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3HAO_CUPMC_1_172

3-hydroxyanthranilate 3,4-dioxygenase [3-HAO family]

Composition of the binding site

Protein chains monomer
A1 (3HAO_CUPMC):25, 27, 41, 47, 51, 57, 59, 95, 97, 99, 108, 110, 142, 14625, 27, 41, 47, 51, 57, 59, 95, 97, 99, 108, 110, 142, 146
Metals (Me):Fe

Full PDB list

1yfu, 1yfw, 1yfx, 1yfy, 4hsj, 4hsl, 4hvo, 4hvq, 4hvr, 4i3p, 4l2n, 4r52, 4wzc (redundant Pocketome entry)

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1 Me
V
2
5
N
2
7
V
4
1
R
4
7
H
5
1
E
5
7
F
5
9
H
9
5
P
9
7
R
9
9
V
1
0
8
E
1
1
0
I
1
4
2
L
1
4
6
[1]1yfw.a 4aa12 . . . . . . . . . . . . . . Fe
[1]1yfy.a 3ha11 . . . . . . . . . . . . . . Fe
[1]4hsj.a 6pc9 . . . . . . . . . . . . . . Fe
[1]4hsl.a 3ha11 . . . . . . . . . . . A . . Fe
[1]4hvr.a sal10 . . . . . . . . . . . . . . Fe
[1]4i3p.a 1cw11 . . . . . . . . . . . . . . Fe
[1]4r52.a none . . . . . . . . . . . . . . Fe
[1]4wzc.a 1uc13 . . . . . . . . . . . . A . Fe

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 Me
V
2
5
N
2
7
V
4
1
R
4
7
H
5
1
E
5
7
F
5
9
H
9
5
P
9
7
R
9
9
V
1
0
8
E
1
1
0
I
1
4
2
L
1
4
6
[1]1yfw.a . . . . . . . . . . . . . . Fe
[1]1yfy.a . . . . . . . . . . . . . . Fe
[1]4hsj.a . . . . . . . . . . . . . . Fe
[1]4hsl.a . . . . . . . . . . . A . . Fe
[1]4hvr.a . . . . . . . . . . . . . . Fe
[1]4i3p.a . . . . . . . . . . . . . . Fe
[1]4r52.a . . . . . . . . . . . . . . Fe
[1]4wzc.a . . . . . . . . . . . . A . Fe

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
1yfw.a:4aa
1yfy.a:3ha
4hsj.a:6pc
4hsl.a:3ha
4hvr.a:sal
4i3p.a:1cw
4r52.a is apo
4wzc.a:1uc
[1] 1yfw.a
0.1
0.1 0.4 0.1 0.7 0.4 - 0.3
[1] 1yfy.a 0.2
0.1
0.6 0.1 0.6 0.3 - 0.6
[1] 4hsj.a 0 0
0.1
0 0.5 0.3 - 0.4
[1] 4hsl.a 0.3 0.2 0.5
0
0.2 0.3 - 0.4
[1] 4hvr.a 0.2 0 0.3 0.1
0
0.4 - 0.6
[1] 4i3p.a 0 0 0.2 0 0.2
0
- 0.1
[1] 4r52.a 0 0 0.4 0 0.3 0.1
-
0.3
[1] 4wzc.a 0 0 0.3 0 0.5 0.2 -
0.1
[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
1yfw.a
1yfy.a
4hsj.a
4hsl.a
4hvr.a
4i3p.a
4r52.a
4wzc.a
[1] 1yfw.a
0
.03 .05 .06 .10 .09 .06 .06
[1] 1yfy.a .03
0
.05 .06 .10 .09 .06 .06
[1] 4hsj.a .05 .05
0
.10 .05 .04 .04 .03
[1] 4hsl.a .06 .06 .10
0
.11 .09 .06 .10
[1] 4hvr.a .10 .10 .05 .11
0
.04 .06 .06
[1] 4i3p.a .09 .09 .04 .09 .04
0
.03 .02
[1] 4r52.a .06 .06 .04 .06 .06 .03
0
.05
[1] 4wzc.a .06 .06 .03 .10 .06 .02 .05
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 0.6 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
1yfw.a
1yfy.a
4hsj.a
4hsl.a
4hvr.a
4i3p.a
4r52.a
4wzc.a
[1] 1yfw.a
0
0.5 2.0 0.2 2.0 2.0 2.0 2.0
[1] 1yfy.a 0.5
0
2.0 0.5 2.0 2.0 2.0 2.0
[1] 4hsj.a 2.0 2.0
0
2.1 0.3 0.1 0.2 0.2
[1] 4hsl.a 0.2 0.5 2.1
0
2.1 2.1 2.0 2.0
[1] 4hvr.a 2.0 2.0 0.3 2.1
0
0.3 0.3 0.3
[1] 4i3p.a 2.0 2.0 0.1 2.1 0.3
0
0.2 0.2
[1] 4r52.a 2.0 2.0 0.2 2.0 0.3 0.2
0
0.2
[1] 4wzc.a 2.0 2.0 0.2 2.0 0.3 0.2 0.2
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 0.5 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
1yfw.a
1yfy.a
4hsj.a
4hsl.a
4hvr.a
4i3p.a
4r52.a
4wzc.a
[1] 1yfw.a
0
0.6 2.2 0.3 2.3 2.2 2.2 2.1
[1] 1yfy.a 0.6
0
2.2 0.7 2.3 2.2 2.2 2.1
[1] 4hsj.a 2.2 2.2
0
2.3 0.6 0.4 0.5 0.2
[1] 4hsl.a 0.3 0.7 2.3
0
2.3 2.3 2.2 2.2
[1] 4hvr.a 2.3 2.3 0.6 2.3
0
0.5 0.6 0.5
[1] 4i3p.a 2.2 2.2 0.4 2.3 0.5
0
0.3 0.4
[1] 4r52.a 2.2 2.2 0.5 2.2 0.6 0.3
0
0.4
[1] 4wzc.a 2.1 2.1 0.2 2.2 0.5 0.4 0.4
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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