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BACB_BACSU_1_235

H2HPP isomerase

Composition of the binding site

Protein chains monomer [domain annotation]
A1 (BACB_BACSU):R: Cupin 2 (152, 159, 162, 164, 168, 179, 202, 204, 216)
131, 148, 218, 222, 223
131, 148, 152, 159, 162, 164, 168, 179, 202, 204, 216, 218, 222, 223
Metals (Me):Co

Full PDB list

3h7j, 3h7y, 3h9a (redundant Pocketome entry)

Pocket contact map

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PDB.ch
   
ligand
A1 Me
M
1
4
8
I
1
5
2
M
1
5
9
H
1
6
2
H
1
6
4
Q
1
6
8
H
2
0
2
A
2
0
4
N
2
1
6
F
2
1
8
R
2
2
2
Y
2
2
3
[1]3h7j.a ppy12 . . . . . . . . . . . . Co
[1]3h9a.a ppy12 * . * . . . . . . . . . Co

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
L
1
3
1
M
1
4
8
I
1
5
2
M
1
5
9
H
1
6
2
H
1
6
4
Q
1
6
8
M
1
7
9
H
2
0
2
A
2
0
4
N
2
1
6
F
2
1
8
R
2
2
2
Y
2
2
3
[1]3h7j.a . . . . . . . . . . . . . . Co
[1]3h9a.a . * . * . . . * . . . . . . Co

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
3h7j.a:ppy
3h9a.a:ppy
[1] 3h7j.a
0.1
0.1
[1] 3h9a.a 0.1
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
3h7j.a
3h9a.a
[1] 3h7j.a
0
0
[1] 3h9a.a 0
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 0.2 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
3h7j.a
3h9a.a
[1] 3h7j.a
0
0.2
[1] 3h9a.a 0.2
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 0.1 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
3h7j.a
3h9a.a
[1] 3h7j.a
0
0.4
[1] 3h9a.a 0.4
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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