Structure of PDB 5t36 Chain A Binding Site BS01

Receptor Information
>5t36 Chain A (length=147) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LVMSSPALPAFLLCSTLLVIKMYVVAIITGQVRLRKKAFANPEDALRHGG
PQYCRSDPDVERCLRAHRNDMETIYPFLFLGFVYSFLGPNPFVAWMHFLV
FLVGRVAHTVAYLGKLRAPIRSVTYTLAQLPCASMALQILWEAARHL
Ligand information
Ligand ID755
InChIInChI=1S/C18H25ClN2O3/c1-18(2,3)17(24)21-14-6-4-5-11(14)10-20-15-9-12(19)7-8-13(15)16(22)23/h7-9,11,14,20H,4-6,10H2,1-3H3,(H,21,24)(H,22,23)/t11-,14-/m0/s1
InChIKeyKOHMGERIGIVBEC-FZMZJTMJSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(C)C(=O)N[C@H]1CCC[C@H]1CNc2cc(Cl)ccc2C(O)=O
OpenEye OEToolkits 2.0.5CC(C)(C)C(=O)N[C@H]1CCC[C@H]1CNc2cc(ccc2C(=O)O)Cl
OpenEye OEToolkits 2.0.5CC(C)(C)C(=O)NC1CCCC1CNc2cc(ccc2C(=O)O)Cl
CACTVS 3.385CC(C)(C)C(=O)N[CH]1CCC[CH]1CNc2cc(Cl)ccc2C(O)=O
ACDLabs 12.01OC(=O)c2c(NCC1C(CCC1)NC(C(C)(C)C)=O)cc(Cl)cc2
FormulaC18 H25 Cl N2 O3
Name4-chloro-2-[({(1S,2S)-2-[(2,2-dimethylpropanoyl)amino]cyclopentyl}methyl)amino]benzoic acid
ChEMBLCHEMBL4086788
DrugBank
ZINCZINC000584905079
PDB chain5t36 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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PDB5t36 Discovery and characterization of [(cyclopentyl)ethyl]benzoic acid inhibitors of microsomal prostaglandin E synthase-1.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		P124 S127 T131
Binding residue
(residue number reindexed from 1)		P119 S122 T126
Annotation score1
Binding affinityMOAD: ic50=0.043uM
PDBbind-CN: -logKd/Ki=7.37,IC50=43nM
BindingDB: IC50=8910nM
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:5t36, PDBe:5t36, PDBj:5t36
PDBsum5t36
PubMed28190634
UniProtO14684|PTGES_HUMAN Prostaglandin E synthase (Gene Name=PTGES)

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