Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T02562 Target Info
Target Name Prostaglandin E synthase (PTGES)
Synonyms p53-induced gene 12 protein; PIG12; PGES; PGE synthase; P53-induced apoptosis protein 12; Microsomal prostaglandin E synthase 1; Microsomal glutathione S-transferase 1-like 1; MPGES1; MPGES-1; MGST1L1; MGST1-L1
Target Type Clinical trial Target
Gene Name PTGES
Biochemical Class Intramolecular oxidoreductase
UniProt ID
PTGES_HUMAN
Ligand General Information  Top
Ligand Name 2-[[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 Ligand Info
Canonical SMILES CC(C)(C)C(=O)NCC1=C(C(=C(C=C1)Cl)NC2=NC3=C(N2C)C=C(C(=C3)C(=O)NCC(F)(F)F)OCC(C)(C)O)Cl
InChI 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)
InChIKey CHFOASGROVVRSK-UHFFFAOYSA-N
PubChem Compound ID 73441654
Drug Binding Sites of Target  Top
PDB ID: 4BPM      Crystal structure of a human integral membrane enzyme
Method X-ray diffraction Resolution 2.08 Å Mutation Yes [1]
PDB Sequence
SPALPAFLLC
19
STLLVIKMYV
29
VAIITGQVRL
39
RKKAFANPED
49
ALRHGGPQYC
59

RSDPDVERCL
69
RAHRNDMETI
79
YPFLFLGFVY
89
SFLGPNPFVA
99
WMHFLVFLVG
109

RVAHTVAYLG
119
KLRAPIRSVT
129
YTLAQLPCAS
139
MALQILWEAA
149
RHFLPAALRA
159

ALLGRLRTLR
169
PW
Residue
Distance (Å)
ALA123
3.602
PRO124
3.470
ARG126
4.216
SER127
2.950
Residue
Distance (Å)
VAL128
3.580
TYR130
3.873
THR131
3.222
LEU132
3.221
PDB ID: 4WAB      Crystal structure of mPGES1 solved by native-SAD phasing
Method X-ray diffraction Resolution 2.70 Å Mutation No [2]
PDB Sequence
SPALPAFLLC
19
STLLVIKMYV
29
VAIITGQVRL
39
RKKAFANPED
49
ALRHGGPQYC
59

RSDPDVERCL
69
RAHRNDMETI
79
YPFLFLGFVY
89
SFLGPNPFVA
99
WMHFLVFLVG
109

RVAHTVAYLG
119
KLRAPIRSVT
129
YTLAQLPCAS
139
MALQILWEAA
149
RHFLPAALRA
159

ALLGRLRTLR
169
P
Residue
Distance (Å)
ALA123
3.629
PRO124
3.422
ARG126
4.665
SER127
2.829
Residue
Distance (Å)
VAL128
3.700
TYR130
4.093
THR131
3.073
LEU132
3.554
References  Top
REF 1 Crystallizing Membrane Proteins in the Lipidic Mesophase. Experience with Human Prostaglandin E2 Synthase 1 and an Evolving Strategy. Cryst Growth Des. 2014 Apr 2;14(4):2034-2047.
REF 2 Fast native-SAD phasing for routine macromolecular structure determination. Nat Methods. 2015 Feb;12(2):131-3.

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