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 Hexyl beta-D-glucopyranoside Ligand Info
Canonical SMILES CCCCCCOC1C(C(C(C(O1)CO)O)O)O
InChI 1S/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3/t8-,9-,10+,11-,12-/m1/s1
InChIKey JVAZJLFFSJARQM-RMPHRYRLSA-N
PubChem Compound ID 181215
Drug Binding Sites of Target  Top
PDB ID: 5TL9      crystal structure of mPGES-1 bound to inhibitor
Method X-ray diffraction Resolution 1.20 Å Mutation No [1]
PDB Sequence
SLVMSSPALP
14
AFLLCSTLLV
24
IKMYVVAIIT
34
GQVRLRKKAF
44
ANPEDALRHG
54

GPQYRSDPDV
65
ERCLRAHRND
75
METIYPFLFL
85
GFVYSFLGPN
95
PFVAWMHFLV
105

FLVGRVAHTV
115
AYLGKLRAPI
125
RSVTYTLAQL
135
PCASMALQIL
145
WEAARHL
Residue
Distance (Å)
HIS102
4.501
LEU135
4.062
ALA138
3.963
SER139
2.618
Residue
Distance (Å)
LEU142
3.882
GLN143
3.261
TRP146
2.989
PDB ID: 4YK5      Crystal Structures of mPGES-1 Inhibitor Complexes
Method X-ray diffraction Resolution 1.42 Å Mutation No [2]
PDB Sequence
VMSSPALPAF
16
LLCSTLLVIK
26
MYVVAIITGQ
36
VRLRKKAFAN
46
PEDALRHGGP
56

QYCRSDPDVE
66
RCLRAHRNDM
76
ETIYPFLFLG
86
FVYSFLGPNP
96
FVAWMHFLVF
106

LVGRVAHTVA
116
YLGKLRAPIR
126
SVTYTLAQLP
136
CASMALQILW
146
EAARHL
Residue
Distance (Å)
HIS102
4.399
LEU135
3.956
ALA138
3.869
SER139
2.580
Residue
Distance (Å)
LEU142
3.866
GLN143
3.281
TRP146
2.825
PDB ID: 5BQG      Crystal Structure of mPGES-1 Bound to an Inhibitor
Method X-ray diffraction Resolution 1.44 Å Mutation No [3]
PDB Sequence
SLVMSSPALP
14
AFLLCSTLLV
24
IKMYVVAIIT
34
GQVRLRKKAF
44
ANPEDALRHG
54

GPQYCRSDPD
64
VERCLRAHRN
74
DMETIYPFLF
84
LGFVYSFLGP
94
NPFVAWMHFL
104

VFLVGRVAHT
114
VAYLGKLRAP
124
IRSVTYTLAQ
134
LPCASMALQI
144
LWEAARHL
Residue
Distance (Å)
HIS102
4.497
LEU135
4.102
ALA138
3.841
SER139
2.608
Residue
Distance (Å)
LEU142
3.770
GLN143
3.323
TRP146
2.813
References  Top
REF 1 Discovery and characterization of [(cyclopentyl)ethyl]benzoic acid inhibitors of microsomal prostaglandin E synthase-1. Bioorg Med Chem Lett. 2017 Mar 15;27(6):1478-1483.
REF 2 Crystal Structures of mPGES-1 Inhibitor Complexes Form a Basis for the Rational Design of Potent Analgesic and Anti-Inflammatory Therapeutics. J Med Chem. 2015 Jun 11;58(11):4727-37.
REF 3 Discovery and Characterization of 2-Acylaminoimidazole Microsomal Prostaglandin E Synthase-1 Inhibitors. J Med Chem. 2016 Jan 14;59(1):194-205.

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