Structure of PDB 1gtb Chain A Binding Site BS01

Receptor Information
>1gtb Chain A (length=218) 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
WPLQGWQATFGGGDHPPK
Ligand information
Ligand IDPZQ
InChIInChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2/t17-/m0/s1
InChIKeyFSVJFNAIGNNGKK-KRWDZBQOSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O=C1CN(C[C@@H]2N1CCc3ccccc23)C(=O)C4CCCCC4
CACTVS 3.341O=C1CN(C[CH]2N1CCc3ccccc23)C(=O)C4CCCCC4
OpenEye OEToolkits 1.5.0c1ccc2c(c1)CCN3[C@H]2CN(CC3=O)C(=O)C4CCCCC4
OpenEye OEToolkits 1.5.0c1ccc2c(c1)CCN3C2CN(CC3=O)C(=O)C4CCCCC4
ACDLabs 10.04O=C4N2CCc1c(cccc1)C2CN(C(=O)C3CCCCC3)C4
FormulaC19 H24 N2 O2
NamePRAZIQUANTEL
ChEMBLCHEMBL1235551
DrugBankDB11749
ZINCZINC000000000655
PDB chain1gtb Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1gtb Crystal structures of a schistosomal drug and vaccine target: glutathione S-transferase from Schistosoma japonica and its complex with the leading antischistosomal drug praziquantel.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		Q67 Y104 R108
Binding residue
(residue number reindexed from 1)		Q67 Y104 R108
Annotation score1
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:1gtb, PDBe:1gtb, PDBj:1gtb
PDBsum1gtb
PubMed7853399
UniProtP08515|GST26_SCHJA Glutathione S-transferase class-mu 26 kDa isozyme

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