Structure of PDB 8gyd Chain A Binding Site BS01

Receptor Information
>8gyd 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 ID0IH
InChIInChI=1S/C29H20Cl2N6O3S/c30-19-8-5-16(6-9-19)13-18(29(39)40)15-37-27(24-11-12-25(31)41-24)32-23-10-7-17(14-22(23)28(37)38)20-3-1-2-4-21(20)26-33-35-36-34-26/h1-12,14,18H,13,15H2,(H,39,40)(H,33,34,35,36)/t18-/m1/s1
InChIKeyQEUYHIXZYKDJGM-GOSISDBHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)[C@@H](CN1C(=O)c2cc(ccc2N=C1c3sc(Cl)cc3)c4ccccc4c5[nH]nnn5)Cc6ccc(Cl)cc6
OpenEye OEToolkits 2.0.7c1ccc(c(c1)c2ccc3c(c2)C(=O)N(C(=N3)c4ccc(s4)Cl)CC(Cc5ccc(cc5)Cl)C(=O)O)c6[nH]nnn6
OpenEye OEToolkits 2.0.7c1ccc(c(c1)c2ccc3c(c2)C(=O)N(C(=N3)c4ccc(s4)Cl)C[C@@H](Cc5ccc(cc5)Cl)C(=O)O)c6[nH]nnn6
CACTVS 3.385OC(=O)[CH](CN1C(=O)c2cc(ccc2N=C1c3sc(Cl)cc3)c4ccccc4c5[nH]nnn5)Cc6ccc(Cl)cc6
FormulaC29 H20 Cl2 N6 O3 S
Name(2R)-2-[[2-(5-chloranylthiophen-2-yl)-4-oxidanylidene-6-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]quinazolin-3-yl]methyl]-3-(4-chlorophenyl)propanoic acid
ChEMBL
DrugBank
ZINC
PDB chain8gyd Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8gyd Discovery, SAR Study of GST Inhibitors from a Novel Quinazolin-4(1 H )-one Focused DNA-Encoded Library.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		W8 G12 L13 R35 R103 Y104 S107 R108 Y111 Q204 G205 W206 Q207
Binding residue
(residue number reindexed from 1)		W8 G12 L13 R35 R103 Y104 S107 R108 Y111 Q204 G205 W206 Q207
Annotation score1
Enzymatic activity
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:8gyd, PDBe:8gyd, PDBj:8gyd
PDBsum8gyd
PubMed37552553
UniProtP08515|GST26_SCHJA Glutathione S-transferase class-mu 26 kDa isozyme

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