Structure of PDB 1pkw Chain B Binding Site BS02
Receptor Information
>1pkw Chain B (length=221) Species:
9606
(Homo sapiens) [
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AEKPKLHYFNARGRMESTRWLLAAAGVEFEEKFIKSAEDLDKLRNDGYLM
FQQVPMVEIDGMKLVQTRAILNYIASKYNLYGKDIKERALIDMYIEGIAD
LGEMILLLPVCPPEEKDAKLALIKEKIKNRYFPAFEKVLKSHGQDYLVGN
KLSRADIHLVELLYYVEELDSSLISSFPLLKALKTRISNLPTVKKFLQPG
SPRKPPMDEKSLEEARKIFRF
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
1pkw Chain B Residue 655 [
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Receptor-Ligand Complex Structure
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PDB
1pkw
New crystal structures of human glutathione transferase A1-1 shed light on glutathione binding and the conformation of the C-terminal helix.
Resolution
2.0 Å
Binding residue
(original residue number in PDB)
Y9 R15 R45 Q54 V55 Q67 T68 F220
Binding residue
(residue number reindexed from 1)
Y8 R14 R44 Q53 V54 Q66 T67 F219
Annotation score
4
Enzymatic activity
Catalytic site (original residue number in PDB)
Y9 R15 R20
Catalytic site (residue number reindexed from 1)
Y8 R14 R19
Enzyme Commision number
1.11.1.-
2.5.1.18
: glutathione transferase.
5.3.3.-
Gene Ontology
Molecular Function
GO:0004364
glutathione transferase activity
GO:0004601
peroxidase activity
GO:0004602
glutathione peroxidase activity
GO:0004769
steroid delta-isomerase activity
GO:0005504
fatty acid binding
GO:0005515
protein binding
GO:0016740
transferase activity
GO:0016853
isomerase activity
Biological Process
GO:0006629
lipid metabolic process
GO:0006693
prostaglandin metabolic process
GO:0006749
glutathione metabolic process
GO:0006805
xenobiotic metabolic process
GO:0030855
epithelial cell differentiation
GO:0043651
linoleic acid metabolic process
GO:0098869
cellular oxidant detoxification
GO:1901687
glutathione derivative biosynthetic process
Cellular Component
GO:0005737
cytoplasm
GO:0005829
cytosol
GO:0070062
extracellular exosome
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Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:1pkw
,
PDBe:1pkw
,
PDBj:1pkw
PDBsum
1pkw
PubMed
16421451
UniProt
P08263
|GSTA1_HUMAN Glutathione S-transferase A1 (Gene Name=GSTA1)
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