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CAT3_ECOLX_1_213

Chloramphenicol acetyltransferase 3 [Chloramphenicol acetyltransferase family]

Composition of the binding site

Protein chains homodimer
A1 (CAT3_ECOLX):86, 88, 97, 99, 101, 128, 129, 133:135, 140, 142, 154, 156, 162, 16686, 88, 97, 99, 101, 128, 129, 133:135, 140, 142, 154, 156, 162, 166
A2 (CAT3_ECOLX):19, 20, 24, 26, 18919, 20, 24, 26, 189

Full PDB list

1cia, 1cla, 1qca, 2cla, 3cla, 4cla

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1 A2
Q
8
6
T
8
8
F
9
7
A
9
9
S
1
0
1
L
1
2
8
F
1
2
9
N
1
4
0
S
1
4
2
L
1
5
4
V
1
5
6
Y
1
6
2
I
1
6
6
F
1
9
Y
2
0
L
2
4
C
2
6
H
1
8
9
[1]1cia.a none . . . . . . . . . . . . . . . . . Q
[1]1cla.a clm20 . . . . . . . . A . . . . . . . . .
[1]1qca.a fua37 C . . . . . . F . . . F V . . . . .
[1]2cla.a none . . . . . . . . . . . . . . . . . .
[1]3cla.a clm20 . . . . . . . . . . . . . . . . . .
[1]4cla.a clm20 . . . . . . . . . F . . . . . . . .

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 A2
Q
8
6
T
8
8
F
9
7
A
9
9
S
1
0
1
L
1
2
8
F
1
2
9
V
1
3
3
T
1
3
4
P
1
3
5
N
1
4
0
S
1
4
2
L
1
5
4
V
1
5
6
Y
1
6
2
I
1
6
6
F
1
9
Y
2
0
L
2
4
C
2
6
H
1
8
9
[1]1cia.a . . . . . . . . * . . . . . . . . . . . Q
[1]1cla.a . . . . . . . . * . . A . . . . . . . . .
[1]1qca.a C . . . . . . - - . F . . . F V . . . . .
[1]2cla.a . . . . . . . . . . . . . . . . . . . . .
[1]3cla.a . . . . . . . . * . . . . . . . . . . . .
[1]4cla.a . . . . . . . . * . . . F . . . . . . . .

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
1cia.a is apo
1cla.a:clm
1qca.a:fua
2cla.a is apo
3cla.a:clm
4cla.a:clm
[1] 1cia.a
-
0 3.2 - 0 0.1
[1] 1cla.a -
0
3.3 - 0 0.1
[1] 1qca.a - 0.1
0.2
- 0.1 0.1
[1] 2cla.a - 0.1 1.4
-
0.1 0.1
[1] 3cla.a - 0 3.5 -
0
0
[1] 4cla.a - 0.1 3.7 - 0.1
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
1cia.a
1cla.a
1qca.a
2cla.a
3cla.a
4cla.a
[1] 1cia.a
0
.01 .16 .10 .03 .03
[1] 1cla.a .01
0
.16 .11 .01 .02
[1] 1qca.a .16 .16
0
.08 .16 .17
[1] 2cla.a .10 .11 .08
0
.11 .12
[1] 3cla.a .03 .01 .16 .11
0
.03
[1] 4cla.a .03 .02 .17 .12 .03
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 0.8 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
1cia.a
1cla.a
1qca.a
2cla.a
3cla.a
4cla.a
[1] 1cia.a
0
0.2 0.5 0.3 0.2 0.2
[1] 1cla.a 0.2
0
0.5 0.3 0.1 0.2
[1] 1qca.a 0.5 0.5
0
0.5 0.5 0.5
[1] 2cla.a 0.3 0.3 0.5
0
0.3 0.3
[1] 3cla.a 0.2 0.1 0.5 0.3
0
0.1
[1] 4cla.a 0.2 0.2 0.5 0.3 0.1
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 0.2 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
1cia.a
1cla.a
1qca.a
2cla.a
3cla.a
4cla.a
[1] 1cia.a
0
0.7 0.8 1.1 0.7 0.7
[1] 1cla.a 0.7
0
1.1 1.1 0.2 0.3
[1] 1qca.a 0.8 1.1
0
1.4 1.0 1.0
[1] 2cla.a 1.1 1.1 1.4
0
1.0 1.0
[1] 3cla.a 0.7 0.2 1.0 1.0
0
0.1
[1] 4cla.a 0.7 0.3 1.0 1.0 0.1
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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