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CACP_MOUSE_30_625

Carnitine O-acetyltransferase [Carnitine/choline acetyltransferase family]

Composition of the binding site

Protein chains monomer
A1 (CACP_MOUSE):102, 107, 120, 122, 341, 343, 347, 348, 452, 454, 465, 552:554, 556, 564, 566, 569, 577102, 107, 120, 122, 341, 343, 347, 348, 452, 454, 465, 552:554, 556, 564, 566, 569, 577
Cofactors (cF):coa

Full PDB list

1ndb, 1ndf, 1ndi, 1t7n, 1t7o, 1t7q, 2h3p, 2h3u, 2h3w (redundant Pocketome entry)

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1 cF
W
1
0
2
Y
1
0
7
P
1
2
0
V
1
2
2
Y
3
4
1
H
3
4
3
E
3
4
7
G
3
4
8
Y
4
5
2
S
4
5
4
T
4
6
5
S
5
5
2
S
5
5
4
V
5
5
6
F
5
6
6
V
5
6
9
C
5
7
7
[1]1ndb.a none . . . . . . . . . . . . . . . . .
[1]1ndi.a none . . . . . . . . . . . . . . . . . coa
[1]1t7n.a none . . . . . . . . . . . . . . . . .
[1]1t7o.a 15211 . . . . . . . . . . . . . . . . .
[1]2h3p.a 15211 . . . . . . . . . . . . . . . . . coa
[1]2h3w.a hc518 . . . . . . . . . . . . A . . . . coa

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
W
1
0
2
Y
1
0
7
P
1
2
0
V
1
2
2
Y
3
4
1
H
3
4
3
E
3
4
7
G
3
4
8
Y
4
5
2
S
4
5
4
T
4
6
5
S
5
5
2
T
5
5
3
S
5
5
4
V
5
5
6
M
5
6
4
F
5
6
6
V
5
6
9
C
5
7
7
[1]1ndb.a . . . . . . . . . . . . . . . mse . . .
[1]1ndi.a . . . . . . . . . . . . . . . * . . . coa
[1]1t7n.a . . . . . . . . . . . . . . . G . . .
[1]1t7o.a . . . . . . . . . . . . . . . G . . .
[1]2h3p.a . . . . . . . . . . . . . . . * . . . coa
[1]2h3w.a . . . . . . . . . . . . . A . G . . . coa

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
1ndb.a is apo
1ndi.a is apo
1t7n.a is apo
1t7o.a:152
2h3p.a:152
2h3w.a:hc5
[1] 1ndb.a
-
- - 0.1 0 1.6
[1] 1ndi.a -
-
- 0.5 0.6 2.0
[1] 1t7n.a - -
-
0 0.1 0.6
[1] 1t7o.a - - -
0.1
0.2 0.3
[1] 2h3p.a - - - 0
0
0.9
[1] 2h3w.a - - - 0 0
0
[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
1ndb.a
1ndi.a
1t7n.a
1t7o.a
2h3p.a
2h3w.a
[1] 1ndb.a
0
.05 .12 .09 .05 .09
[1] 1ndi.a .05
0
.14 .11 .06 .11
[1] 1t7n.a .12 .14
0
.03 .08 .04
[1] 1t7o.a .09 .11 .03
0
.06 .02
[1] 2h3p.a .05 .06 .08 .06
0
.05
[1] 2h3w.a .09 .11 .04 .02 .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
1ndb.a
1ndi.a
1t7n.a
1t7o.a
2h3p.a
2h3w.a
[1] 1ndb.a
0
0.3 0.7 0.6 0.2 0.3
[1] 1ndi.a 0.3
0
0.8 0.7 0.3 0.4
[1] 1t7n.a 0.7 0.8
0
0.3 0.7 0.5
[1] 1t7o.a 0.6 0.7 0.3
0
0.6 0.4
[1] 2h3p.a 0.2 0.3 0.7 0.6
0
0.2
[1] 2h3w.a 0.3 0.4 0.5 0.4 0.2
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
1ndb.a
1ndi.a
1t7n.a
1t7o.a
2h3p.a
2h3w.a
[1] 1ndb.a
0
0.5 0.7 0.6 0.5 0.5
[1] 1ndi.a 0.5
0
0.9 0.8 0.4 0.6
[1] 1t7n.a 0.7 0.9
0
0.4 0.8 0.7
[1] 1t7o.a 0.6 0.8 0.4
0
0.7 0.5
[1] 2h3p.a 0.5 0.4 0.8 0.7
0
0.5
[1] 2h3w.a 0.5 0.6 0.7 0.5 0.5
0
[Binding site full-atom RMSD matrix]







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[ENTRY 2D visualization]

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