Structure of PDB 4yl3 Chain A Binding Site BS01

Receptor Information
>4yl3 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 ID4U9
InChIInChI=1S/C23H11BrClF4N3/c24-21-20(31-22(32-21)19-17(25)2-1-3-18(19)26)14-7-11-16(30-12-14)10-6-13-4-8-15(9-5-13)23(27,28)29/h1-5,7-9,11-12H,(H,31,32)
InChIKeyKPXLXMUZOLULFL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Fc1cccc(Cl)c1c2[nH]c(c(Br)n2)c3ccc(nc3)C#Cc4ccc(cc4)C(F)(F)F
ACDLabs 12.01C(c3ncc(c2nc(c1c(Cl)cccc1F)nc2Br)cc3)#Cc4ccc(cc4)C(F)(F)F
OpenEye OEToolkits 1.9.2c1cc(c(c(c1)Cl)c2[nH]c(c(n2)Br)c3ccc(nc3)C#Cc4ccc(cc4)C(F)(F)F)F
FormulaC23 H11 Br Cl F4 N3
Name5-[4-bromo-2-(2-chloro-6-fluorophenyl)-1H-imidazol-5-yl]-2-{[4-(trifluoromethyl)phenyl]ethynyl}pyridine
ChEMBLCHEMBL483894
DrugBank
ZINCZINC000049872135
PDB chain4yl3 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4yl3 Crystal Structures of mPGES-1 Inhibitor Complexes Form a Basis for the Rational Design of Potent Analgesic and Anti-Inflammatory Therapeutics.
Resolution1.41 Å
Binding residue
(original residue number in PDB)		P124 S127 V128 T131
Binding residue
(residue number reindexed from 1)		P118 S121 V122 T125
Annotation score1
Binding affinityMOAD: ic50=3.94uM
PDBbind-CN: -logKd/Ki=8.15,IC50=0.007uM
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:4yl3, PDBe:4yl3, PDBj:4yl3
PDBsum4yl3
PubMed25961169
UniProtO14684|PTGES_HUMAN Prostaglandin E synthase (Gene Name=PTGES)

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