Binding Site Information of Target

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Target 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
Drug Binding Sites of Target  Top
Ligand Name: Glutathione Ligand Info
Structure Description Crystal structure of Human PS-1 PDB:4AL0
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)
ARG70
3.630
ARG73
2.886
ASN74
2.878
GLU77
2.914
HIS113
2.872
Residue
Distance (Å)
TYR117
2.592
ARG126
2.887
SER127
3.056
TYR130
3.173
Click to View More Binding Site Information of This Target and Ligand Pair
Ligand Name: B-Octylglucoside Ligand Info
Structure Description Crystal structure of Human PS-1 PDB:4AL0
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
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Ligand Name: Cysteine Sulfenic Acid Ligand Info
Structure Description crystal structure of mPGES-1 bound to inhibitor PDB:5TL9
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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CSO or .CSO2 or .CSO3 or :3CSO;style chemicals stick;color identity;select .A:44 or .A:45 or .A:46 or .A:47 or .A:50 or .A:55 or .A:56 or .A:57 or .A:58 or .A:60 or .A:61; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PHE44
3.312
ALA45
3.736
ASN46
3.640
PRO47
3.656
ALA50
3.415
GLY55
4.454
Residue
Distance (Å)
PRO56
3.175
GLN57
3.300
TYR58
1.336
ARG60
1.330
SER61
4.745
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Ligand Name: DG031 Ligand Info
Structure Description Crystal Structure of mPGES-1 bound to DG-031 PDB:6VL4
Method X-ray diffraction Resolution 1.40 Å Mutation No [3]
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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QY1 or .QY12 or .QY13 or :3QY1;style chemicals stick;color identity;select .A:126 or .A:127 or .A:130 or .A:131 or .A:134 or .A:135 or .A:138; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ARG126
3.005
SER127
2.766
TYR130
3.356
THR131
3.540
Residue
Distance (Å)
GLN134
3.545
LEU135
4.522
ALA138
3.773
Ligand Name: Imidazole benzamide derivative 1 Ligand Info
Structure Description Discovery of a Potent and Selective mPGES-1 Inhibitor for the Treatment of Pain PDB:5BQI
Method X-ray diffraction Resolution 1.88 Å Mutation No [4]
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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4UL or .4UL2 or .4UL3 or :34UL;style chemicals stick;color identity;select .A:123 or .A:124 or .A:126 or .A:127 or .A:128 or .A:130 or .A:131 or .A:132; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ALA123
3.374
PRO124
3.413
ARG126
4.234
SER127
2.813
Residue
Distance (Å)
VAL128
3.784
TYR130
4.055
THR131
3.808
LEU132
3.477
Ligand Name: L-Gamma-Glutamyl-S-(2-Biphenyl-4-Yl-2-Oxoethyl)-L-Cysteinylglycine Ligand Info
Structure Description Crystal structure of Human PS-1 GSH-analog complex PDB:4AL1
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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .48T or .48T2 or .48T3 or :348T;style chemicals stick;color identity;select .A:70 or .A:71 or .A:73 or .A:74 or .A:77 or .A:113 or .A:117 or .A:126 or .A:127 or .A:130 or .A:131 or .A:134 or .A:138; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ARG70
3.496
ALA71
4.996
ARG73
4.917
ASN74
2.750
GLU77
2.900
HIS113
2.927
TYR117
2.606
Residue
Distance (Å)
ARG126
2.844
SER127
3.570
TYR130
3.292
THR131
3.416
GLN134
3.798
ALA138
4.638
Ligand Name: 2-{2-[(1s,2s)-2-{[1-(8-Methylquinolin-2-Yl)piperidine-4-Carbonyl]amino}cyclopentyl]ethyl}benzoic Acid Ligand Info
Structure Description crystal structure of mPGES-1 bound to inhibitor PDB:5TL9
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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7DN or .7DN2 or .7DN3 or :37DN;style chemicals stick;color identity;select .A:28 or .A:31 or .A:32 or .A:35 or .A:36 or .A:38 or .A:39 or .A:44 or .A:49 or .A:52 or .A:53; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
TYR28
3.589
ALA31
3.851
ILE32
3.764
GLY35
3.325
GLN36
4.204
ARG38
3.939
Residue
Distance (Å)
LEU39
3.959
PHE44
3.742
ASP49
4.600
ARG52
2.733
HIS53
3.473
Ligand Name: Hexyl beta-D-glucopyranoside Ligand Info
Structure Description crystal structure of mPGES-1 bound to inhibitor PDB:5TL9
