Receptor
PDB id Resolution Class Description Source Keywords
2NPA 2.3 Å NON-ENZYME: SIGNAL_HORMONE THE CRYSTAL STRUCTURE OF THE HUMAN PPARAPLPHA LIGAND BINDING COMPLEX WITH A A-HYDROXYIMINO PHENYLPROPANOIC ACID HOMO SAPIENS PROTEIN-AGONIST COMPLEX TRANSCRIPTION
Ref.: DESIGN AND SYNTHESIS OF OXIME ETHERS OF ALPHA-ACYL-BETA-PHENYLPROPANOIC ACIDS AS PPAR DUAL BIOORG.MED.CHEM.LETT. V. 17 937 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MMB A:1201;
C:2201;
Valid;
Valid;
none;
none;
submit data
436.5 C25 H28 N2 O5 CCCO/...
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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: MMB; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 MMB 1 1
2 544 0.454545 0.705882
3 UNT 0.409524 0.619718
4 570 0.40678 0.701493
Similar Ligands (3D)
Ligand no: 1; Ligand: MMB; Similar ligands found: 0
No: Ligand Similarity coefficient
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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