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Receptor
PDB id Resolution Class Description Source Keywords
4AL1 1.95 Å EC: 5.3.99.3 CRYSTAL STRUCTURE OF HUMAN PS-1 GSH-ANALOG COMPLEX HOMO SAPIENS ISOMERASE MEMBRANE PROTEIN LIPID BIOSYNTHESIS
Ref.: CRYSTAL STRUCTURE OF MICROSOMAL PROSTAGLANDIN E2 SY PROVIDES INSIGHT INTO DIVERSITY IN THE MAPEG SUPERF PROC.NATL.ACAD.SCI.USA V. 110 3806 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
48T A:1153;
Valid;
none;
submit data
501.552 C24 H27 N3 O7 S c1ccc...
PLM A:202;
A:203;
Invalid;
Invalid;
none;
none;
submit data
256.424 C16 H32 O2 CCCCC...
BOG A:201;
Invalid;
none;
submit data
292.369 C14 H28 O6 CCCCC...
SO4 A:204;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5BQI 1.88 Å EC: 5.3.99.3 DISCOVERY OF A POTENT AND SELECTIVE MPGES-1 INHIBITOR FOR TH TREATMENT OF PAIN HOMO SAPIENS MPGES-1 ENZYME INTEGRAL MEMBRANE PROTEIN TARGETNAME ISOMISOMERASE INHIBITOR COMPLEX
Ref.: DISCOVERY AND CHARACTERIZATION OF 2-ACYLAMINOIMIDAZ MICROSOMAL PROSTAGLANDIN E SYNTHASE-1 INHIBITORS. J.MED.CHEM. V. 59 194 2016
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4AL0 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
2 4YL3 ic50 = 3.94 uM 4U9 C23 H11 Br Cl F4 N3 c1cc(c(c(c....
3 5T36 ic50 = 0.043 uM 755 C18 H25 Cl N2 O3 CC(C)(C)C(....
4 5T37 ic50 = 0.241 uM 758 C16 H19 Cl N4 O2 CC(C)(C)C(....
5 5K0I ic50 = 0.002 uM 6PW C24 H33 N3 O3 Cc1cccc2c1....
6 5BQG ic50 = 17.4 uM 4UJ C16 H11 Cl N2 O S c1ccc(cc1)....
7 5BQI ic50 = 0.9 nM 4UL C23 H22 F5 N5 O2 Cc1c(nc([n....
8 5TL9 ic50 = 1 nM 7DN C30 H35 N3 O3 Cc1cccc2c1....
9 5BQH ic50 < 3 nM 4UK C22 H21 Cl F2 N4 O2 CC(C)C(=O)....
10 4AL1 - 48T C24 H27 N3 O7 S c1ccc(cc1)....
11 4YL0 ic50 = 1.59 uM 4DZ C23 H11 Cl N4 c1ccc2c(c1....
12 4YL1 ic50 = 2.58 uM 4U8 C28 H29 N O3 CC(C)Oc1cc....
13 4YK5 ic50 = 0.96 uM 4DV C34 H31 Cl F N O2 Cc1ccccc1c....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4BPM Ki = 2.4 nM LVJ C27 H32 Cl2 F3 N5 O4 CC(C)(C)C(....
2 4AL0 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 4YL3 ic50 = 3.94 uM 4U9 C23 H11 Br Cl F4 N3 c1cc(c(c(c....
4 5T36 ic50 = 0.043 uM 755 C18 H25 Cl N2 O3 CC(C)(C)C(....
5 5T37 ic50 = 0.241 uM 758 C16 H19 Cl N4 O2 CC(C)(C)C(....
6 5K0I ic50 = 0.002 uM 6PW C24 H33 N3 O3 Cc1cccc2c1....
7 5BQG ic50 = 17.4 uM 4UJ C16 H11 Cl N2 O S c1ccc(cc1)....
8 5BQI ic50 = 0.9 nM 4UL C23 H22 F5 N5 O2 Cc1c(nc([n....
9 5TL9 ic50 = 1 nM 7DN C30 H35 N3 O3 Cc1cccc2c1....
10 5BQH ic50 < 3 nM 4UK C22 H21 Cl F2 N4 O2 CC(C)C(=O)....
