Structure of PDB 1gul Chain F Binding Site BS01

Receptor Information
>1gul Chain F (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 E 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)		D101 R131
Binding residue
(residue number reindexed from 1)		D98 R128
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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