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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JZR or .JZR2 or .JZR3 or :3JZR;style chemicals stick;color identity;select .A:102 or .A:135 or .A:138 or .A:139 or .A:142 or .A:143 or .A:146; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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
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Ligand Name: 1,5-Anhydro-2,3,4-Trideoxy-3-{[(4s)-3,3-Dimethyl-1-(8-Methylquinolin-2-Yl)piperidine-4-Carbonyl]amino}-D-Erythro-Hexitol Ligand Info
Structure Description mpges1 bound to an inhibitor PDB:5K0I
Method X-ray diffraction Resolution 1.30 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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6PW or .6PW2 or .6PW3 or :36PW;style chemicals stick;color identity;select .A:126 or .A:127 or .A:130 or .A:131 or .A:134 or .A:138; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ARG126
4.573
SER127
3.744
TYR130
3.357
Residue
Distance (Å)
THR131
3.403
GLN134
3.638
ALA138
4.216
Ligand Name: 4-Chloro-2-[({(1s,2s)-2-[(2,2-Dimethylpropanoyl)amino]cyclopentyl}methyl)amino]benzoic Acid Ligand Info
Structure Description Crystal structure of mPGES-1 bound to inhibitor PDB:5T36
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
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .755 or .7552 or .7553 or :3755;style chemicals stick;color identity;select .A:124 or .A:126 or .A:127 or .A:128 or .A:130 or .A:131; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO124
3.622
ARG126
4.895
SER127
3.510
Residue
Distance (Å)
VAL128
3.933
TYR130
4.074
THR131
3.166
Ligand Name: 2-(2-Methoxyethoxy)ethanol Ligand Info
Structure Description Crystal Structures of mPGES-1 Inhibitor Complexes PDB:4YK5
Method X-ray diffraction Resolution 1.42 Å Mutation No [6]
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
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PG0 or .PG02 or .PG03 or :3PG0;style chemicals stick;color identity;select .A:33 or .A:37 or .A:40 or .A:64 or .A:67 or .A:68 or .A:118 or .A:120; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ILE33
3.691
VAL37
4.151
ARG40
4.875
ASP64
3.979
Residue
Distance (Å)
ARG67
3.679
CYS68
3.970
LEU118
3.729
LYS120
4.332
Ligand Name: 3-[1-(4-Chlorobenzyl)-5-(2-Fluoro-2'-Methylbiphenyl-4-Yl)-3-Methyl-1h-Indol-2-Yl]-2,2-Dimethylpropanoic Acid Ligand Info
Structure Description Crystal Structures of mPGES-1 Inhibitor Complexes PDB:4YK5
Method X-ray diffraction Resolution 1.42 Å Mutation No [6]
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
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4DV or .4DV2 or .4DV3 or :34DV;style chemicals stick;color identity;select .A:124 or .A:126 or .A:127 or .A:128 or .A:130 or .A:131 or .A:134 or .A:135 or .A:138; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO124
3.529
ARG126
4.674
SER127
3.728
VAL128
3.970
TYR130
3.403
Residue
Distance (Å)
THR131
3.272
GLN134
3.323
LEU135
3.928
ALA138
3.640
Ligand Name: 2-chloro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide Ligand Info
Structure Description Crystal Structure of mPGES-1 Bound to an Inhibitor PDB:5BQG
Method X-ray diffraction Resolution 1.44 Å Mutation No [4]
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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4UJ or .4UJ2 or .4UJ3 or :34UJ;style chemicals stick;color identity;select .A:123 or .A:124 or .A:126 or .A:127 or .A:128 or .A:131; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ALA123
4.242
PRO124
3.580
ARG126
4.131
Residue
Distance (Å)
SER127
3.398
VAL128
3.842
THR131
3.709
Ligand Name: 2-(2-Hydroxyethoxy)acetaldehyde Ligand Info
Structure Description Discovery of a Potent and Selective mPGES-1 Inhibitor for the Treatment of Pain PDB:5BQH
Method X-ray diffraction Resolution 1.60 Å Mutation No [4]
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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1KA or .1KA2 or .1KA3 or :31KA;style chemicals stick;color identity;select .A:33 or .A:37 or .A:64 or .A:67 or .A:68 or .A:118 or .A:120; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ILE33
3.976
VAL37
4.123
ASP64
3.951
ARG67
3.796
Residue
Distance (Å)
CYS68
3.984
LEU118
3.656
LYS120
4.381
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Ligand Name: N-[4-(4-Chlorophenyl)-1h-Imidazol-2-Yl]-2-(Difluoromethyl)-5-{[(2-Methylpropanoyl)amino]methyl}benzamide Ligand Info
