Structure of PDB 1gul Chain B Binding Site BS02

Receptor Information
>1gul Chain B (length=217) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPKLHYPNGRGRMESVRWVLAAAGVEFDEEFLETKEQLYKLQDGNHLLFQ
QVPMVEIDGMKLVQTRSILHYIADKHNLFGKNLKERTLIDMYVEGTLDLL
ELLIMHPFLKPDDQQKEVVNMAQKAIIRYFPVFEKILRGHGQSFLVGNQL
SLADVILLQTILALEEKIPNILSAFPFLQEYTVKLSNIPTIKRFLEPGSK
KKPPPDEIYVRTVYNIF
Ligand information
Ligand IDIBG
InChIInChI=1S/C17H22IN3O6S/c18-11-4-2-1-3-10(11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)6-5-12(19)17(26)27/h1-4,12-13H,5-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1
InChIKeyQFYJAEOZTBVJQM-STQMWFEESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(c(c1)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)I
CACTVS 3.341N[CH](CCC(=O)N[CH](CSCc1ccccc1I)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.341N[C@@H](CCC(=O)N[C@@H](CSCc1ccccc1I)C(=O)NCC(O)=O)C(O)=O
ACDLabs 10.04Ic1ccccc1CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
OpenEye OEToolkits 1.5.0c1ccc(c(c1)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)I
FormulaC17 H22 I N3 O6 S
NameGAMMA-GLUTAMYL[S-(2-IODOBENZYL)CYSTEINYL]GLYCINE
ChEMBL
DrugBankDB03597
ZINCZINC000014880825
PDB chain1gul Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1gul Human glutathione transferase A4-4 crystal structures and mutagenesis reveal the basis of high catalytic efficiency with toxic lipid peroxidation products
Resolution2.7 Å
Binding residue
(original residue number in PDB)		Q54 V55 Q67 T68 F220
Binding residue
(residue number reindexed from 1)		Q51 V52 Q64 T65 F217
Annotation score2
Enzymatic activity
Enzyme Commision number 2.5.1.18: glutathione transferase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0005515 protein binding
GO:0016740 transferase activity
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
Biological Process
GO:0006749 glutathione metabolic process
GO:0006805 xenobiotic metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1gul, PDBe:1gul, PDBj:1gul
PDBsum1gul
PubMed10329152
UniProtO15217|GSTA4_HUMAN Glutathione S-transferase A4 (Gene Name=GSTA4)

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