Structure of PDB 8pyv Chain A Binding Site BS01

Receptor Information
>8pyv Chain A (length=146) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VMSSPALPAFLLCSTLLVIKMYVVAIITGQVRLRKKAFANPEDALRHGGP
QYCRSDPDVERCLRAHRNDMETIYPFLFLGFVYSFLGPNPFVAWMHFLVF
LVGRVAHTVAYLGKLRAPIRSVTYTLAQLPCASMALQILWEAARHL
Ligand information
Ligand ID48T
InChIInChI=1S/C24H27N3O7S/c25-18(24(33)34)10-11-21(29)27-19(23(32)26-12-22(30)31)13-35-14-20(28)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,18-19H,10-14,25H2,(H,26,32)(H,27,29)(H,30,31)(H,33,34)/t18-,19-/m0/s1
InChIKeyJIZFTRGOFNRYSA-OALUTQOASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2ccc(cc2)C(=O)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
ACDLabs 12.01O=C(c2ccc(c1ccccc1)cc2)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
CACTVS 3.385N[C@@H](CCC(=O)N[C@@H](CSCC(=O)c1ccc(cc1)c2ccccc2)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2ccc(cc2)C(=O)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
CACTVS 3.385N[CH](CCC(=O)N[CH](CSCC(=O)c1ccc(cc1)c2ccccc2)C(=O)NCC(O)=O)C(O)=O
FormulaC24 H27 N3 O7 S
NameL-gamma-glutamyl-S-(2-biphenyl-4-yl-2-oxoethyl)-L-cysteinylglycine
ChEMBL
DrugBank
ZINCZINC000029208575
PDB chain8pyv Chain A Residue 203 [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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PDB8pyv Experimental phasing opportunities for macromolecular crystallography at very long wavelengths.
Resolution1.77 Å
Binding residue
(original residue number in PDB)		N74 H113 Y117 R126 S127 Y130
Binding residue
(residue number reindexed from 1)		N68 H107 Y111 R120 S121 Y124
Annotation score2
Enzymatic activity
Enzyme Commision number 1.11.1.-
2.5.1.18: glutathione transferase.
5.3.99.3: prostaglandin-E synthase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0004602 glutathione peroxidase activity
GO:0004667 prostaglandin-D synthase activity
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0016740 transferase activity
GO:0016853 isomerase activity
GO:0043295 glutathione binding
GO:0050220 prostaglandin-E synthase activity
Biological Process
GO:0001516 prostaglandin biosynthetic process
GO:0006693 prostaglandin metabolic process
GO:0007165 signal transduction
GO:0008283 cell population proliferation
GO:0008285 negative regulation of cell population proliferation
GO:0019233 sensory perception of pain
GO:0031620 regulation of fever generation
GO:0032308 positive regulation of prostaglandin secretion
GO:0050727 regulation of inflammatory response
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005641 nuclear envelope lumen
GO:0005737 cytoplasm
GO:0005789 endoplasmic reticulum membrane
GO:0016020 membrane
GO:0048471 perinuclear region of cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8pyv, PDBe:8pyv, PDBj:8pyv
PDBsum8pyv
PubMed37828292
UniProtO14684|PTGES_HUMAN Prostaglandin E synthase (Gene Name=PTGES)

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