Structure of PDB 4yl0 Chain A Binding Site BS01

Receptor Information
>4yl0 Chain A (length=148) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLVMSSPALPAFLLCSTLLVIKMYVVAIITGQVRLRKKAFANPEDALRHG
GPQYCRSDPDVERCLRAHRNDMETIYPFLFLGFVYSFLGPNPFVAWMHFL
VFLVGRVAHTVAYLGKLRAPIRSVTYTLAQLPCASMALQILWEAARHL
Ligand information
Ligand ID4DZ
InChIInChI=1S/C23H11ClN4/c24-15-8-9-18-19(10-15)16-6-1-2-7-17(16)21-22(18)28-23(27-21)20-13(11-25)4-3-5-14(20)12-26/h1-10H,(H,27,28)
InChIKeyBVFLHOOKHPFDCT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c3cc(ccc3c4c2nc([nH]4)c5c(cccc5C#N)C#N)Cl
ACDLabs 12.01c5ccc(C#N)c(c4nc3c1c(cc(Cl)cc1)c2ccccc2c3n4)c5C#N
CACTVS 3.385Clc1ccc2c3[nH]c(nc3c4ccccc4c2c1)c5c(cccc5C#N)C#N
FormulaC23 H11 Cl N4
Name2-(9-chloro-1H-phenanthro[9,10-d]imidazol-2-yl)benzene-1,3-dicarbonitrile
ChEMBLCHEMBL412099
DrugBank
ZINCZINC000029136213
PDB chain4yl0 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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PDB4yl0 Crystal Structures of mPGES-1 Inhibitor Complexes Form a Basis for the Rational Design of Potent Analgesic and Anti-Inflammatory Therapeutics.
Resolution1.52 Å
Binding residue
(original residue number in PDB)		P124 S127 T131
Binding residue
(residue number reindexed from 1)		P120 S123 T127
Annotation score1
Binding affinityMOAD: ic50=1.59uM
PDBbind-CN: -logKd/Ki=8.22,IC50=0.006uM
BindingDB: IC50=1nM
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:4yl0, PDBe:4yl0, PDBj:4yl0
PDBsum4yl0
PubMed25961169
UniProtO14684|PTGES_HUMAN Prostaglandin E synthase (Gene Name=PTGES)

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