11 4AL1 - 48T C24 H27 N3 O7 S c1ccc(cc1)....
12 4YL0 ic50 = 1.59 uM 4DZ C23 H11 Cl N4 c1ccc2c(c1....
13 4YL1 ic50 = 2.58 uM 4U8 C28 H29 N O3 CC(C)Oc1cc....
14 4YK5 ic50 = 0.96 uM 4DV C34 H31 Cl F N O2 Cc1ccccc1c....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4BPM Ki = 2.4 nM LVJ C27 H32 Cl2 F3 N5 O4 CC(C)(C)C(....
2 4AL0 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
3 4YL3 ic50 = 3.94 uM 4U9 C23 H11 Br Cl F4 N3 c1cc(c(c(c....
4 5T36 ic50 = 0.043 uM 755 C18 H25 Cl N2 O3 CC(C)(C)C(....
5 5T37 ic50 = 0.241 uM 758 C16 H19 Cl N4 O2 CC(C)(C)C(....
6 5K0I ic50 = 0.002 uM 6PW C24 H33 N3 O3 Cc1cccc2c1....
7 5BQG ic50 = 17.4 uM 4UJ C16 H11 Cl N2 O S c1ccc(cc1)....
8 5BQI ic50 = 0.9 nM 4UL C23 H22 F5 N5 O2 Cc1c(nc([n....
9 5TL9 ic50 = 1 nM 7DN C30 H35 N3 O3 Cc1cccc2c1....
10 5BQH ic50 < 3 nM 4UK C22 H21 Cl F2 N4 O2 CC(C)C(=O)....
11 4AL1 - 48T C24 H27 N3 O7 S c1ccc(cc1)....
12 4YL0 ic50 = 1.59 uM 4DZ C23 H11 Cl N4 c1ccc2c(c1....
13 4YL1 ic50 = 2.58 uM 4U8 C28 H29 N O3 CC(C)Oc1cc....
14 4YK5 ic50 = 0.96 uM 4DV C34 H31 Cl F N O2 Cc1ccccc1c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 48T; Similar ligands found: 28
No: Ligand ECFP6 Tc MDL keys Tc
1 48T 1 1
2 CNZ 0.792683 0.977778
3 1R4 0.694118 0.683333
4 GSB 0.6 0.909091
5 GSO 0.593023 0.931818
6 HGD 0.56962 0.72
7 AHE 0.556962 0.804348
8 GSM 0.544304 0.787234
9 GS8 0.531646 0.692308
10 GDS 0.531646 0.72
11 GVX 0.515464 0.795918
12 0HH 0.511111 0.711538
13 GBI 0.510638 0.816327
14 GTB 0.5 0.666667
15 TGG 0.482759 0.765957
16 GSH 0.481013 0.8
17 GPS 0.479592 0.823529
18 GPR 0.479592 0.823529
19 GIP 0.454545 0.609375
20 GSF 0.452381 0.610169
21 GBP 0.45 0.609375
22 GNB 0.446602 0.609375
23 BOB 0.44 0.685185
24 LZ6 0.439252 0.727273
25 GAZ 0.415094 0.714286
26 VWW 0.40404 0.909091
27 GBX 0.4 0.792453
28 GTX 0.4 0.698113
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5BQI; Ligand: GSH; Similar sites found with APoc: 114
This union binding pocket(no: 1) in the query (biounit: 5bqi.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 3O01 DXC None
2 2WOR 2AN None
3 1R6N 434 None
4 5M36 9SZ None
5 5V4R MGT None
6 5NNT DPV None
7 3KPE TM3 None
8 3KP6 SAL None
9 4OAS 2SW None
10 3KO0 TFP None
11 2VWA PTY None
12 4LWU 20U None
13 5M37 9SZ None
14 1HBK MYR None
15 3GF2 SAL None
16 4V1F BQ1 None
17 5X4Q 7Z6 None
18 1M2Z BOG 1.2987
19 1I0B PEL 1.2987
20 4IBF 1D5 1.55039
21 4WGF HX2 1.94805
22 1E4I NFG 1.94805
23 6EVN PRO PRO GLY PRO ALA GLY PRO PRO GLY 1.96078
24 4ZGM 32M 2.45902
25 6BR8 6OU 2.5974
26 5N26 73M 2.5974
