Structure of PDB 3i6a Chain D Binding Site BS02
Receptor Information
>3i6a Chain D (length=219) Species:
9606
(Homo sapiens) [
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AEKPKLHYFNGRGRMESTRWLLAAAGVEFEEKFIKSAEDLDKLRNDGYLM
FQQVPMVEIDGMKLVQTRAILNYIASKYNLYGKDIKERALIDMYIEGIAD
LGEMIIMLPFCPPEEKDAKLALIKEKIKNRYFPAFEKVLKSHGQDYLVGN
KLSRADIHLVELLYYVEELDSSLISSFPLLKALKTRISNLPTVKKFLQPG
SPRKPPPDEIYVRTVYNIF
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
3i6a Chain D Residue 5104 [
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Receptor-Ligand Complex Structure
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PDB
3i6a
Structural analysis of a glutathione transferase A1-1 mutant tailored for high catalytic efficiency with toxic alkenals.
Resolution
1.98 Å
Binding residue
(original residue number in PDB)
Y9 R15 Q54 V55 Q67 T68 F220
Binding residue
(residue number reindexed from 1)
Y8 R14 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:3i6a
,
PDBe:3i6a
,
PDBj:3i6a
PDBsum
3i6a
PubMed
19618965
UniProt
P08263
|GSTA1_HUMAN Glutathione S-transferase A1 (Gene Name=GSTA1)
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