Structure of PDB 1pl1 Chain A Binding Site BS01

Receptor Information
>1pl1 Chain A (length=221) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AEKPKLHYFNARGRMESTRWLLAAAGVEFEEKFIKSAEDLDKLRNDGYLM
FQQVPMVEIDGMKLVQTRAILNYIASKYNLYGKDIKERALIDMYIEGIAD
LGEMILLLPVCPPEEKDAKLALIKEKIKNRYFPAFEKVLKSHGQDYLVGN
KLSRADIHLVELLYYVEELDSSLISSFPLLKALKTRISNLPTVKKFLQPG
SPRKPPMDEKSLEEARKIFRF
Ligand information
Ligand IDABY
InChIInChI=1S/C17H25N3O5S/c1-25-13-6-4-12(5-7-13)10-26-11-14(17(24)19-9-16(22)23)20-15(21)3-2-8-18/h4-7,14H,2-3,8-11,18H2,1H3,(H,19,24)(H,20,21)(H,22,23)/t14-/m0/s1
InChIKeyOMOPDEZZBQHMGS-AWEZNQCLSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1ccc(CSC[CH](NC(=O)CCCN)C(=O)NCC(O)=O)cc1
OpenEye OEToolkits 1.5.0COc1ccc(cc1)CSCC(C(=O)NCC(=O)O)NC(=O)CCCN
CACTVS 3.341COc1ccc(CSC[C@H](NC(=O)CCCN)C(=O)NCC(O)=O)cc1
OpenEye OEToolkits 1.5.0COc1ccc(cc1)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CCCN
ACDLabs 10.04O=C(O)CNC(=O)C(NC(=O)CCCN)CSCc1ccc(OC)cc1
FormulaC17 H25 N3 O5 S
NameN-(4-AMINOBUTANOYL)-S-(4-METHOXYBENZYL)-L-CYSTEINYLGLYCINE
ChEMBL
DrugBankDB02943
ZINCZINC000006484319
PDB chain1pl1 Chain A Residue 654 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1pl1 New crystal structures of human glutathione transferase A1-1 shed light on glutathione binding and the conformation of the C-terminal helix.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		Y9 R15 R45 Q54 V55 Q67 M208 F220
Binding residue
(residue number reindexed from 1)		Y8 R14 R44 Q53 V54 Q66 M207 F219
Annotation score2
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:1pl1, PDBe:1pl1, PDBj:1pl1
PDBsum1pl1
PubMed16421451
UniProtP08263|GSTA1_HUMAN Glutathione S-transferase A1 (Gene Name=GSTA1)

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