27 4K10 NI9 2.5974
28 2JHP GUN 2.5974
29 5N26 CPT 2.5974
30 1GEG GLC 3.24675
31 1TV5 N8E 3.24675
32 6BR9 6OU 3.24675
33 1XQP 8HG 3.8961
34 4V3I ASP LEU THR ARG PRO 3.8961
35 3EYK EYK 3.8961
36 4UMJ BFQ 3.8961
37 1U25 IHS 3.8961
38 4KVL PLM 3.8961
39 5OCA 9QZ 3.96825
40 1JGS SAL 4.34783
41 6CB2 OLC 4.54545
42 6CS8 F9Y 4.54545
43 1ZED PNP 4.54545
44 4G86 BNT 4.54545
45 2V5E SCR 4.54545
46 5CX6 CDP 4.54545
47 5IM3 DTP 4.54545
48 4IA6 EIC 4.54545
49 4NTO 1PW 4.54545
50 2VCN ISZ 5.19481
51 6CGN DA 5.19481
52 4OAR 2S0 5.19481
53 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 5.84416
54 1FX8 BOG 5.84416
55 5LX9 OLB 5.84416
56 5AZC PGT 5.84416
57 2GWH PCI 5.84416
58 5V3Y 5V8 5.84416
59 1XPJ TLA 6.34921
60 6GD6 EVB 6.48148
61 5W7B MYR 6.49351
62 6DIO CIT 6.49351
63 2BHW NEX 6.49351
64 2RH1 CLR 6.49351
65 6A0S NDP 6.49351
66 3HP9 CF1 6.49351
67 2YLD CMO 7.08661
68 3X01 AMP 7.14286
69 6BMS POV 7.14286
70 1XVB 3BR 7.14286
71 2O1V ADP 7.14286
72 1NU4 MLA 7.2165
73 5CHR 4NC 7.29927
74 3FAL REA 7.5188
75 3TDC 0EU 7.79221
76 5XJ7 87O 7.79221
77 4YSX E23 7.79221
78 5C9J DAO 8.08081
79 4DE3 DN8 8.44156
80 5OLK DTP 8.44156
81 4OKD GLC GLC GLC 8.44156
82 5TVI O8N 8.69565
83 5TVI MYR 8.69565
84 2BCG GER 9.09091
85 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 9.09091
86 1NF8 BOG 9.09091
87 2C9E PID 9.09091
88 4TV1 36M 9.09091
89 2BJ4 OHT 9.09091
90 5UGW GSH 9.74026
91 4URX FK1 9.74026
92 1ZPD CIT 9.74026
93 1LNX URI 9.87654
94 1S8G DAO 9.91736
95 1DTL BEP 10.3896
96 3N7S 3N7 11.4583
97 4F4S EFO 11.8421
98 3W54 RNB 12.3377
99 5LWY OLB 13.4454
100 2AK3 AMP 14.2857
101 3B6C SDN 14.9351
102 6B21 C9V 15.5844
103 2Y69 CHD 16.2791
104 5W97 CHD 17.8571
105 5ZCO CHD 17.8571
106 5Z84 CHD 17.8571
107 2XRH NIO 18
108 2HHP FLC 18.8312
109 5EY0 GTP 18.8312
110 4I67 G G G RPC 19.5402
111 3LEO GSH 21.9355
112 4OGQ UMQ 22.5806
113 4OGQ SQD 22.5806
114 4OGQ 7PH 22.5806
Pocket No.: 2; Query (leader) PDB : 5BQI; Ligand: GSH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5bqi.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5BQI; Ligand: GSH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5bqi.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5BQI; Ligand: 4UL; Similar sites found with APoc: 114
This union binding pocket(no: 4) in the query (biounit: 5bqi.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 3O01 DXC None
2 2WOR 2AN None
3 1R6N 434 None
4 5M36 9SZ None
5 5V4R MGT None
6 5NNT DPV None
7 3KPE TM3 None
8 3KP6 SAL None
9 4OAS 2SW None
10 3KO0 TFP None
11 2VWA PTY None
12 4LWU 20U None
