Structure of PDB 5t37 Chain A Binding Site BS01

Receptor Information
>5t37 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 ID758
InChIInChI=1S/C16H19ClN4O2/c1-16(2,3)14(23)20-9-10-4-5-12(17)11(8-10)13(22)21-15-18-6-7-19-15/h4-8H,9H2,1-3H3,(H,20,23)(H2,18,19,21,22)
InChIKeyMBAHGUNQNAJTLD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(C)C(=O)NCc1ccc(Cl)c(c1)C(=O)Nc2[nH]ccn2
OpenEye OEToolkits 2.0.5CC(C)(C)C(=O)NCc1ccc(c(c1)C(=O)Nc2[nH]ccn2)Cl
ACDLabs 12.01c1(ccc(c(c1)C(=O)Nc2nccn2)Cl)CNC(=O)C(C)(C)C
FormulaC16 H19 Cl N4 O2
Name2-chloro-5-{[(2,2-dimethylpropanoyl)amino]methyl}-N-(1H-imidazol-2-yl)benzamide
ChEMBLCHEMBL2152712
DrugBank
ZINCZINC000095578298
PDB chain5t37 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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PDB5t37 Discovery and characterization of [(cyclopentyl)ethyl]benzoic acid inhibitors of microsomal prostaglandin E synthase-1.
Resolution1.761 Å
Binding residue
(original residue number in PDB)		P124 S127
Binding residue
(residue number reindexed from 1)		P120 S123
Annotation score1
Binding affinityMOAD: ic50=0.241uM
PDBbind-CN: -logKd/Ki=6.62,IC50=0.241uM
BindingDB: IC50=0.744000nM
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:5t37, PDBe:5t37, PDBj:5t37
PDBsum5t37
PubMed28190634
UniProtO14684|PTGES_HUMAN Prostaglandin E synthase (Gene Name=PTGES)

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