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 B-Octylglucoside Ligand Info
Canonical SMILES CCCCCCCCOC1C(C(C(C(O1)CO)O)O)O
InChI 1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1
InChIKey HEGSGKPQLMEBJL-RKQHYHRCSA-N
PubChem Compound ID 62852
Drug Binding Sites of Target  Top
PDB ID: 4AL0      Crystal structure of Human PS-1
Method X-ray diffraction Resolution 1.16 Å Mutation No [1]
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)
LYS26
3.816
VAL29
3.735
ILE33
3.976
HIS102
4.453
THR114
4.002
VAL115
4.178
LEU118
2.762
GLY119
3.520
Residue
Distance (Å)
LYS120
3.574
LEU135
4.168
ALA138
3.431
SER139
2.615
LEU142
4.076
GLN143
3.157
TRP146
2.963
PDB ID: 4AL1      Crystal structure of Human PS-1 GSH-analog complex
Method X-ray diffraction Resolution 1.95 Å Mutation No [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
RHL
Residue
Distance (Å)
ALA123
3.847
PRO124
3.794
Residue
Distance (Å)
ARG126
4.349
SER127
3.332
PDB ID: 5TL9      crystal structure of mPGES-1 bound to inhibitor
Method X-ray diffraction Resolution 1.20 Å Mutation No [2]
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)
LYS26
3.810
VAL29
3.759
VAL30
4.979
ILE33
3.966
THR114
3.862
Residue
Distance (Å)
VAL115
4.119
LEU118
2.711
GLY119
3.399
LYS120
3.432
PDB ID: 5K0I      mpges1 bound to an inhibitor
Method X-ray diffraction Resolution 1.30 Å Mutation No [3]
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
Click to Show 3D Structure of This Binding Site
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Residue
Distance (Å)
LYS26
3.797
VAL29
3.781
ILE33
4.023
HIS102
4.554
THR114
3.880
VAL115
4.113
LEU118
2.730
GLY119
3.484
Residue
Distance (Å)
LYS120
3.478
LEU135
3.975
ALA138
3.834
SER139
2.609
LEU142
3.888
GLN143
3.334
TRP146
2.850
PDB ID: 5T36      Crystal structure of mPGES-1 bound to inhibitor
Method X-ray diffraction Resolution 1.40 Å Mutation No [2]
PDB Sequence
LVMSSPALPA
15
FLLCSTLLVI
25
KMYVVAIITG
35
QVRLRKKAFA
45
NPEDALRHGG
55

PQYCRSDPDV
65
ERCLRAHRND
75
METIYPFLFL
85
GFVYSFLGPN
95
PFVAWMHFLV
105

FLVGRVAHTV
115
AYLGKLRAPI
125
RSVTYTLAQL
135
PCASMALQIL
145
WEAARHL
Click to Show 3D Structure of This Binding Site
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Residue
Distance (Å)
LYS26
3.814
VAL29
3.871
VAL30
4.804
ILE33
3.923
HIS102
4.520
THR114
3.850
VAL115
4.137
LEU118
2.727
Residue
Distance (Å)
GLY119
3.352
LYS120
3.509
LEU135
3.988
ALA138
4.084
SER139
2.630
LEU142
3.968
GLN143
3.328
TRP146
2.908
PDB ID: 6VL4      Crystal Structure of mPGES-1 bound to DG-031
Method X-ray diffraction Resolution 1.40 Å Mutation No [4]
PDB Sequence
SPALPAFLLC
19
STLLVIKMYV
29
VAIITGQVRL
39
RKKAFANPED
49
ALRHGGPQYR
60

