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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: 26
This union binding pocket(no: 1) in the query (biounit: 4bpm.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 4FR3 0V4 None
2 5ET3 60C None
3 2VWA PTY None
4 1R6N 434 1.68539
5 3KDU NKS 2.80899
6 1XX4 BAM 2.80899
7 2WR1 NAG 3.37079
8 2E2R 2OH 3.37079
9 3AI3 SOE 3.93258
10 2V5E SCR 3.93258
11 5OCA 9QZ 3.96825
12 4ZBR NPS 5.05618
13 4ZBR DIF 5.05618
14 1XZ3 ICF 5.17241
15 4UCC ZKW 5.61798
16 2ZCQ B65 6.17978
17 5N26 CPT 6.74157
18 4RW3 TDA 7.30337
19 5C1M OLC 7.43243
20 5LX9 OLB 9.55056
21 2HHP FLC 14.0449
22 3W5N RAM 14.6067
23 5UGW GSH 16.2921
24 4OGQ 2WD 22.5806
25 1NU4 MLA 25.7732
26 3LEO GSH 36.7742
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: 15
This union binding pocket(no: 4) in the query (biounit: 4bpm.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 5M36 9SZ None
2 4FR3 0V4 None
3 1R6N 434 1.68539
4 1E4I NFG 2.24719
5 1TV5 N8E 2.80899
6 3TDC 0EU 3.37079
7 6CB2 OLC 4.49438
8 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 5.05618
9 5W7B MYR 5.61798
10 6BMS POV 6.17978
11 2HHP FLC 14.0449
12 2Y69 CHD 16.2791
13 5Z84 CHD 16.4706
14 5ZCO CHD 16.4706
15 1NU4 MLA 25.7732
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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