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Receptor Information

>1ml6 Chain B (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 ID

GBX

InChI

InChI=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

InChIKey

DUWOHLGCRJLRRU-HVYZTVOGSA-N

SMILES

Software	SMILES
ACDLabs 10.04	O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSC3c2c1ccc5c4c1c(cc2C(=O)C(=O)C3O)ccc4ccc5
OpenEye OEToolkits 1.5.0	c1cc2ccc3cc4c(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 3.341	N[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 1.5.0	c1cc2ccc3cc4c(c5c3c2c(c1)cc5)C(C(C(=O)C4=O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
CACTVS 3.341	N[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

Formula

C30 H27 N3 O9 S

Name

2-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

PDB chain

1ml6 Chain B Residue 530 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	1ml6 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
Resolution	1.9 Å
Binding residue (original residue number in PDB)	F309 Q353 V354 Q366 T367 L507 R516 F521
Binding residue (residue number reindexed from 1)	F8 Q52 V53 Q65 T66 L206 R215 F220
Annotation score	1

Catalytic site (original residue number in PDB)	Y308 R314 R319
Catalytic site (residue number reindexed from 1)	Y7 R13 R18
Enzyme Commision number	2.5.1.18: glutathione transferase.

	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

PDB	RCSB:1ml6, PDBe:1ml6, PDBj:1ml6
PDBsum	1ml6
PubMed	12549910
UniProt	P10648\|GSTA2_MOUSE Glutathione S-transferase A2 (Gene Name=Gsta2)

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Structure of PDB 1ml6 Chain B Binding Site BS02