Structure of PDB 6rwd Chain B Binding Site BS02

Receptor Information
>6rwd Chain B (length=216) Species: 6182 (Schistosoma japonicum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPILGYWKIKGLVQPTRLLLEYLEEKYEEHLYERDEGDKWRNKKFELGLE
FPNLPYYIDGDVKLTQSMAIIRYIADKHNMLGGCPKERAEISMLEGAVLD
IRYGVSRIAYSKDFETLKVDFLSKLPEMLKMFEDRLCHKTYLNGDHVTHP
DFMLYDALDVVLYMDPMCLDAFPKLVCFKKRIEAIPQIDKYLKSSKYIAW
PLQGWQATFGGGDHPP
Ligand information
Ligand IDREF
InChIInChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H
InChIKeyAFSDNFLWKVMVRB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1cc2C(=O)Oc3c(O)c(O)cc4C(=O)Oc(c1O)c2c34
OpenEye OEToolkits 1.5.0c1c2c-3c(c(c1O)O)OC(=O)c4c3c(c(c(c4)O)O)OC2=O
ACDLabs 10.04O=C1Oc3c2c4c1cc(O)c(O)c4OC(=O)c2cc(O)c3O
FormulaC14 H6 O8
Name2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione;
Ellagic acid, 4,4',5,5',6,6'-Hexahydroxydiphenic acid 2,6,2',6'-dilactone
ChEMBLCHEMBL6246
DrugBankDB08846
ZINCZINC000003872446
PDB chain6rwd Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6rwd Molecular basis of inhibition of Schistosoma japonicum glutathione transferase by ellagic acid: Insights into biophysical and structural studies.
Resolution1.53 Å
Binding residue
(original residue number in PDB)		D100 Y103 R107
Binding residue
(residue number reindexed from 1)		D100 Y103 R107
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y6 L12
Catalytic site (residue number reindexed from 1) Y6 L12
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:6rwd, PDBe:6rwd, PDBj:6rwd
PDBsum6rwd
PubMed32961204
UniProtP08515|GST26_SCHJA Glutathione S-transferase class-mu 26 kDa isozyme

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