
0
.04 .07 .30 .32
[1] 5hfa.b .08 .16 .10 .09 .08 .10 .08 .06 .11 .07 .17 .15 .09 .04
0
.06 .31 .33
[1] 5hq3.a .05 .16 .06 .07 .07 .06 .05 .05 .08 .06 .17 .20 .09 .07 .06
0
.31 .33
[2] 5hf5.a .32 .42 .34 .35 .34 .34 .33 .33 .35 .34 .45 .39 .25 .30 .31 .31
0
.03
[2] 5hf6.a .33 .43 .35 .35 .35 .35 .33 .33 .36 .34 .46 .39 .28 .32 .33 .33 .03
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

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
1f8u.a
2x8b.a
4bdt.a
4ey5.a
4ey6.b
4ey7.a
4ey8.a
4m0e.b
4m0f.a
4pqe.a
5fpq.a
5hf8.b
5hf9.a
5hfa.a
5hfa.b
5hq3.a
5hf5.a
5hf6.a
[1] 1f8u.a
0
0.3 0.5 0.7 0.6 0.6 0.3 0.6 0.7 0.5 0.6 1.7 0.7 0.7 0.7 0.7 1.3 1.3
[1] 2x8b.a 0.3
0
0.5 0.7 0.6 0.6 0.3 0.7 0.8 0.5 0.6 1.7 0.7 0.7 0.7 0.7 1.3 1.3
[1] 4bdt.a 0.5 0.5
0
0.7 0.7 0.6 0.4 0.7 0.8 0.6 0.7 1.8 0.7 0.7 0.8 0.7 1.3 1.3
[1] 4ey5.a 0.7 0.7 0.7
0
0.5 0.4 0.7 0.4 0.5 0.5 0.4 1.6 0.5 0.4 0.6 0.4 1.1 1.1
[1] 4ey6.b 0.6 0.6 0.7 0.5
0
0.3 0.6 0.3 0.4 0.4 0.3 1.5 0.4 0.4 0.4 0.4 1.1 1.1
[1] 4ey7.a 0.6 0.6 0.6 0.4 0.3
0
0.6 0.3 0.4 0.4 0.3 1.5 0.4 0.3 0.5 0.4 1.1 1.1
[1] 4ey8.a 0.3 0.3 0.4 0.7 0.6 0.6
0
0.6 0.7 0.5 0.6 1.7 0.7 0.7 0.7 0.7 1.2 1.3
[1] 4m0e.b 0.6 0.7 0.7 0.4 0.3 0.3 0.6
0
0.5 0.5 0.2 1.4 0.3 0.3 0.4 0.2 1.1 1.1
[1] 4m0f.a 0.7 0.8 0.8 0.5 0.4 0.4 0.7 0.5
0
0.5 0.4 1.6 0.5 0.5 0.6 0.5 1.2 1.2
[1] 4pqe.a 0.5 0.5 0.6 0.5 0.4 0.4 0.5 0.5 0.5
0
0.4 1.4 0.5 0.5 0.6 0.5 1.2 1.2
[1] 5fpq.a 0.6 0.6 0.7 0.4 0.3 0.3 0.6 0.2 0.4 0.4
0
1.4 0.3 0.3 0.4 0.2 1.1 1.1
[1] 5hf8.b 1.7 1.7 1.8 1.6 1.5 1.5 1.7 1.4 1.6 1.4 1.4
0
1.4 1.4 1.3 1.4 1.6 1.6
[1] 5hf9.a 0.7 0.7 0.7 0.5 0.4 0.4 0.7 0.3 0.5 0.5 0.3 1.4
0
0.2 0.3 0.3 1.0 1.0
[1] 5hfa.a 0.7 0.7 0.7 0.4 0.4 0.3 0.7 0.3 0.5 0.5 0.3 1.4 0.2
0
0.3 0.3 1.0 1.0
[1] 5hfa.b 0.7 0.7 0.8 0.6 0.4 0.5 0.7 0.4 0.6 0.6 0.4 1.3 0.3 0.3
0
0.4 0.9 0.9
[1] 5hq3.a 0.7 0.7 0.7 0.4 0.4 0.4 0.7 0.2 0.5 0.5 0.2 1.4 0.3 0.3 0.4
0
1.1 1.1
[2] 5hf5.a 1.3 1.3 1.3 1.1 1.1 1.1 1.2 1.1 1.2 1.2 1.1 1.6 1.0 1.0 0.9 1.1
