Receptor
PDB id Resolution Class Description Source Keywords
1K7L 2.5 Å EC: 2.3.1.48 THE 2.5 ANGSTROM RESOLUTION CRYSTAL STRUCTURE OF THE HUMAN PPARALPHA LIGAND BINDING DOMAIN BOUND WITH GW409544 AND A C O-ACTIVATOR PEPTIDE. HOMO SAPIENS THE 2.5 ANGSTROM RESOLUTION CRYSTAL STRUCTURE OF THE HUMAN PPARALPHA LIGAND BINDING DOMAIN BOUND WITH GW409544 AND A COACTIVATOR PEPTIDE TRANSCRIPTION
Ref.: STRUCTURAL DETERMINANTS OF LIGAND BINDING SELECTIVITY BETWEEN THE PEROXISOME PROLIFERATOR-ACTIVATED RECEPTORS. PROC.NATL.ACAD.SCI.USA V. 98 13919 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
544 A:469;
C:470;
E:501;
G:601;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
510.58 C31 H30 N2 O5 Cc1c(...
YT3 C:469;
E:469;
Invalid;
Invalid;
none;
none;
submit data
88.906 Y [Y+3]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1K7L 2.5 Å EC: 2.3.1.48 THE 2.5 ANGSTROM RESOLUTION CRYSTAL STRUCTURE OF THE HUMAN PPARALPHA LIGAND BINDING DOMAIN BOUND WITH GW409544 AND A C O-ACTIVATOR PEPTIDE. HOMO SAPIENS THE 2.5 ANGSTROM RESOLUTION CRYSTAL STRUCTURE OF THE HUMAN PPARALPHA LIGAND BINDING DOMAIN BOUND WITH GW409544 AND A COACTIVATOR PEPTIDE TRANSCRIPTION
Ref.: STRUCTURAL DETERMINANTS OF LIGAND BINDING SELECTIVITY BETWEEN THE PEROXISOME PROLIFERATOR-ACTIVATED RECEPTORS. PROC.NATL.ACAD.SCI.USA V. 98 13919 2001
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 47 families.
1 1K7L - 544 C31 H30 N2 O5 Cc1c(nc(o1....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 221 families.
1 2NPA - MMB C25 H28 N2 O5 CCCO/N=C(C....
2 1K7L - 544 C31 H30 N2 O5 Cc1c(nc(o1....
3 5GTP - MYR C14 H28 O2 CCCCCCCCCC....
4 3LMP Ki = 14 nM CEK C28 H23 N O7 CC(=O)C1=C....
5 5GTN - Q35 C33 H35 N3 O9 CC[C@H](c1....
6 3VN2 - TLS C33 H30 N4 O2 CCCc1nc2c(....
7 5GTO - T35 C33 H35 N3 O9 CC[C@@H](c....
8 3V9Y - 24L C32 H29 N O9 CC(=O)C1=C....
9 4F9M - FCM C30 H26 F N O7 CCc1cc(c2c....
10 3CWD - LNB C18 H31 N O4 CCCCCC=C(/....
11 6ILQ ic50 = 0.44 uM AE0 C30 H34 N4 O5 CCCCC1=NC(....
12 4HEE - 14R C31 H27 N7 O CCc1nc2c(n....
13 2HFP ic50 = 3 nM NSI C30 H23 F3 N2 O4 S COc1ccc(cc....
14 2P54 - 735 C23 H21 F3 N2 O4 S Cc1c(sc(n1....
15 3ET3 - ET1 C19 H19 N O6 S COc1ccc(cc....
16 3ET1 - ET1 C19 H19 N O6 S COc1ccc(cc....
17 3T03 Ki = 160 nM 3T0 C19 H16 Br N O3 S Cc1ccc(cc1....
50% Homology Family (17)
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 1K7L - 544 C31 H30 N2 O5 Cc1c(nc(o1....
3 5GTP - MYR C14 H28 O2 CCCCCCCCCC....
4 3LMP Ki = 14 nM CEK C28 H23 N O7 CC(=O)C1=C....
5 5GTN - Q35 C33 H35 N3 O9 CC[C@H](c1....
6 3VN2 - TLS C33 H30 N4 O2 CCCc1nc2c(....
7 5GTO - T35 C33 H35 N3 O9 CC[C@@H](c....
8 3V9Y - 24L C32 H29 N O9 CC(=O)C1=C....
9 4F9M - FCM C30 H26 F N O7 CCc1cc(c2c....
10 3CWD - LNB C18 H31 N O4 CCCCCC=C(/....
11 6ILQ ic50 = 0.44 uM AE0 C30 H34 N4 O5 CCCCC1=NC(....
12 4HEE - 14R C31 H27 N7 O CCc1nc2c(n....
13 2HFP ic50 = 3 nM NSI C30 H23 F3 N2 O4 S COc1ccc(cc....
14 2P54 - 735 C23 H21 F3 N2 O4 S Cc1c(sc(n1....
15 3ET3 - ET1 C19 H19 N O6 S COc1ccc(cc....
16 3ET1 - ET1 C19 H19 N O6 S COc1ccc(cc....
17 3T03 Ki = 160 nM 3T0 C19 H16 Br N O3 S Cc1ccc(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 544; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 544 1 1
2 570 0.657143 0.898305
3 GW4 0.54386 0.825397
4 MMB 0.454545 0.705882
5 L92 0.418182 0.650794
6 ZAA 0.404959 0.657534
7 RO7 0.4 0.734375
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1K7L; Ligand: 544; 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: 1k7l.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1K7L; Ligand: 544; 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: 1k7l.bio4) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1K7L; Ligand: 544; 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: 1k7l.bio3) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1K7L; Ligand: 544; 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: 1k7l.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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