Structure of PDB 1ml6 Chain A Binding Site BS01

Receptor Information
>1ml6 Chain A (length=220) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKPVLHYFNARGRMECIRWLLAAAGVEFEEKFIQSPEDLEKLKKDGNLMF
DQVPMVEIDGMKLVQTRAILNYIATKYDLYGKDMKERALIDMYTEGILDL
TEMIGQLVLCPPDQREAKTALAKDRTKNRYLPAFEKVLKSHGQDYLVGNR
LTRVDVHLLELLLYVEELDASLLTPFPLLKAFKSRISSLPNVKKFLQPGS
QRKPPLDAKQIEEARKVFKF
Ligand information
Ligand IDGBX
InChIInChI=1S/C30H27N3O9S/c31-18(30(41)42)8-9-20(34)33-19(29(40)32-11-21(35)36)12-43-28-24-16-7-6-14-3-1-2-13-4-5-15(23(16)22(13)14)10-17(24)25(37)26(38)27(28)39/h1-7,10,18-19,27-28,39H,8-9,11-12,31H2,(H,32,40)(H,33,34)(H,35,36)(H,41,42)/t18-,19-,27-,28-/m0/s1
InChIKeyDUWOHLGCRJLRRU-HVYZTVOGSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSC3c2c1ccc5c4c1c(cc2C(=O)C(=O)C3O)ccc4ccc5
OpenEye OEToolkits 1.5.0c1cc2ccc3cc4c(c5c3c2c(c1)cc5)[C@@H]([C@H](C(=O)C4=O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
CACTVS 3.341N[CH](CCC(=O)N[CH](CS[CH]1[CH](O)C(=O)C(=O)c2cc3ccc4cccc5ccc(c12)c3c45)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0c1cc2ccc3cc4c(c5c3c2c(c1)cc5)C(C(C(=O)C4=O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
CACTVS 3.341N[C@@H](CCC(=O)N[C@@H](CS[C@@H]1[C@@H](O)C(=O)C(=O)c2cc3ccc4cccc5ccc(c12)c3c45)C(=O)NCC(O)=O)C(O)=O
FormulaC30 H27 N3 O9 S
Name2-AMINO-4-[1-(CARBOXYMETHYL-CARBAMOYL)-2-(9-HYDROXY-7,8-DIOXO-7,8,9,10-TETRAHYDRO-BENZO[DEF]CHRYSEN-10-YLSULFANYL)-ETHYLCARBAMOYL]-BUTYRIC ACID;
GLUTATHIONE CONJUGATE OF (+)-ANTI-BPDE
ChEMBL
DrugBank
ZINCZINC000039312053
PDB chain1ml6 Chain A Residue 230 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ml6 Residues 207, 216, and 221 and the catalytic activity of mGSTA1-1 and mGSTA2-2 toward benzo[a]pyrene-(7R,8S)-diol-(9S,10R)-epoxide
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y8 F9 R14 K44 Q53 V54 Q66 T67 L110 L207 F221
Binding residue
(residue number reindexed from 1)		Y7 F8 R13 K43 Q52 V53 Q65 T66 L109 L206 F220
Annotation score1
Enzymatic activity
Enzyme Commision number 2.5.1.18: glutathione transferase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0016740 transferase activity
Biological Process
GO:0006749 glutathione metabolic process
GO:0009617 response to bacterium
GO:0035634 response to stilbenoid
Cellular Component
GO:0005739 mitochondrion
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:1ml6, PDBe:1ml6, PDBj:1ml6
PDBsum1ml6
PubMed12549910
UniProtP10648|GSTA2_MOUSE Glutathione S-transferase A2 (Gene Name=Gsta2)

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