Receptor
PDB id Resolution Class Description Source Keywords
4BPM 2.08 Å EC: 5.3.99.3 CRYSTAL STRUCTURE OF A HUMAN INTEGRAL MEMBRANE ENZYME HOMO SAPIENS, SYNTHETIC CONSTRUCT ISOMERASE CANCER DRUG TARGET IN MESO CRYSTALLIZATION INFLAMMATION INHIBITOR LEUKOTRIENE C4 SYNTHASE LIPID METMEMBRANE-ASSOCIATED PROTEINS IN EICOSANOID AND GLUTATHIONE METABOLISM MAPAG MEMBRANE PROTEIN MPGES1 PAIN MICROCRYANOMALOUS DISPERSION SULFUR-SAD S-SAD
Ref.: CRYSTALLIZING MEMBRANE PROTEINS IN THE LIPIDIC MESO EXPERIENCE WITH HUMAN PROSTAGLANDIN E2 SYNTHASE 1 A EVOLVING STRATEGY. CRYST.GROWTH DES. V. 14 2034 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LVJ A:1173;
Valid;
none;
Ki = 2.4 nM
618.475 C27 H32 Cl2 F3 N5 O4 CC(C)...
GSH A:1172;
Valid;
none;
submit data
307.323 C10 H17 N3 O6 S C(CC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4BPM 2.08 Å EC: 5.3.99.3 CRYSTAL STRUCTURE OF A HUMAN INTEGRAL MEMBRANE ENZYME HOMO SAPIENS, SYNTHETIC CONSTRUCT ISOMERASE CANCER DRUG TARGET IN MESO CRYSTALLIZATION INFLAMMATION INHIBITOR LEUKOTRIENE C4 SYNTHASE LIPID METMEMBRANE-ASSOCIATED PROTEINS IN EICOSANOID AND GLUTATHIONE METABOLISM MAPAG MEMBRANE PROTEIN MPGES1 PAIN MICROCRYANOMALOUS DISPERSION SULFUR-SAD S-SAD
Ref.: CRYSTALLIZING MEMBRANE PROTEINS IN THE LIPIDIC MESO EXPERIENCE WITH HUMAN PROSTAGLANDIN E2 SYNTHASE 1 A EVOLVING STRATEGY. CRYST.GROWTH DES. V. 14 2034 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4BPM Ki = 2.4 nM LVJ C27 H32 Cl2 F3 N5 O4 CC(C)(C)C(....
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: LVJ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 LVJ 1 1
Ligand no: 2; Ligand: GSH; Similar ligands found: 51
No: Ligand ECFP6 Tc MDL keys Tc
1 GSH 1 1
2 HCG 0.75 0.973684
3 HGS 0.730769 0.925
4 GSM 0.690909 0.878049
5 GS8 0.672727 0.840909
6 GDS 0.672727 0.837209
7 GTS 0.672727 0.660714
8 GSF 0.660714 0.72549
9 AHE 0.649123 0.9
10 3GC 0.645833 0.918919
11 HGD 0.637931 0.837209
12 GCG 0.6 0.860465
13 KGT 0.592593 0.923077
14 TGG 0.587302 0.9
15 BWS 0.581818 0.871795
16 TS5 0.573529 0.880952
17 GSB 0.528571 0.878049
18 0HH 0.528571 0.782609
19 GSO 0.521127 0.857143
20 BOB 0.493506 0.75
21 GTB 0.493333 0.631579
22 GBI 0.486842 0.782609
23 48T 0.481013 0.8
24 GTD 0.480519 0.6
25 ESG 0.480519 0.62069
26 L9X 0.480519 0.62069
27 1R4 0.474359 0.62069
28 GIP 0.474359 0.6
29 GBP 0.468354 0.6
30 GPS 0.468354 0.72
31 GPR 0.468354 0.72
32 GAZ 0.457831 0.679245
33 GVX 0.45679 0.8
34 HFV 0.447761 0.8
35 ASV 0.446154 0.9
36 GNB 0.445783 0.6
37 VB1 0.444444 0.9
38 W05 0.444444 0.923077
39 LZ6 0.436782 0.692308
40 ACV 0.430769 0.878049
41 CDH 0.424242 0.818182
42 BCV 0.424242 0.9
43 2G2 0.42029 0.615385
44 HGA 0.42 0.622222
45 MEQ 0.411765 0.658537
46 M8F 0.411765 0.837209
47 TS4 0.410256 0.804348
48 M9F 0.405797 0.837209
49 KKA 0.4 0.894737
50 ACW 0.4 0.8
51 M2W 0.4 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4BPM; 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: 1) in the query (biounit: 4bpm.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4BPM; 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: 4bpm.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4BPM; 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: 4bpm.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4BPM; Ligand: LVJ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4bpm.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4BPM; Ligand: LVJ; 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: 4bpm.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4BPM; Ligand: LVJ; 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: 4bpm.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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