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YQJG_ECOLI_1_328

Glutathionyl-hydroquinone reductase YqjG [GST superfamily. Xi-class GSH transferase family]

Composition of the binding site

Protein chains monomer [domain annotation]
A1 (YQJG_ECOLI):R: Glutathione binding (130:133)
R: Glutathione binding (148, 149)
D: GST C-terminal (195, 199)
63:65, 91, 96, 134, 147
63:65, 91, 96, 130:134, 147:149, 195, 199

Full PDB list

3r3e, 4g0i, 4g0k, 4g0l (redundant Pocketome entry)

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1
C
6
3
W
6
5
M
9
1
W
9
6
R
1
3
0
T
1
3
2
V
1
3
3
P
1
3
4
N
1
4
7
E
1
4
8
S
1
4
9
Y
1
9
5
F
1
9
9
[1]3r3e.a gsh20 . . . . . . . . . . . . .
[1]4g0i.b none . . . . . . . . . . . . .
[1]4g0k.a 0vs33 . . . . . . . . . . . . .

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
C
6
3
P
6
4
W
6
5
M
9
1
W
9
6
R
1
3
0
V
1
3
1
T
1
3
2
V
1
3
3
P
1
3
4
N
1
4
7
E
1
4
8
S
1
4
9
Y
1
9
5
F
1
9
9
[1]3r3e.a . . . . . . . . . . . . . . .
[1]4g0i.b . . * . . . . . . . . . . . .
[1]4g0k.a . . . . . . . . . . . . . . .

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
3r3e.a:gsh
4g0i.b is apo
4g0k.a:0vs
[1] 3r3e.a
0.1
- 0.5
[1] 4g0i.b 2.5
-
2.3
[1] 4g0k.a 0 -
0.2
[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
3r3e.a
4g0i.b
4g0k.a
[1] 3r3e.a
0
.20 .04
[1] 4g0i.b .20
0
.17
[1] 4g0k.a .04 .17
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 0.9 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
3r3e.a
4g0i.b
4g0k.a
[1] 3r3e.a
0
0.8 0.3
[1] 4g0i.b 0.8
0
0.7
[1] 4g0k.a 0.3 0.7
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 0.3 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
3r3e.a
4g0i.b
4g0k.a
[1] 3r3e.a
0
1.2 0.9
[1] 4g0i.b 1.2
0
1.2
[1] 4g0k.a 0.9 1.2
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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