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ATOB_ECOLI_1_393

Acetyl-CoA acetyltransferase [Thiolase family]

Composition of the binding site

Protein chains homodimer
A1 (ATOB_ECOLI):88, 149, 157, 158, 221, 224, 229, 232, 235, 236, 244, 245, 248:250, 289, 319, 320, 349, 351, 37988, 149, 157, 158, 221, 224, 229, 232, 235, 236, 244, 245, 248:250, 289, 319, 320, 349, 351, 379
A2 (ATOB_ECOLI):134134

Full PDB list

4wys, 5f0v, 5f38 (redundant Pocketome entry)

Pocket contact map

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PDB.ch
   
ligand
A1 A2
C
8
8
L
1
4
9
H
1
5
7
M
1
5
8
K
2
2
1
S
2
2
4
L
2
2
9
L
2
3
2
A
2
3
5
F
2
3
6
A
2
4
4
G
2
4
5
S
2
4
8
G
2
4
9
M
2
8
9
A
3
1
9
F
3
2
0
H
3
4
9
R
1
3
4
[1]5f0v.a none . . . . . . . . . . . . . . . . . . .
[1]5f38.a none * . . . . . . . . . . . . . . . . . .
[1]5f38.b coz48 * . . . . . . . . . . . . . . . . . .
[1]5f38.c 5ug26 * . . . . . . . . . . . . . . . . . .

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 A2
C
8
8
L
1
4
9
H
1
5
7
M
1
5
8
K
2
2
1
S
2
2
4
L
2
2
9
L
2
3
2
A
2
3
5
F
2
3
6
A
2
4
4
G
2
4
5
S
2
4
8
G
2
4
9
I
2
5
0
M
2
8
9
A
3
1
9
F
3
2
0
H
3
4
9
I
3
5
1
C
3
7
9
R
1
3
4
[1]5f0v.a . . . . . . . . . . . . . . . . . . . . . .
[1]5f38.a * . . . . . . . . . . . . . . . . . . . . .
[1]5f38.b * . . . . . . . . . . . . . . . . . . . . .
[1]5f38.c * . . . . . . . . . . . . . . . . . . . . .

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
5f0v.a is apo
5f38.a is apo
5f38.b:coz
5f38.c:5ug
[1] 5f0v.a
-
- 0.3 0.1
[1] 5f38.a -
-
0 0
[1] 5f38.b - -
0.1
0
[1] 5f38.c - - 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
5f0v.a
5f38.a
5f38.b
5f38.c
[1] 5f0v.a
0
.02 .02 .02
[1] 5f38.a .02
0
0 0
[1] 5f38.b .02 0
0
0
[1] 5f38.c .02 0 0
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 0.3 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
5f0v.a
5f38.a
5f38.b
5f38.c
[1] 5f0v.a
0
0.3 0.4 0.4
[1] 5f38.a 0.3
0
0.4 0.4
[1] 5f38.b 0.4 0.4
0
0.2
[1] 5f38.c 0.4 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
5f0v.a
5f38.a
5f38.b
5f38.c
[1] 5f0v.a
0
0.3 0.7 0.6
[1] 5f38.a 0.3
0
0.3 0.4
[1] 5f38.b 0.7 0.3
0
0.2
[1] 5f38.c 0.6 0.4 0.2
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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