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GSTA1_HUMAN_1_222

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

Composition of the binding site

Protein chains homodimer [domain annotation]
A1 (GSTA1_HUMAN):D: GST N-terminal (9, 10, 12:15, 45, 54:56, 67, 68)
R: Glutathione binding (54, 55)
R: Glutathione binding (67, 68)
D: GST C-terminal (106:111)
208, 212, 213, 216, 217, 220:222
9, 10, 12:15, 45, 54:56, 67, 68, 106:111, 208, 212, 213, 216, 217, 220:222
A2 (GSTA1_HUMAN):D: GST C-terminal (101, 131)101, 131

Full PDB list

1gsd, 1gse, 1gsf, 1guh, 1k3l, 1k3o, 1k3y, 1pkw, 1pkz, 1pl1, 1pl2, 1usb, 1xwg, 1ydk, 2r3x, 2r6k, 3i69, 3i6a, 3ik9, 3ktl, 3l0h, 3q74, 3u6v, 3zfb, 3zfl, 4hj2, 5jcu (redundant Pocketome entry); 1ags (unprocessed)

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1 A2
Y
9
F
1
0
R
1
3
G
1
4
R
1
5
R
4
5
Q
5
4
V
5
5
P
5
6
Q
6
7
T
6
8
I
1
0
6
L
1
0
7
L
1
0
8
P
1
1
0
V
1
1
1
M
2
0
8
S
2
1
2
L
2
1
3
A
2
1
6
F
2
2
0
F
2
2
2
D
1
0
1
R
1
3
1
[1]1gse.a gsh.eaa39 . . . . K . . . . . . . . . . . . . . . . . . .
[1]1gsf.a eaa19 . . . . . . . . . . . . . . . . . . . . . . . .
[1]1guh.a gsb27 . . . . . . . . . . . . . . . . . . . . . . . .
[1]1k3y.a gtx26 . . . . . . . . . . . . . . . . . . . . . . . .
[1]1pkw.a gsh20 . . . . . . . . . . . . . . . . . . . . . . . .
[1]1pkz.b none . . . . . . . . . . . . . . . . . . . . - - . .
[1]1pl1.a aby26 . . . . . . . . . . . . . . . . . . . . . . . .
[1]1pl2.a aby26 . . . . . . . . . . E . . . . . . . . . . . . .
[1]1usb.a gsh20 . . . . . . . . . . . . . . . . . . . H . - . .
[1]1xwg.b none . . . . . . . . . . E . . . . . . . . . . . . .
[1]2r3x.a gtx26 . . . . L . . . . . . . . . . . . . . . . . . .
[1]4hj2.a lz638 . . . . . . . . . . . . . . . . . . . . . - . .
[1]5jcu.a gvx31 . . . . . . . . . . . . . . . . . . . . . . . .
[2]3i69.a none . . . . . . . . . . . . I M . F P Y V V . - . .
[2]3i6a.b gsh20 . . . . . . . . . . . . I M . F P Y V V . P . .
[2]3i6a.d gsh20 . . . . . . . . . . . . I M . F P Y V V . - . .
[2]3ik9.a bob31 . . . . . . . . . . . . I M . F P Y V V . - . .
[2]3ik9.b bob31 . . . . . . . . . . . . I M . F P Y V V . P . .

