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GSTA1_MOUSE_2_222

Glutathione S-transferase A1 [GST superfamily. Alpha family]

Composition of the binding site

Protein chains homodimer [domain annotation]
A1 (GSTA1_MOUSE):D: GST N-terminal (9, 10, 12, 15, 41, 45, 53:56, 67, 68)
R: Glutathione binding (54, 55)
R: Glutathione binding (67, 68)
D: GST C-terminal (208)
215:217, 219:222
9, 10, 12, 15, 41, 45, 53:56, 67, 68, 208, 215:217, 219:222
A2 (GSTA1_MOUSE):D: GST C-terminal (101, 127, 131)101, 127, 131

Full PDB list

1ev4, 1ev9, 1f3a, 1f3b

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1 A2
Y
9
F
1
0
A
1
2
R
1
5
K
4
5
D
5
3
Q
5
4
V
5
5
P
5
6
Q
6
7
T
6
8
M
2
0
8
A
2
1
6
R
2
1
7
F
2
2
0
K
2
2
1
I
2
2
2
D
1
0
1
R
1
3
1
[1]1ev4.a gts23 . . . . . . . . . . . . . . Y . F - -
[1]1ev9.d gts23 . . . . . . . . . . . . . . - - - . .
[1]1f3a.b gsh20 . . . . . . . . . . . . . . . - - . .
[1]1f3b.a gbx43 . . . . . . . . . . . . . . . . . . .
[2]1ev9.a gts23 . . . . . . . . . . . . . . . - - - -

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
Y
9
F
1
0
A
1
2
R
1
5
L
4
1
K
4
5
D
5
3
Q
5
4
V
5
5
P
5
6
Q
6
7
T
6
8
M
2
0
8
E
2
1
5
A
2
1
6
R
2
1
7
A
2
1
9
F
2
2
0
K
2
2
1
I
2
2
2
D
1
0
1
R
1
2
7
R
1
3
1
[1]1ev4.a . . . . . . . . . . . . . . * . I Y . F - - -
[1]1ev9.d . . . . . . . . . . . . . . . . - - - - . . .
[1]1f3a.b . . . . . . . . . . . . . . . . . . - - . . .
[1]1f3b.a . . . . . . . . . . . . . . . . . . . . . . .
[2]1ev9.a . . . . . . . . . . . . . . . . I * - - - - -

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
1ev4.a:gts
1ev9.d:gts
1f3a.b:gsh
1f3b.a:gbx
1ev9.a:gts
[1] 1ev4.a
0
0.8 0.1 2.9 0.1
[1] 1ev9.d 0.2
0.1
0.1 0.6 0.3
[1] 1f3a.b 0 0.3
0
0.1 0.1
[1] 1f3b.a 0 0.4 0.1
0.1
0
[2] 1ev9.a 0 0.5 0 6.6
0
[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
1ev4.a
1ev9.d
1f3a.b
1f3b.a
1ev9.a
[1] 1ev4.a
0
.18 .15 .14 .31
[1] 1ev9.d .18
0
.03 .06 .34
[1] 1f3a.b .15 .03
0
.03 .31
[1] 1f3b.a .14 .06 .03
0
.30
[2] 1ev9.a .31 .34 .31 .30
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 1.7 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
1ev4.a
1ev9.d
1f3a.b
1f3b.a
1ev9.a
[1] 1ev4.a
0
2.4 2.4 2.3 2.2
[1] 1ev9.d 2.4
0
1.5 1.5 1.6
[1] 1f3a.b 2.4 1.5
0
0.9 2.0
[1] 1f3b.a 2.3 1.5 0.9
0
2.2
[2] 1ev9.a 2.2 1.6 2.0 2.2
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 1.5 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
1ev4.a
1ev9.d
1f3a.b
1f3b.a
1ev9.a
[1] 1ev4.a
0
2.0 2.8 3.4 2.7
[1] 1ev9.d 2.0
0
1.7 1.7 1.5
[1] 1f3a.b 2.8 1.7
0
1.5 2.8
[1] 1f3b.a 3.4 1.7 1.5
0
3.5
[2] 1ev9.a 2.7 1.5 2.8 3.5
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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