Structure of PDB 1xwk Chain C Binding Site BS01
Receptor Information
>1xwk Chain C (length=217) Species:
9606
(Homo sapiens) [
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PMILGYWDIRGLAHAIRLLLEYTDSSYEEKKYTMGDAPDYDRSQWLNEKF
KLGLDFPNLPYLIDGAHKITQSNAILCYIARKHNLCGETEEEKIRVDILE
NQTMDNHMQLGMICYNPEFEKLKPKYLEELPEKLKLYSEFLGKRPWFAGN
KITFVDFLVYDVLDLHRIFEPKCLDAFPNLKDFISRFEGLEKISAYMKSS
RFLPRPVFSKMAVWGNK
Ligand information
Ligand ID
GDN
InChI
InChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/t9-,10-/m0/s1
InChIKey
FXEUKVKGTKDDIQ-UWVGGRQHSA-N
SMILES
Software
SMILES
ACDLabs 10.04
O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O
OpenEye OEToolkits 1.5.0
c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
OpenEye OEToolkits 1.5.0
c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
CACTVS 3.341
N[CH](CCC(=O)N[CH](CSc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.341
N[C@@H](CCC(=O)N[C@@H](CSc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
Formula
C16 H19 N5 O10 S
Name
GLUTATHIONE S-(2,4 DINITROBENZENE)
ChEMBL
CHEMBL1232997
DrugBank
DB02458
ZINC
ZINC000003870210
PDB chain
1xwk Chain C Residue 220 [
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Receptor-Ligand Complex Structure
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PDB
1xwk
Transition state model and mechanism of nucleophilic aromatic substitution reactions catalyzed by human glutathione S-transferase M1a-1a.
Resolution
2.3 Å
Binding residue
(original residue number in PDB)
W7 L12 W45 K49 N58 L59 Q71 S72 H107 M108 G111 Y115
Binding residue
(residue number reindexed from 1)
W7 L12 W45 K49 N58 L59 Q71 S72 H107 M108 G111 Y115
Annotation score
2
Enzymatic activity
Catalytic site (original residue number in PDB)
Y6 L12
Catalytic site (residue number reindexed from 1)
Y6 L12
Enzyme Commision number
2.5.1.18
: glutathione transferase.
Gene Ontology
Molecular Function
GO:0004364
glutathione transferase activity
GO:0016740
transferase activity
GO:0019899
enzyme binding
GO:0042802
identical protein binding
GO:0042803
protein homodimerization activity
GO:0043295
glutathione binding
Biological Process
GO:0006629
lipid metabolic process
GO:0006693
prostaglandin metabolic process
GO:0006749
glutathione metabolic process
GO:0018916
nitrobenzene metabolic process
GO:0042178
xenobiotic catabolic process
GO:0051122
hepoxilin biosynthetic process
GO:0070458
cellular detoxification of nitrogen compound
GO:1901687
glutathione derivative biosynthetic process
Cellular Component
GO:0005737
cytoplasm
GO:0005829
cytosol
GO:0045171
intercellular bridge
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:1xwk
,
PDBe:1xwk
,
PDBj:1xwk
PDBsum
1xwk
PubMed
16548513
UniProt
P09488
|GSTM1_HUMAN Glutathione S-transferase Mu 1 (Gene Name=GSTM1)
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