13 5M37 9SZ None
14 1HBK MYR None
15 3GF2 SAL None
16 4V1F BQ1 None
17 5X4Q 7Z6 None
18 1M2Z BOG 1.2987
19 1I0B PEL 1.2987
20 4IBF 1D5 1.55039
21 4WGF HX2 1.94805
22 1E4I NFG 1.94805
23 6EVN PRO PRO GLY PRO ALA GLY PRO PRO GLY 1.96078
24 4ZGM 32M 2.45902
25 6BR8 6OU 2.5974
26 5N26 73M 2.5974
27 4K10 NI9 2.5974
28 2JHP GUN 2.5974
29 5N26 CPT 2.5974
30 1GEG GLC 3.24675
31 1TV5 N8E 3.24675
32 6BR9 6OU 3.24675
33 1XQP 8HG 3.8961
34 4V3I ASP LEU THR ARG PRO 3.8961
35 3EYK EYK 3.8961
36 4UMJ BFQ 3.8961
37 1U25 IHS 3.8961
38 4KVL PLM 3.8961
39 5OCA 9QZ 3.96825
40 1JGS SAL 4.34783
41 6CB2 OLC 4.54545
42 6CS8 F9Y 4.54545
43 1ZED PNP 4.54545
44 4G86 BNT 4.54545
45 2V5E SCR 4.54545
46 5CX6 CDP 4.54545
47 5IM3 DTP 4.54545
48 4IA6 EIC 4.54545
49 4NTO 1PW 4.54545
50 2VCN ISZ 5.19481
51 6CGN DA 5.19481
52 4OAR 2S0 5.19481
53 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 5.84416
54 1FX8 BOG 5.84416
55 5LX9 OLB 5.84416
56 5AZC PGT 5.84416
57 2GWH PCI 5.84416
58 5V3Y 5V8 5.84416
59 1XPJ TLA 6.34921
60 6GD6 EVB 6.48148
61 5W7B MYR 6.49351
62 6DIO CIT 6.49351
63 2BHW NEX 6.49351
64 2RH1 CLR 6.49351
65 6A0S NDP 6.49351
66 3HP9 CF1 6.49351
67 2YLD CMO 7.08661
68 3X01 AMP 7.14286
69 6BMS POV 7.14286
70 1XVB 3BR 7.14286
71 2O1V ADP 7.14286
72 1NU4 MLA 7.2165
73 5CHR 4NC 7.29927
74 3FAL REA 7.5188
75 3TDC 0EU 7.79221
76 5XJ7 87O 7.79221
77 4YSX E23 7.79221
78 5C9J DAO 8.08081
79 4DE3 DN8 8.44156
80 5OLK DTP 8.44156
81 4OKD GLC GLC GLC 8.44156
82 5TVI O8N 8.69565
83 5TVI MYR 8.69565
84 2BCG GER 9.09091
85 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 9.09091
86 1NF8 BOG 9.09091
87 2C9E PID 9.09091
88 4TV1 36M 9.09091
89 2BJ4 OHT 9.09091
90 5UGW GSH 9.74026
91 4URX FK1 9.74026
92 1ZPD CIT 9.74026
93 1LNX URI 9.87654
94 1S8G DAO 9.91736
95 1DTL BEP 10.3896
96 3N7S 3N7 11.4583
97 4F4S EFO 11.8421
98 3W54 RNB 12.3377
99 5LWY OLB 13.4454
100 2AK3 AMP 14.2857
101 3B6C SDN 14.9351
102 6B21 C9V 15.5844
103 2Y69 CHD 16.2791
104 5W97 CHD 17.8571
105 5ZCO CHD 17.8571
106 5Z84 CHD 17.8571
107 2XRH NIO 18
108 2HHP FLC 18.8312
109 5EY0 GTP 18.8312
110 4I67 G G G RPC 19.5402
111 3LEO GSH 21.9355
112 4OGQ UMQ 22.5806
113 4OGQ SQD 22.5806
114 4OGQ 7PH 22.5806
Pocket No.: 5; Query (leader) PDB : 5BQI; Ligand: 4UL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 5bqi.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5BQI; Ligand: 4UL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 5bqi.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
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