Structure Description Discovery of a Potent and Selective mPGES-1 Inhibitor for the Treatment of Pain PDB:5BQH
Method X-ray diffraction Resolution 1.60 Å Mutation No [4]
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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4UK or .4UK2 or .4UK3 or :34UK;style chemicals stick;color identity;select .A:123 or .A:124 or .A:126 or .A:127 or .A:128 or .A:130 or .A:131 or .A:132; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ALA123
3.383
PRO124
3.422
ARG126
4.360
SER127
2.825
Residue
Distance (Å)
VAL128
3.696
TYR130
3.924
THR131
3.803
LEU132
4.271
Ligand Name: BenzaMide, 2-chloro-5-[[(2,2-diMethyl-1-oxopropyl)aMino]Methyl]-N-1H-iMidazol-2-yl- Ligand Info
Structure Description crystal structure of mPGES-1 bound to inhibitor PDB:5T37
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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .758 or .7582 or .7583 or :3758;style chemicals stick;color identity;select .A:123 or .A:124 or .A:126 or .A:127 or .A:128 or .A:130 or .A:131; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ALA123
3.598
PRO124
3.308
ARG126
4.086
SER127
2.789
Residue
Distance (Å)
VAL128
3.883
TYR130
3.824
THR131
3.814
Ligand Name: 5-(4-Tert-Butylphenyl)-1-[4-(Propan-2-Yloxy)phenyl]-1h-Indole-2-Carboxylic Acid Ligand Info
Structure Description Crystal Structures of mPGES-1 Inhibitor Complexes PDB:4YL1
Method X-ray diffraction Resolution 1.41 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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4U8 or .4U82 or .4U83 or :34U8;style chemicals stick;color identity;select .A:124 or .A:126 or .A:127 or .A:128 or .A:131 or .A:132 or .A:135; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
PRO124
3.651
ARG126
4.782
SER127
3.319
VAL128
3.775
Residue
Distance (Å)
THR131
3.660
LEU132
4.034
LEU135
3.778
Ligand Name: 5-[4-Bromo-2-(2-Chloro-6-Fluorophenyl)-1h-Imidazol-5-Yl]-2-{[4-(Trifluoromethyl)phenyl]ethynyl}pyridine Ligand Info
Structure Description Crystal Structures of mPGES-1 Inhibitor Complexes PDB:4YL3
Method X-ray diffraction Resolution 1.41 Å Mutation No [6]
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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set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4U9 or .4U92 or .4U93 or :34U9;style chemicals stick;color identity;select .A:123 or .A:124 or .A:126 or .A:127 or .A:128 or .A:131 or .A:132 or .A:135; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ALA123
4.173
PRO124
3.670
ARG126
4.432
SER127
2.568
Residue
Distance (Å)
VAL128
3.686
THR131
2.958
LEU132
3.908
LEU135
3.095
Ligand Name: 2-(9-Chloro-1h-Phenanthro[9,10-D]imidazol-2-Yl)benzene-1,3-Dicarbonitrile Ligand Info
Structure Description Crystal Structures of mPGES-1 Inhibitor Complexes PDB:4YL0
Method X-ray diffraction Resolution 1.52 Å Mutation No [6]
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
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4DZ or .4DZ2 or .4DZ3 or :34DZ;style chemicals stick;color identity;select .A:123 or .A:124 or .A:126 or .A:127 or .A:128 or .A:131; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ALA123
3.547
PRO124
3.641
ARG126
4.422
Residue
Distance (Å)
SER127
3.179
VAL128
3.967
THR131
3.249
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
Structure Description Crystal structure of a human integral membrane enzyme PDB:4BPM
Method X-ray diffraction Resolution 2.08 Å Mutation Yes [7]
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
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LVJ or .LVJ2 or .LVJ3 or :3LVJ;style chemicals stick;color identity;select .A:123 or .A:124 or .A:126 or .A:127 or .A:128 or .A:130 or .A:131 or .A:132; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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
Click to View More Binding Site Information of This Target and Ligand Pair
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 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 4 Discovery and Characterization of 2-Acylaminoimidazole Microsomal Prostaglandin E Synthase-1 Inhibitors. J Med Chem. 2016 Jan 14;59(1):194-205.
REF 5 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 6 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 7 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.

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