Structure of PDB 4bpm Chain A Binding Site BS02

Receptor Information
>4bpm Chain A (length=162) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPALPAFLLCSTLLVIKMYVVAIITGQVRLRKKAFANPEDALRHGGPQYC
RSDPDVERCLRAHRNDMETIYPFLFLGFVYSFLGPNPFVAWMHFLVFLVG
RVAHTVAYLGKLRAPIRSVTYTLAQLPCASMALQILWEAARHFLPAALRA
ALLGRLRTLRPW
Ligand information
Ligand IDLVJ
InChIInChI=1S/C27H32Cl2F3N5O4/c1-25(2,3)23(39)33-11-14-7-8-16(28)21(20(14)29)36-24-35-17-9-15(22(38)34-12-27(30,31)32)19(10-18(17)37(24)6)41-13-26(4,5)40/h7-10,40H,11-13H2,1-6H3,(H,33,39)(H,34,38)(H,35,36)
InChIKeyCHFOASGROVVRSK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc3cc(C(=O)NCC(F)(F)F)c(OCC(C)(C)O)cc13
ACDLabs 12.01FC(F)(F)CNC(=O)c2cc3nc(Nc1c(Cl)c(ccc1Cl)CNC(=O)C(C)(C)C)n(c3cc2OCC(O)(C)C)C
OpenEye OEToolkits 1.9.2CC(C)(C)C(=O)NCc1ccc(c(c1Cl)Nc2nc3cc(c(cc3n2C)OCC(C)(C)O)C(=O)NCC(F)(F)F)Cl
FormulaC27 H32 Cl2 F3 N5 O4
Name2-[[2,6-bis(chloranyl)-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]amino]-1-methyl-6-(2-methyl-2-oxidanyl-propoxy)-N-[2,2,2-tris(fluoranyl)ethyl]benzimidazole-5-carboxamide
ChEMBL
DrugBank
ZINCZINC000098209137
PDB chain4bpm Chain A Residue 1173 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bpm Crystallizing Membrane Proteins in the Lipidic Mesophase. Experience with Human Prostaglandin E2 Synthase 1 and an Evolving Strategy.
Resolution2.08 Å
Binding residue
(original residue number in PDB)		P124 S127 T131 L132
Binding residue
(residue number reindexed from 1)		P115 S118 T122 L123
Annotation score1
Binding affinityMOAD: Ki=2.4nM
Enzymatic activity
Enzyme Commision number 1.11.1.-
2.5.1.-
2.5.1.18: glutathione transferase.
4.4.1.20: leukotriene-C4 synthase.
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4bpm, PDBe:4bpm, PDBj:4bpm
PDBsum4bpm
PubMed24803849
UniProtO14684|PTGES_HUMAN Prostaglandin E synthase (Gene Name=PTGES);
Q16873|LTC4S_HUMAN Leukotriene C4 synthase (Gene Name=LTC4S)

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