Receptor
PDB id Resolution Class Description Source Keywords
6KXY 2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE HUMAN PPAR ALPHA LIGAND BINDING DOMAIN IN COMPLEX WITH A SYN AGONIST (COMPOUND B) HOMO SAPIENS AGONIST COMPLEX NUCLEAR RECEPTOR TRANSCRIPTION
Ref.: STRUCTURAL BASIS FOR PPAR ALPHA ACTIVATION BY 1H-PYRAZOLO-[3,4-B]PYRIDINE DERIVATIVES. SCI REP V. 10 7623 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
T06 A:501;
 Valid;
 none;
 submit data
355.406 C20 H22 F N3 O2 CCc1c...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6KXX 1.95 Å NON-ENZYME: TRANSCRIPT_TRANSLATE HUMAN PPAR ALPHA LIGAND BINDING DOMAIN IN COMPLEX WITH A SYN AGONIST (COMPOUND A) HOMO SAPIENS AGONIST COMPLEX NUCLEAR RECEPTOR TRANSCRIPTION
Ref.: STRUCTURAL BASIS FOR PPAR ALPHA ACTIVATION BY 1H-PYRAZOLO-[3,4-B]PYRIDINE DERIVATIVES. SCI REP V. 10 7623 2020
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 families.
1 6KXY - T06 C20 H22 F N3 O2 CCc1cc(c2c....
2 6KXX - T02 C17 H16 Cl N3 O2 Cc1cc(c2c(....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 266 families.
1 6KXY - T06 C20 H22 F N3 O2 CCc1cc(c2c....
2 6KXX - T02 C17 H16 Cl N3 O2 Cc1cc(c2c(....
3 5Z5S - RTE C22 H16 Cl F N2 O4 Cn1c2cc(cc....
4 3V9V - 21L C32 H29 N O9 CC(=O)C1=C....
5 5Z6S - RTF C23 H21 N3 O4 Cc1cc(c(nc....
6 3V9T - 17L C30 H27 N O8 CCOc1cc2cc....
7 3B1M Ki = 3.3 nM KRC C30 H27 N O7 CCc1ccc2cc....
8 6IZN - B1O C23 H20 F N3 O4 Cc1ccc(c(n....
9 6IZM - B0X C23 H21 N3 O4 Cc1ccc(c(n....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 220 families.
1 6KXY - T06 C20 H22 F N3 O2 CCc1cc(c2c....
2 6KXX - T02 C17 H16 Cl N3 O2 Cc1cc(c2c(....
3 6K0T - CTU C29 H22 Cl F N4 O3 C/C(=C1/c2....
4 5Z5S - RTE C22 H16 Cl F N2 O4 Cn1c2cc(cc....
5 3V9V - 21L C32 H29 N O9 CC(=O)C1=C....
6 5Z6S - RTF C23 H21 N3 O4 Cc1cc(c(nc....
7 3V9T - 17L C30 H27 N O8 CCOc1cc2cc....
8 3B1M Ki = 3.3 nM KRC C30 H27 N O7 CCc1ccc2cc....
9 6IZN - B1O C23 H20 F N3 O4 Cc1ccc(c(n....
10 6IZM - B0X C23 H21 N3 O4 Cc1ccc(c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: T06; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 T06 1 1
2 T02 0.419753 0.862745
Similar Ligands (3D)
Ligand no: 1; Ligand: T06; Similar ligands found: 2
No: Ligand Similarity coefficient
1 KN1 0.8881
2 1GR 0.8874
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6KXX; Ligand: T02; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 6kxx.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 6LM1 D10 15.0579
2 6LM1 OCT 15.0579
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