SDPDVERCLR
70
AHRNDMETIY
80
PFLFLGFVYS
90
FLGPNPFVAW
100
MHFLVFLVGR
110

VAHTVAYLGK
120
LRAPIRSVTY
130
TLAQLPCASM
140
ALQILWEAAR
150
HL
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Residue
Distance (Å)
LYS26
3.838
VAL29
3.813
ILE33
4.233
THR114
3.850
Residue
Distance (Å)
VAL115
4.056
LEU118
2.727
GLY119
3.432
LYS120
3.678
PDB ID: 4YK5      Crystal Structures of mPGES-1 Inhibitor Complexes
Method X-ray diffraction Resolution 1.42 Å Mutation No [5]
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
Click to Show 3D Structure of This Binding Site
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Residue
Distance (Å)
LYS26
3.816
VAL29
3.733
ILE33
3.994
THR114
3.885
Residue
Distance (Å)
VAL115
4.074
LEU118
2.790
GLY119
3.663
LYS120
3.510
PDB ID: 5BQG      Crystal Structure of mPGES-1 Bound to an Inhibitor
Method X-ray diffraction Resolution 1.44 Å Mutation No [6]
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
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Residue
Distance (Å)
LYS26
3.810
VAL29
3.753
ILE33
4.079
THR114
3.876
Residue
Distance (Å)
VAL115
4.143
LEU118
2.734
GLY119
3.414
LYS120
3.569
PDB ID: 5BQH      Discovery of a Potent and Selective mPGES-1 Inhibitor for the Treatment of Pain
Method X-ray diffraction Resolution 1.60 Å Mutation No [6]
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
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Residue
Distance (Å)
LYS26
3.750
VAL29
3.873
VAL30
4.881
ILE33
3.925
HIS102
4.369
THR114
3.952
VAL115
4.096
LEU118
2.673
Residue
Distance (Å)
GLY119
3.371
LYS120
3.458
LEU135
4.480
ALA138
4.074
SER139
2.615
LEU142
4.008
GLN143
3.369
TRP146
2.894
PDB ID: 5T37      crystal structure of mPGES-1 bound to inhibitor
Method X-ray diffraction Resolution 1.76 Å Mutation No [2]
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
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Residue
Distance (Å)
LYS26
3.807
VAL29
3.859
VAL30
4.897
ILE33
3.897
HIS102
4.340
THR114
3.971
VAL115
4.122
LEU118
2.676
Residue
Distance (Å)
GLY119
3.379
LYS120
3.469
LEU135
3.837
ALA138
3.842
SER139
2.687
LEU142
3.613
GLN143
3.386
TRP146
2.782
PDB ID: 5BQI      Discovery of a Potent and Selective mPGES-1 Inhibitor for the Treatment of Pain
Method X-ray diffraction Resolution 1.88 Å Mutation No [6]
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
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Residue
Distance (Å)
LYS26
3.722
VAL29
3.979
ILE33
4.087
HIS102
4.350
THR114
4.046
VAL115
4.135
LEU118
2.731
GLY119
3.757
Residue
Distance (Å)
LYS120
3.406
LEU135
4.340
ALA138
4.311
SER139
2.572
LEU142
3.809
GLN143
3.336
TRP146
2.887
PDB ID: 4YL1      Crystal Structures of mPGES-1 Inhibitor Complexes
Method X-ray diffraction Resolution 1.41 Å Mutation No [5]
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
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Residue
Distance (Å)
LYS26
3.774
VAL29
3.725
ILE33
3.985
HIS102
4.436
THR114
3.959
VAL115
4.164
LEU118
2.720
GLY119
3.419
Residue
Distance (Å)
LYS120
3.501
LEU135
4.016
ALA138
3.841
SER139
2.550
LEU142
3.956
GLN143
3.255
TRP146
2.789
PDB ID: 4YL3      Crystal Structures of mPGES-1 Inhibitor Complexes
Method X-ray diffraction Resolution 1.41 Å Mutation No [5]
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
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Residue
Distance (Å)
LYS26
3.696
VAL29
3.827
VAL30
4.820
ILE33
4.055
HIS102
4.351
THR114
3.863
VAL115
4.207
LEU118
2.727
Residue
Distance (Å)
GLY119
3.400
LYS120
3.446
LEU135
3.970
ALA138
3.853
SER139
2.579
LEU142
3.927
GLN143
3.238
TRP146
2.757
PDB ID: 4YL0      Crystal Structures of mPGES-1 Inhibitor Complexes
Method X-ray diffraction Resolution 1.52 Å Mutation No [5]
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
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Residue
Distance (Å)
LYS26
3.758
VAL29
3.811
VAL30
4.896
ILE33
3.969
HIS102
4.414
THR114
3.980
VAL115
4.127
LEU118
2.692
Residue
Distance (Å)
GLY119
3.359
LYS120
3.431
LEU135
4.378
ALA138
3.909
SER139
2.570
LEU142
3.436
GLN143
3.399
TRP146
2.741
References  Top
REF 1 Crystal structure of microsomal prostaglandin E2 synthase provides insight into diversity in the MAPEG superfamily. Proc Natl Acad Sci U S A. 2013 Mar 5;110(10):3806-11.
REF 2 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 3 Characterization of 3,3-dimethyl substituted N-aryl piperidines as potent microsomal prostaglandin E synthase-1 inhibitors. Bioorg Med Chem Lett. 2016 Oct 1;26(19):4824-4828.
REF 4 Structure-based, multi-targeted drug discovery approach to eicosanoid inhibition: Dual inhibitors of mPGES-1 and 5-lipoxygenase activating protein (FLAP). Biochim Biophys Acta Gen Subj. 2021 Feb;1865(2):129800.
REF 5 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 6 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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