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GSTT1_HUMAN_1_240

Glutathione S-transferase theta-1 [GST superfamily. Theta family]

Composition of the binding site

Protein chains monomer [domain annotation]
A1 (GSTT1_HUMAN):D: GST N-terminal (11, 13, 35, 36, 40, 41, 52:55, 66, 67)
R: Glutathione binding (53, 54)
R: Glutathione binding (66, 67)
D: GST C-terminal (115, 123)
231, 234, 235, 238
11, 13, 35, 36, 40, 41, 52:55, 66, 67, 115, 123, 231, 234, 235, 238

Full PDB list

2c3n, 2c3q, 2c3t

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1
S
1
1
P
1
3
L
3
5
I
3
6
H
4
0
K
5
3
V
5
4
P
5
5
E
6
6
S
6
7
W
1
1
5
F
1
2
3
L
2
3
1
W
2
3
4
V
2
3
5
M
2
3
8
[1]2c3q.b gtx26 . . . . . . . . . . . . . R . .
[1]2c3t.b none . . . . . . . . . . . . . R . .
[2]2c3n.a none . . . . . . . . . . . . . . . .

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
S
1
1
P
1
3
L
3
5
I
3
6
H
4
0
L
4
1
K
5
2
K
5
3
V
5
4
P
5
5
E
6
6
S
6
7
W
1
1
5
F
1
2
3
L
2
3
1
W
2
3
4
V
2
3
5
M
2
3
8
[1]2c3q.b . . . . . . . . . . . . . . . R . .
[1]2c3t.b . . . . . . . . . . . . . . . R . .
[2]2c3n.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
2c3q.b:gtx
2c3t.b is apo
2c3n.a is apo
[1] 2c3q.b
0
- -
[1] 2c3t.b 0.2
-
-
[2] 2c3n.a 5.6 -
-
[Pocket-ligand steric clashes matrix]

Pocket clash dissimilarity (2 clusters)

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
2c3q.b
2c3t.b
2c3n.a
[1] 2c3q.b
0
.01 .31
[1] 2c3t.b .01
0
.30
[2] 2c3n.a .31 .30
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
2c3q.b
2c3t.b
2c3n.a
[1] 2c3q.b
0
0.4 0.7
[1] 2c3t.b 0.4
0
0.5
[2] 2c3n.a 0.7 0.5
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
2c3q.b
2c3t.b
2c3n.a
[1] 2c3q.b
0
0.8 1.0
[1] 2c3t.b 0.8
0
0.9
[2] 2c3n.a 1.0 0.9
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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