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
3
G
1
4
R
1
5
R
4
5
Q
5
4
V
5
5
P
5
6
Q
6
7
T
6
8
I
1
0
6
L
1
0
7
L
1
0
8
L
1
0
9
P
1
1
0
V
1
1
1
M
2
0
8
S
2
1
2
L
2
1
3
A
2
1
6
R
2
1
7
F
2
2
0
R
2
2
1
F
2
2
2
D
1
0
1
R
1
3
1
[1]1gse.a . . . . . K . . . . . . . . . . . . . . . . . . * * . .
[1]1gsf.a . . . . . . . . . . . . . . . . . . . . . . . . * * . .
[1]1guh.a . * . . . . . . . . . . . . . . . . . . . . . . . * . .
[1]1k3y.a . * . . . . . . . . . . . . . . . . * . . . . . . * . .
[1]1pkw.a . * . . . . . . . . . . . . . . . . . . . . . . . * . .
[1]1pkz.b . . . . . . . . . . . . . . . . . . . . . . . - - - . .
[1]1pl1.a . * . . . . . . . . . . . . . . . . * . . . . . . * . .
[1]1pl2.a . * . . . . . . . . . E . . . . . . * . . . . . . * . .
[1]1usb.a . . . . . . . . . . . . . . . . . . * . . H . . . - . .
[1]1xwg.b . . . . . . . . . . . E . . . . . . * . . . . . . * . .
[1]2r3x.a . * . . . L . . . . . . . . . . . . * . . . . . . * . .
[1]4hj2.a . * . . . . . . . . . . . . . . . * * . . . . . - - . .
[1]5jcu.a . * . . . . . . . . . . . . . . . . * . . . . . . * . .
[2]3i69.a . . G . . . . . . . . . . I M . . F P Y V V Y * - - . .
[2]3i6a.b . . G . . . . . . . . . . I M . * F P Y V V Y . . P . .
[2]3i6a.d . . G . . . . . . . . . . I M . * F P Y V V Y . - - . .
[2]3ik9.a . . G . . . . . . . . . . I M . * F P Y V V Y . - - . .
[2]3ik9.b . . G . . . . . . . . . . I M . * F P Y V V Y . . P . .

