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GSTK1_HUMAN_1_226

Glutathione S-transferase kappa 1 [GST superfamily. Kappa family]

Composition of the binding site

Protein chains homodimer [domain annotation]
A1 (GSTK1_HUMAN):R: Glutathione binding (16:18)
R: Glutathione binding (200, 201)
15, 44, 48, 53, 56, 66, 67, 70, 83, 87, 88, 91, 92, 126, 181:183, 198, 199
15:18, 44, 48, 53, 56, 66, 67, 70, 83, 87, 88, 91, 92, 126, 181:183, 198:201
A2 (GSTK1_HUMAN):62, 20262, 202

Full PDB list

1yzx, 3rpn, 3rpp

Pocket contact map

[download in TSV format]
   
PDB.ch
   
ligand
A1 A2
S
1
6
P
1
7
Y
1
8
I
4
4
M
4
8
N
5
3
P
5
6
M
6
6
A
6
7
L
7
0
L
8
8
M
9
1
G
1
8
2
L
1
8
3
F
1
9
8
G
1
9
9
S
2
0
0
D
2
0
1
K
6
2
R
2
0
2
[1]1yzx.b gsf22 . . . . . . . . . . . . . . . . . . . .
[1]3rpn.d gtx26 . . . . . . . . . . . . . . . . . . . .
[1]3rpp.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 A2
L
1
5
S
1
6
P
1
7
Y
1
8
I
4
4
M
4
8
N
5
3
P
5
6
M
6
6
A
6
7
L
7
0
F
8
3
F
8
7
L
8
8
M
9
1
L
9
2
W
1
2
6
F
1
8
1
G
1
8
2
L
1
8
3
F
1
9
8
G
1
9
9
S
2
0
0
D
2
0
1
K
6
2
R
2
0
2
[1]1yzx.b . . . . . . . . * . . * . . . . . . . . . . . . . .
[1]3rpn.d . . . . . . . . . . . . . . . . . . . . . . . . . .
[1]3rpp.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
1yzx.b:gsf
3rpn.d:gtx
3rpp.a is apo
[1] 1yzx.b
0
2.9 -
[1] 3rpn.d 0.2
0.1
-
[1] 3rpp.a 0.3 1.9
-
[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
1yzx.b
3rpn.d
3rpp.a
[1] 1yzx.b
0
.12 .10
[1] 3rpn.d .12
0
.08
[1] 3rpp.a .10 .08
0
[Pocket clash dissimilarity matrix]

Site backbone RMSD (median 2.1 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
1yzx.b
3rpn.d
3rpp.a
[1] 1yzx.b
0
1.0 2.9
[1] 3rpn.d 1.0
0
2.8
[1] 3rpp.a 2.9 2.8
0
[Binding site backbone RMSD matrix]

Site full-atom RMSD (median 1.0 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
1yzx.b
3rpn.d
3rpp.a
[1] 1yzx.b
0
2.1 3.5
[1] 3rpn.d 2.1
0
3.5
[1] 3rpp.a 3.5 3.5
0
[Binding site full-atom RMSD matrix]







[show 3D visualization]

[ENTRY 2D visualization]

L C X E | Background Color: | Anaglyph Stereo:

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