0
0.2
[2] 5hf6.a 1.3 1.3 1.3 1.1 1.1 1.1 1.3 1.1 1.2 1.2 1.1 1.6 1.0 1.0 0.9 1.1 0.2
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 0.6 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
1f8u.a
2x8b.a
4bdt.a
4ey5.a
4ey6.b
4ey7.a
4ey8.a
4m0e.b
4m0f.a
4pqe.a
5fpq.a
5hf8.b
5hf9.a
5hfa.a
5hfa.b
5hq3.a
5hf5.a
5hf6.a
[1] 1f8u.a
0
0.4 1.1 1.2 1.3 1.1 1.0 1.2 1.4 0.9 1.3 2.5 1.3 1.4 1.3 0.9 2.7 2.7
[1] 2x8b.a 0.4
0
1.1 1.3 1.3 1.2 1.1 1.2 1.4 0.8 1.3 2.5 1.3 1.4 1.3 0.9 2.7 2.7
[1] 4bdt.a 1.1 1.1
0
1.0 1.1 1.1 0.7 1.1 1.2 0.8 1.1 2.6 1.1 1.2 1.1 0.9 2.6 2.6
[1] 4ey5.a 1.2 1.3 1.0
0
0.7 0.7 0.8 0.6 0.7 0.8 0.7 2.4 0.8 0.9 0.8 0.5 2.5 2.5
[1] 4ey6.b 1.3 1.3 1.1 0.7
0
0.9 0.9 0.5 0.8 0.7 0.8 2.2 0.9 1.0 0.6 0.6 2.5 2.5
[1] 4ey7.a 1.1 1.2 1.1 0.7 0.9
0
0.9 0.9 0.7 0.8 0.8 2.5 0.9 1.1 1.0 0.5 2.5 2.5
[1] 4ey8.a 1.0 1.1 0.7 0.8 0.9 0.9
0
0.9 1.0 0.8 1.0 2.5 1.0 1.1 1.0 0.7 2.5 2.5
[1] 4m0e.b 1.2 1.2 1.1 0.6 0.5 0.9 0.9
0
0.8 0.8 0.7 2.2 0.8 0.9 0.6 0.5 2.5 2.5
[1] 4m0f.a 1.4 1.4 1.2 0.7 0.8 0.7 1.0 0.8
0
0.8 0.8 2.5 0.8 1.0 1.0 0.7 2.5 2.5
[1] 4pqe.a 0.9 0.8 0.8 0.8 0.7 0.8 0.8 0.8 0.8
0
0.8 2.0 0.9 0.9 0.8 0.8 2.5 2.6
[1] 5fpq.a 1.3 1.3 1.1 0.7 0.8 0.8 1.0 0.7 0.8 0.8
0
2.3 0.8 0.9 0.8 0.7 2.5 2.5
[1] 5hf8.b 2.5 2.5 2.6 2.4 2.2 2.5 2.5 2.2 2.5 2.0 2.3
0
2.3 2.4 2.0 2.0 3.0 3.1
[1] 5hf9.a 1.3 1.3 1.1 0.8 0.9 0.9 1.0 0.8 0.8 0.9 0.8 2.3
0
0.8 0.8 0.7 2.4 2.5
[1] 5hfa.a 1.4 1.4 1.2 0.9 1.0 1.1 1.1 0.9 1.0 0.9 0.9 2.4 0.8
0
0.9 0.9 2.3 2.4
[1] 5hfa.b 1.3 1.3 1.1 0.8 0.6 1.0 1.0 0.6 1.0 0.8 0.8 2.0 0.8 0.9
0
0.6 2.4 2.4
[1] 5hq3.a 0.9 0.9 0.9 0.5 0.6 0.5 0.7 0.5 0.7 0.8 0.7 2.0 0.7 0.9 0.6
0
2.5 2.5
[2] 5hf5.a 2.7 2.7 2.6 2.5 2.5 2.5 2.5 2.5 2.5 2.5 2.5 3.0 2.4 2.3 2.4 2.5
0
0.2
[2] 5hf6.a 2.7 2.7 2.6 2.5 2.5 2.5 2.5 2.5 2.5 2.6 2.5 3.1 2.5 2.4 2.4 2.5 0.2
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

L C X E | Background Color: | Anaglyph Stereo:

loading...