Receptor
PDB id Resolution Class Description Source Keywords
7BQ0 1.77 Å NON-ENZYME: SIGNAL_HORMONE X-RAY STRUCTURE OF HUMAN PPARALPHA LIGAND BINDING DOMAIN-FEN ACID-SRC1 COACTIVATOR PEPTIDE CO-CRYSTALS OBTAINED BY DELIPA ND CO-CRYSTALLIZATION HOMO SAPIENS NUCLEAR RECEPTOR PROTEIN-LIGAND COMPLEX PPAR TRANSCRIPTIO
Ref.: PPAR ALPHA LIGAND-BINDING DOMAIN STRUCTURES WITH EN FATTY ACIDS AND FIBRATES. ISCIENCE V. 23 01727 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
F5A C:502;
A:501;
C:501;
A:502;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
318.752 C17 H15 Cl O4 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
7BQ2 1.52 Å NON-ENZYME: SIGNAL_HORMONE X-RAY STRUCTURE OF HUMAN PPARALPHA LIGAND BINDING DOMAIN-PEM SRC1 COACTIVATOR PEPTIDE CO-CRYSTALS OBTAINED BY SOAKING HOMO SAPIENS NUCLEAR RECEPTOR PROTEIN-LIGAND COMPLEX PPAR TRANSCRIPTIO
Ref.: PPAR ALPHA LIGAND-BINDING DOMAIN STRUCTURES WITH EN FATTY ACIDS AND FIBRATES. ISCIENCE V. 23 01727 2020
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 2NPA - MMB C25 H28 N2 O5 CCCO/N=C(C....
2 7BQ4 - EPA C20 H30 O2 CCC=C/CC=C....
3 7BPY - E0O C10 H11 Cl O3 CC(C)(C(=O....
4 7BPZ - PEM C19 H20 Cl N O4 CC(C)(C(=O....
5 7BQ1 - PLM C16 H32 O2 CCCCCCCCCC....
6 7BQ0 - F5A C17 H15 Cl O4 CC(C)(C(=O....
7 7BQ2 - P7F C28 H30 N2 O6 CC[C@H](C(....
8 7BQ3 - 2VN C29 H46 N2 O3 S CC(C)(C(=O....
70% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 2NPA - MMB C25 H28 N2 O5 CCCO/N=C(C....
2 7BQ4 - EPA C20 H30 O2 CCC=C/CC=C....
3 7BPY - E0O C10 H11 Cl O3 CC(C)(C(=O....
4 7BPZ - PEM C19 H20 Cl N O4 CC(C)(C(=O....
5 7BQ1 - PLM C16 H32 O2 CCCCCCCCCC....
6 7BQ0 - F5A C17 H15 Cl O4 CC(C)(C(=O....
7 7BQ2 - P7F C28 H30 N2 O6 CC[C@H](C(....
8 7BQ3 - 2VN C29 H46 N2 O3 S CC(C)(C(=O....
9 1K7L - 544 C31 H30 N2 O5 Cc1c(nc(o1....
10 5GTP - MYR C14 H28 O2 CCCCCCCCCC....
11 3LMP Ki = 14 nM CEK C28 H23 N O7 CC(=O)C1=C....
12 5GTN - Q35 C33 H35 N3 O9 CC[C@H](c1....
13 3VN2 - TLS C33 H30 N4 O2 CCCc1nc2c(....
14 5GTO - T35 C33 H35 N3 O9 CC[C@@H](c....
15 3V9Y - 24L C32 H29 N O9 CC(=O)C1=C....
16 4F9M - FCM C30 H26 F N O7 CCc1cc(c2c....
17 3CWD - LNB C18 H31 N O4 CCCCCC=C(/....
18 6ILQ ic50 = 0.44 uM AE0 C30 H34 N4 O5 CCCCC1=NC(....
19 4HEE - 14R C31 H27 N7 O CCc1nc2c(n....
20 2HFP ic50 = 3 nM NSI C30 H23 F3 N2 O4 S COc1ccc(cc....
21 2P54 - 735 C23 H21 F3 N2 O4 S Cc1c(sc(n1....
22 3ET3 - ET1 C19 H19 N O6 S COc1ccc(cc....
23 3ET1 - ET1 C19 H19 N O6 S COc1ccc(cc....
24 3T03 Ki = 160 nM 3T0 C19 H16 Br N O3 S Cc1ccc(cc1....
50% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 2NPA - MMB C25 H28 N2 O5 CCCO/N=C(C....
2 7BQ4 - EPA C20 H30 O2 CCC=C/CC=C....
3 7BPY - E0O C10 H11 Cl O3 CC(C)(C(=O....
4 7BPZ - PEM C19 H20 Cl N O4 CC(C)(C(=O....
5 7BQ1 - PLM C16 H32 O2 CCCCCCCCCC....
6 7BQ0 - F5A C17 H15 Cl O4 CC(C)(C(=O....
7 7BQ2 - P7F C28 H30 N2 O6 CC[C@H](C(....
8 7BQ3 - 2VN C29 H46 N2 O3 S CC(C)(C(=O....
9 1K7L - 544 C31 H30 N2 O5 Cc1c(nc(o1....
10 5GTP - MYR C14 H28 O2 CCCCCCCCCC....
11 3LMP Ki = 14 nM CEK C28 H23 N O7 CC(=O)C1=C....
12 5GTN - Q35 C33 H35 N3 O9 CC[C@H](c1....
13 3VN2 - TLS C33 H30 N4 O2 CCCc1nc2c(....
14 5GTO - T35 C33 H35 N3 O9 CC[C@@H](c....
15 3V9Y - 24L C32 H29 N O9 CC(=O)C1=C....
16 4F9M - FCM C30 H26 F N O7 CCc1cc(c2c....
17 3CWD - LNB C18 H31 N O4 CCCCCC=C(/....
18 6ILQ ic50 = 0.44 uM AE0 C30 H34 N4 O5 CCCCC1=NC(....
19 4HEE - 14R C31 H27 N7 O CCc1nc2c(n....
20 2HFP ic50 = 3 nM NSI C30 H23 F3 N2 O4 S COc1ccc(cc....
21 2P54 - 735 C23 H21 F3 N2 O4 S Cc1c(sc(n1....
22 3ET3 - ET1 C19 H19 N O6 S COc1ccc(cc....
23 3ET1 - ET1 C19 H19 N O6 S COc1ccc(cc....
24 3T03 Ki = 160 nM 3T0 C19 H16 Br N O3 S Cc1ccc(cc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: F5A; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 F5A 1 1
2 E0O 0.697674 0.866667
3 PEM 0.515625 0.666667
4 C5F 0.446429 0.818182
5 L35 0.421875 0.666667
Similar Ligands (3D)
Ligand no: 1; Ligand: F5A; Similar ligands found: 22
No: Ligand Similarity coefficient
1 PBF 0.9275
2 D1L 0.8922
3 1V6 0.8906
4 GVO 0.8852
5 NZ4 0.8814
6 T33 0.8808
7 0FZ 0.8798
8 9MK 0.8787
9 O0D 0.8784
10 GVN 0.8783
11 EWT 0.8771
12 QTK 0.8721
13 4PI 0.8711
14 GQG 0.8686
15 4PG 0.8680
16 RKD 0.8643
17 6P1 0.8640
18 OL8 0.8631
19 UMP 0.8602
20 BAI 0.8599
21 9ME 0.8590
22 88S 0.8587
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 7BQ2; Ligand: P7F; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 7bq2.bio1) has 44 residues
No: Leader PDB Ligand Sequence Similarity
1 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.7451
APoc FAQ
Feedback