Structure of PDB 1m9b Chain A Binding Site BS01

Receptor Information
>1m9b Chain A (length=216) Species: 6182 (Schistosoma japonicum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSPILGYWKIKGLVQPTRLLLEYLEEKYEEHLYERDEGDKWRNKKFELGL
EFPNLPYYIDGDVKLTQSMAIIRYIADKHNMLGGCPKERAEISMLEGAVL
DIRYGVSRIAYSKDFETLKVDFLSKLPEMLKMFEDRLCHKTYLNGDHVTH
PDFMLYDALDVVLYMDPMCLDAFPKLVCFKKRIEAIPQIDKYLKSSKYIA
WPLQGWQATFGGGDHP
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 chain1m9b Chain A Residue 220 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1m9b Characterization of the electrophile binding site and substrate binding mode of the 26-kDa glutathione S-transferase from Schistosoma japonicum
Resolution2.6 Å
Binding residue
(original residue number in PDB)		Y7 W8 L13 W41 K45 N54 L55 Q67 S68 S107
Binding residue
(residue number reindexed from 1)		Y7 W8 L13 W41 K45 N54 L55 Q67 S68 S107
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) Y7 L13
Catalytic site (residue number reindexed from 1) Y7 L13
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1m9b, PDBe:1m9b, PDBj:1m9b
PDBsum1m9b
PubMed12596270
UniProtP08515|GST26_SCHJA Glutathione S-transferase class-mu 26 kDa isozyme

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