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
1gse.a:gsh.eaa
1gsf.a:eaa
1guh.a:gsb
1k3y.a:gtx
1pkw.a:gsh
1pkz.b is apo
1pl1.a:aby
1pl2.a:aby
1usb.a:gsh
1xwg.b is apo
2r3x.a:gtx
4hj2.a:lz6
5jcu.a:gvx
3i69.a is apo
3i6a.b:gsh
3i6a.d:gsh
3ik9.a:bob
3ik9.b:bob
[1] 1gse.a
0.1
0.7 0.3 0.6 0 - 0.1 0.1 0 - 0.5 1.1 0.7 - 0 0 3.3 4.4
[1] 1gsf.a 0.8
0
0.1 0 0 - 0.1 0 0.1 - 0 1.0 0.2 - 0.1 0.1 2.8 4.9
[1] 1guh.a 1.5 2.5
0
0.3 0 - 0 0 0.1 - 0.2 0.9 0.6 - 0.1 0.1 2.3 4.2
[1] 1k3y.a 1.7 2.7 0
0
0 - 0.1 0 0.1 - 0 0.9 0.6 - 0.1 0 2.1 4.8
[1] 1pkw.a 1.4 2.0 0.1 0
0
- 0 0 0 - 0.1 0.6 0.4 - 0.2 0.1 1.6 2.9
[1] 1pkz.b 0.2 0.4 0.2 0.1 0.1
-
0.2 0.2 0.1 - 0.2 0.5 0.5 - 0.4 0.3 0.9 0.4
[1] 1pl1.a 1.5 2.1 0 0 0 -
0
0 0 - 0 0.7 0.3 - 0.1 0 2.3 4.4
[1] 1pl2.a 1.4 2.0 0 0.1 0 - 0
0
0 - 0.1 0.6 0.5 - 0.1 0 2.3 4.2
[1] 1usb.a 0.7 0.7 0 0 0 - 0 0
0
- 0 0.1 0.1 - 0 0 0.4 0.5
[1] 1xwg.b 1.1 0.8 0.4 0.4 0.5 - 0.3 0.3 0.3
-
0.3 0.9 0.6 - 0.5 0.5 2.3 4.3
[1] 2r3x.a 1.6 2.5 0.1 0.1 0.1 - 0 0 0.1 -
0
0.8 0.4 - 0 0 2.2 4.2
[1] 4hj2.a 1.3 2.2 0 0.3 0 - 0.1 0 0.1 - 0.1
0.3
0.7 - 0 0 0.4 0.4
[1] 5jcu.a 1.5 2.1 0 0 0 - 0 0 0 - 0 0.4
0.1
- 0.1 0 2.3 4.5
[2] 3i69.a 3.4 4.9 1.1 2.2 0.3 - 2.2 1.9 0.7 - 2.2 4.6 3.8
-
0.7 0.5 2.7 2.7
[2] 3i6a.b 2.5 3.2 0.8 1.5 0.3 - 1.3 1.1 0.2 - 1.5 1.7 2.2 -
0
0.1 0.5 0.2
[2] 3i6a.d 2.0 2.7 0.8 1.7 0.2 - 1.1 1.1 0.3 - 1.3 1.5 2.4 - 0.1
0.1
0.5 0.3
[2] 3ik9.a 2.7 4.6 0.8 2.2 0 - 1.1 1.2 0.1 - 2.2 2.1 2.6 - 0 0
0.2
0.5
[2] 3ik9.b 3.4 3.3 1.3 1.7 0.2 - 1.4 1.4 0.4 - 1.7 1.9 2.5 - 0 0.1 0.5
0.3
[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
1gse.a
1gsf.a
1guh.a
1k3y.a
1pkw.a
1pkz.b
1pl1.a
1pl2.a
1usb.a
1xwg.b
2r3x.a
4hj2.a
5jcu.a
3i69.a
3i6a.b
3i6a.d
3ik9.a
3ik9.b
[1] 1gse.a
0
.09 .15 .19 .16 .17 .16 .16 .19 .13 .17 .23 .17 .42 .31 .31 .35 .34
[1] 1gsf.a .09
0
.14 .15 .15 .22 .11 .12 .20 .12 .12 .24 .12 .48 .34 .32 .39 .36
[1] 1guh.a .15 .14
0
.06 .09 .24 .07 .04 .23 .11 .07 .18 .07 .42 .31 .31 .35 .36
[1] 1k3y.a .19 .15 .06
0
.09 .26 .04 .06 .23 .13 .04 .21 .04 .45 .34 .34 .38 .40
[1] 1pkw.a .16 .15 .09 .09
0
.18 .10 .09 .16 .12 .09 .13 .10 .40 .28 .28 .33 .33
[1] 1pkz.b .17 .22 .24 .26 .18
0
.23 .24 .05 .20 .24 .10 .24 .31 .21 .20 .24 .23
[1] 1pl1.a .16 .11 .07 .04 .10 .23
0
