Receptor
PDB id Resolution Class Description Source Keywords
7BQ1 1.52 Å NON-ENZYME: SIGNAL_HORMONE X-RAY STRUCTURE OF HUMAN PPARALPHA LIGAND BINDING DOMAIN-INT FATTY ACID (E. COLI ORIGIN)-SRC1 COACTIVATOR PEPTIDE CO-CRYO BTAINED BY 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
PLM A:501;
 Valid;
 none;
 submit data
256.424 C16 H32 O2 CCCCC...
GOL A:502;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(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: PLM; Similar ligands found: 64
No: Ligand ECFP6 Tc MDL keys Tc
1 PLM 1 1
2 STE 1 1
3 MYR 1 1
4 TDA 1 1
5 F23 1 1
6 DAO 1 1
7 X90 1 1
8 DCR 1 1
9 KNA 1 1
10 11A 1 1
11 EW8 1 1
12 F15 1 1
13 DKA 1 1
14 OCA 0.956522 1
15 SHV 0.833333 0.952381
16 KTC 0.793103 0.875
17 AZ1 0.73913 0.64
18 6NA 0.72 0.904762
19 ELA 0.71875 0.954545
20 NER 0.71875 0.954545
21 OLA 0.71875 0.954545
22 PAM 0.666667 0.954545
23 VCA 0.666667 0.954545
24 PML 0.625 0.6
25 3LA 0.606061 0.8
26 LEA 0.6 0.809524
27 MYZ 0.588235 0.909091
28 12H 0.586207 0.615385
29 ODD 0.567568 0.913043
30 BRC 0.566667 0.666667
31 14V 0.555556 0.740741
32 M12 0.545455 0.869565
33 14U 0.542857 0.703704
34 EOD 0.538462 0.7
35 EIC 0.538462 0.913043
36 BMJ 0.5 0.954545
37 BNV 0.5 0.954545
38 D0G 0.5 0.954545
39 BUA 0.48 0.666667
40 RCL 0.468085 0.84
41 FTT 0.459459 0.807692
42 56S 0.459459 0.653846
43 HXD 0.459459 0.807692
44 T4T 0.459459 0.8
45 ODT 0.452381 0.782609
46 3X1 0.444444 0.818182
47 LNL 0.44186 0.826087
48 9J6 0.441176 0.666667
49 OOA 0.441176 0.76
50 CUY 0.435897 0.68
51 CNS 0.435897 0.68
52 6UL 0.435897 0.68
53 5UF 0.432432 0.807692
54 243 0.428571 0.807692
55 EKG 0.418605 0.606061
56 GYM 0.418605 0.606061
57 1QW 0.418605 0.606061
58 OC9 0.413793 0.75
59 PL3 0.413793 0.75
60 F09 0.413793 0.75
61 DE1 0.413793 0.75
62 1DO 0.413793 0.75
63 O8N 0.413793 0.75
64 T25 0.403846 0.677419
Similar Ligands (3D)
Ligand no: 1; Ligand: PLM; Similar ligands found: 6
No: Ligand Similarity coefficient
1 16A 0.9171
2 O4B 0.9104
3 SP5 0.8963
4 EPA 0.8948
5 SSV 0.8891
6 ACA ACA 0.8666
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
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