Structure of PDB 1xw6 Chain D Binding Site BS01
Receptor Information
>1xw6 Chain D (length=217) Species:
9606
(Homo sapiens) [
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PMILGYWDIRGLAHAIRLLLEYTDSSYEEKKYTMGDAPDYDRSQWLNEKF
KLGLDFPNLPYLIDGAHKITQSNAILCYIARKHNLCGETEEEKIRVDILE
NQTMDNHMQLGMICYNPEFEKLKPKYLEELPEKLKLYSEFLGKRPWFAGN
KITFVDFLVYDVLDLHRIFEPKCLDAFPNLKDFISRFEGLEKISAYMKSS
RFLPRPVFSKMAVWGNK
Ligand information
Ligand ID
GSH
InChI
InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
InChIKey
RWSXRVCMGQZWBV-WDSKDSINSA-N
SMILES
Software
SMILES
ACDLabs 12.01
O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CS
OpenEye OEToolkits 1.7.6
C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
CACTVS 3.370
N[CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.370
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6
C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
Formula
C10 H17 N3 O6 S
Name
GLUTATHIONE
ChEMBL
CHEMBL1543
DrugBank
DB00143
ZINC
ZINC000003830891
PDB chain
1xw6 Chain D Residue 753 [
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Receptor-Ligand Complex Structure
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PDB
1xw6
Transition state model and mechanism of nucleophilic aromatic substitution reactions catalyzed by human glutathione S-transferase M1a-1a.
Resolution
1.9 Å
Binding residue
(original residue number in PDB)
W7 L12 W45 N58 L59 Q71 S72
Binding residue
(residue number reindexed from 1)
W7 L12 W45 N58 L59 Q71 S72
Annotation score
4
Binding affinity
MOAD
: Kd=2.4uM
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
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Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:1xw6
,
PDBe:1xw6
,
PDBj:1xw6
PDBsum
1xw6
PubMed
16548513
UniProt
P09488
|GSTM1_HUMAN Glutathione S-transferase Mu 1 (Gene Name=GSTM1)
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