.03 .21 .10 .04 .18 .02 .43 .32 .31 .36 .38
[1] 1pl2.a .16 .12 .04 .06 .09 .24 .03
0
.21 .10 .03 .18 .03 .43 .32 .31 .36 .37
[1] 1usb.a .19 .20 .23 .23 .16 .05 .21 .21
0
.17 .21 .08 .22 .31 .18 .17 .22 .21
[1] 1xwg.b .13 .12 .11 .13 .12 .20 .10 .10 .17
0
.11 .22 .11 .42 .32 .31 .37 .33
[1] 2r3x.a .17 .12 .07 .04 .09 .24 .04 .03 .21 .11
0
.19 .04 .42 .31 .31 .36 .37
[1] 4hj2.a .23 .24 .18 .21 .13 .10 .18 .18 .08 .22 .19
0
.20 .27 .16 .16 .20 .21
[1] 5jcu.a .17 .12 .07 .04 .10 .24 .02 .03 .22 .11 .04 .20
0
.46 .34 .33 .38 .39
[2] 3i69.a .42 .48 .42 .45 .40 .31 .43 .43 .31 .42 .42 .27 .46
0
.19 .23 .15 .21
[2] 3i6a.b .31 .34 .31 .34 .28 .21 .32 .32 .18 .32 .31 .16 .34 .19
0
.05 .06 .07
[2] 3i6a.d .31 .32 .31 .34 .28 .20 .31 .31 .17 .31 .31 .16 .33 .23 .05
0
.10 .09
[2] 3ik9.a .35 .39 .35 .38 .33 .24 .36 .36 .22 .37 .36 .20 .38 .15 .06 .10
0
.10
[2] 3ik9.b .34 .36 .36 .40 .33 .23 .38 .37 .21 .33 .37 .21 .39 .21 .07 .09 .10
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 1.3 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
1gse.a
1gsf.a
1guh.a
1k3y.a
1pkw.a
1pkz.b
1pl1.a
1pl2.a
1usb.a
1xwg.b
2r3x.a
4hj2.a
5jcu.a
3i69.a
3i6a.b
3i6a.d
3ik9.a
3ik9.b
[1] 1gse.a
0
0.6 0.9 1.0 1.2 0.9 1.0 1.0 1.6 1.2 1.0 0.8 0.9 0.9 2.7 1.3 1.2 2.7
[1] 1gsf.a 0.6
0
0.7 0.9 1.0 0.9 0.8 0.8 1.3 1.0 0.9 0.6 0.8 0.8 2.5 1.3 1.2 2.6
[1] 1guh.a 0.9 0.7
0
0.5 0.6 0.9 0.5 0.5 1.4 0.6 0.5 0.5 0.4 0.6 2.1 1.0 1.0 2.1
[1] 1k3y.a 1.0 0.9 0.5
0
0.4 0.9 0.2 0.2 1.4 0.5 0.4 0.5 0.3 0.7 2.1 1.1 1.1 2.1
[1] 1pkw.a 1.2 1.0 0.6 0.4
0
0.8 0.3 0.3 1.2 0.4 0.5 0.6 0.5 0.8 1.9 1.1 1.1 2.0
[1] 1pkz.b 0.9 0.9 0.9 0.9 0.8
0
0.9 0.9 0.6 0.8 1.0 0.9 0.9 0.9 1.3 1.2 1.2 1.4
[1] 1pl1.a 1.0 0.8 0.5 0.2 0.3 0.9
0
0.1 1.3 0.5 0.4 0.5 0.3 0.7 2.0 1.1 1.1 2.1
[1] 1pl2.a 1.0 0.8 0.5 0.2 0.3 0.9 0.1
0
1.3 0.5 0.4 0.5 0.3 0.7 2.1 1.1 1.1 2.1
[1] 1usb.a 1.6 1.3 1.4 1.4 1.2 0.6 1.3 1.3
0
1.1 1.4 1.3 1.4 1.4 1.4 1.4 1.6 1.6
[1] 1xwg.b 1.2 1.0 0.6 0.5 0.4 0.8 0.5 0.5 1.1
0
0.5 0.5 0.5 0.7 1.8 1.1 1.1 1.9
[1] 2r3x.a 1.0 0.9 0.5 0.4 0.5 1.0 0.4 0.4 1.4 0.5
0
0.6 0.4 0.8 2.0 1.2 1.1 2.1
[1] 4hj2.a 0.8 0.6 0.5 0.5 0.6 0.9 0.5 0.5 1.3 0.5 0.6
0
0.5 0.6 0.8 0.9 0.9 1.0
[1] 5jcu.a 0.9 0.8 0.4 0.3 0.5 0.9 0.3 0.3 1.4 0.5 0.4 0.5
0
0.6 2.0 1.1 1.1 2.1
