Structure of PDB 1c72 Chain B Binding Site BS01

Receptor Information
>1c72 Chain B (length=217) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VVTLGYWDIRGLAHAIRLLLEYTETPYQERRYKAGPAPDFDPSDWTNEKE
KLGLDFPNLPYLIDGDVKLTQSNAILRYIARKHNMCGETEVEKQRVDVLE
NHLMDLRMAFARLCYSPDFEKLKPAYLELLPGKLRQLSRFLGSRSWFVGD
KLTFVDFLAYDVLDQQRMFVPDCPELQGNLSQFLQRFEALEKISAYMRSG
RFMKAPIFWYTALWNNK
Ligand information
Ligand IDEPY
InChIInChI=1S/C19H26N4O10S/c20-14(19(29)30)5-6-16(25)22-15(18(28)21-7-17(26)27)10-34-13(8-24)9-33-12-3-1-11(2-4-12)23(31)32/h1-4,13-15,24H,5-10,20H2,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/t13-,14-,15-/m0/s1
InChIKeyYWXHXYSGHBAIBL-KKUMJFAQSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSC(COc1ccc(cc1)[N+]([O-])=O)CO
OpenEye OEToolkits 1.5.0c1cc(ccc1[N+](=O)[O-])OC[C@H](CO)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
OpenEye OEToolkits 1.5.0c1cc(ccc1[N+](=O)[O-])OCC(CO)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
CACTVS 3.341N[CH](CCC(=O)N[CH](CS[CH](CO)COc1ccc(cc1)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.341N[C@@H](CCC(=O)N[C@@H](CS[C@@H](CO)COc1ccc(cc1)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
FormulaC19 H26 N4 O10 S
Name1-HYDROXY-2-S-GLUTATHIONYL-3-PARA-NITROPHENOXY-PROPANE
ChEMBL
DrugBankDB03706
ZINCZINC000012503844
PDB chain1c72 Chain B Residue 221 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1c72 Tyr115, gln165 and trp209 contribute to the 1, 2-epoxy-3-(p-nitrophenoxy)propane-conjugating activity of glutathione S-transferase cGSTM1-1.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		W7 K49 N58 L59 Q71 S72 R107 A111 Y115 Q165 F208 W209
Binding residue
(residue number reindexed from 1)		W7 K49 N58 L59 Q71 S72 R107 A111 Y115 Q165 F208 W209
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) Y6 L12 R17
Catalytic site (residue number reindexed from 1) Y6 L12 R17
Enzyme Commision number 2.5.1.18: glutathione transferase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0016740 transferase activity
GO:0042802 identical protein binding
Biological Process
GO:0006629 lipid metabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1c72, PDBe:1c72, PDBj:1c72
PDBsum1c72
PubMed10903867
UniProtP20136|GSTM2_CHICK Glutathione S-transferase 2 (Gene Name=GSTM2)

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