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BioLiP

Structure of PDB 1ydk Chain A Binding Site BS01

Receptor Information
>1ydk Chain A (length=207) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKPKLHYFNARGRMESTRWLLAAAGVEFEEKFIKSAEDLDKLRNDGYLMF
QQVPMVEIDGMKLVQTRAILNYIASKYNLYGKDIKERALIDMYIEGIADL
GEMILLLPVCPPEEKDAKLALIKEKIKNRYFPAFEKVLKSHGQDYLVGNK
LSRADIHLVELLYYVEELDSSLISSFPLLKALKTRISNLPTVKKFLQPGS
PRKPPMD
Ligand information
Ligand IDGTX
InChIInChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/p+1/t11-,12-/m0/s1
InChIKeyHXJDWCWJDCOHDG-RYUDHWBXSA-O
SMILES
SoftwareSMILES
CACTVS 3.341CCCCCCSC[CH](NC(=O)CC[CH]([NH3+])C(O)=O)C(=O)NCC(O)=O
CACTVS 3.341CCCCCCSC[C@H](NC(=O)CC[C@H]([NH3+])C(O)=O)C(=O)NCC(O)=O
ACDLabs 10.04O=C(O)CNC(=O)C(NC(=O)CCC(C(=O)O)[NH3+])CSCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)[NH3+]
OpenEye OEToolkits 1.5.0CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+]
FormulaC16 H30 N3 O6 S
NameS-HEXYLGLUTATHIONE
ChEMBL
DrugBank
ZINC
PDB chain1ydk Chain A Residue 5100 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1ydk Tertiary Interactions Stabilise the C-terminal Region of Human Glutathione Transferase A1-1: a Crystallographic and Calorimetric Study.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		R15 R45 Q54 V55 Q67 T68 L107
Binding residue
(residue number reindexed from 1)		R13 R43 Q52 V53 Q65 T66 L105
Annotation score2
Binding affinityMOAD: Kd=1.3uM
PDBbind-CN: -logKd/Ki=5.89,Kd=1.3uM
Enzymatic activity
Catalytic site (original residue number in PDB) Y9 R15 R20
Catalytic site (residue number reindexed from 1) Y7 R13 R18
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:1ydk, PDBe:1ydk, PDBj:1ydk
PDBsum1ydk
PubMed15893769
UniProtP08263|GSTA1_HUMAN Glutathione S-transferase A1 (Gene Name=GSTA1)

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