[2] 3i69.a 0.9 0.8 0.6 0.7 0.8 0.9 0.7 0.7 1.4 0.7 0.8 0.6 0.6
0
0.8 0.8 0.8 0.9
[2] 3i6a.b 2.7 2.5 2.1 2.1 1.9 1.3 2.0 2.1 1.4 1.8 2.0 0.8 2.0 0.8
0
0.3 0.6 0.4
[2] 3i6a.d 1.3 1.3 1.0 1.1 1.1 1.2 1.1 1.1 1.4 1.1 1.2 0.9 1.1 0.8 0.3
0
0.6 0.5
[2] 3ik9.a 1.2 1.2 1.0 1.1 1.1 1.2 1.1 1.1 1.6 1.1 1.1 0.9 1.1 0.8 0.6 0.6
0
0.6
[2] 3ik9.b 2.7 2.6 2.1 2.1 2.0 1.4 2.1 2.1 1.6 1.9 2.1 1.0 2.1 0.9 0.4 0.5 0.6
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 0.9 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
1gse.a
1gsf.a
1guh.a
1k3y.a
1pkw.a
1pkz.b
1pl1.a
1pl2.a
1usb.a
1xwg.b
2r3x.a
4hj2.a
5jcu.a
3i69.a
3i6a.b
3i6a.d
3ik9.a
3ik9.b
[1] 1gse.a
0
1.3 1.5 1.5 1.7 1.5 1.6 1.5 1.8 2.0 1.6 1.1 1.5 1.5 2.8 1.6 1.6 2.8
[1] 1gsf.a 1.3
0
1.1 1.3 1.3 1.4 1.2 1.3 1.7 1.8 1.3 1.1 1.1 1.5 2.9 1.6 1.6 3.0
[1] 1guh.a 1.5 1.1
0
0.9 1.0 1.5 0.9 0.8 1.7 1.5 1.0 0.7 0.8 1.2 2.7 1.3 1.3 2.7
[1] 1k3y.a 1.5 1.3 0.9
0
0.8 1.4 0.7 0.9 1.6 1.2 0.4 0.9 0.7 1.2 2.7 1.4 1.4 2.6
[1] 1pkw.a 1.7 1.3 1.0 0.8
0
1.3 0.5 0.7 1.5 1.2 0.9 0.9 0.8 1.3 2.6 1.4 1.4 2.6
[1] 1pkz.b 1.5 1.4 1.5 1.4 1.3
0
1.4 1.6 0.7 1.0 1.5 1.6 1.3 1.2 1.3 1.4 1.3 1.5
[1] 1pl1.a 1.6 1.2 0.9 0.7 0.5 1.4
0
0.7 1.6 1.3 0.8 0.9 0.7 1.2 2.7 1.4 1.4 2.6
[1] 1pl2.a 1.5 1.3 0.8 0.9 0.7 1.6 0.7
0
1.6 1.4 0.9 0.8 0.8 1.2 2.7 1.4 1.4 2.6
[1] 1usb.a 1.8 1.7 1.7 1.6 1.5 0.7 1.6 1.6
0
1.7 1.6 1.6 1.6 2.0 1.7 1.7 1.8 1.8
[1] 1xwg.b 2.0 1.8 1.5 1.2 1.2 1.0 1.3 1.4 1.7
0
1.2 1.4 1.2 1.0 2.6 1.3 1.2 2.5
[1] 2r3x.a 1.6 1.3 1.0 0.4 0.9 1.5 0.8 0.9 1.6 1.2
0
1.0 0.8 1.3 2.7 1.4 1.4 2.7
[1] 4hj2.a 1.1 1.1 0.7 0.9 0.9 1.6 0.9 0.8 1.6 1.4 1.0
0
0.8 1.1 1.2 1.2 1.3 1.3
[1] 5jcu.a 1.5 1.1 0.8 0.7 0.8 1.3 0.7 0.8 1.6 1.2 0.8 0.8
0
1.2 2.7 1.3 1.3 2.6
[2] 3i69.a 1.5 1.5 1.2 1.2 1.3 1.2 1.2 1.2 2.0 1.0 1.3 1.1 1.2
0
1.3 1.3 1.1 1.5
[2] 3i6a.b 2.8 2.9 2.7 2.7 2.6 1.3 2.7 2.7 1.7 2.6 2.7 1.2 2.7 1.3
0
0.7 0.9 0.7
[2] 3i6a.d 1.6 1.6 1.3 1.4 1.4 1.4 1.4 1.4 1.7 1.3 1.4 1.2 1.3 1.3 0.7
0
0.9 0.9
[2] 3ik9.a 1.6 1.6 1.3 1.4 1.4 1.3 1.4 1.4 1.8 1.2 1.4 1.3 1.3 1.1 0.9 0.9
0
1.1
[2] 3ik9.b 2.8 3.0 2.7 2.6 2.6 1.5 2.6 2.6 1.8 2.5 2.7 1.3 2.6 1.5 0.7 0.9 1.1
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

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