Receptor
PDB id Resolution Class Description Source Keywords
3H0A 2.1 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF PEROXISOME PROLIFERATOR-ACTIVATED RECEP (PPARG) AND RETINOIC ACID RECEPTOR ALPHA (RXRA) IN COMPLEX R ETINOIC ACID, CO-ACTIVATOR PEPTIDE, AND A PARTIAL AGONIST HOMO SAPIENS PPAR TRANSCRIPTION NUCLEAR RECEPTOR FOLD TRANSCRIPTION REHORMONE GROWTH FACTOR RECEPTOR COMPLEX DNA-BINDING HOSTINTERACTION ISOPEPTIDE BOND METAL-BINDING NUCLEUS RECEPZINC-FINGER ACTIVATOR DIABETES MELLITUS DISEASE MUTATIONOBESITY PHOSPHOPROTEIN ACYLTRANSFERASE PROTO-ONCOGENE TRANSFERASE
Ref.: IDENTIFICATION OF A PPARDELTA AGONIST WITH PARTIAL ACTIVITY ON PPARGAMMA. BIOORG.MED.CHEM.LETT. V. 19 3550 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
9RA A:500;
Valid;
none;
submit data
348.478 C24 H28 O2 Cc1cc...
D30 D:500;
Valid;
none;
Ki = 0.033 uM
570.619 C31 H29 F3 O5 S CCC#C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3H0A 2.1 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF PEROXISOME PROLIFERATOR-ACTIVATED RECEP (PPARG) AND RETINOIC ACID RECEPTOR ALPHA (RXRA) IN COMPLEX R ETINOIC ACID, CO-ACTIVATOR PEPTIDE, AND A PARTIAL AGONIST HOMO SAPIENS PPAR TRANSCRIPTION NUCLEAR RECEPTOR FOLD TRANSCRIPTION REHORMONE GROWTH FACTOR RECEPTOR COMPLEX DNA-BINDING HOSTINTERACTION ISOPEPTIDE BOND METAL-BINDING NUCLEUS RECEPZINC-FINGER ACTIVATOR DIABETES MELLITUS DISEASE MUTATIONOBESITY PHOSPHOPROTEIN ACYLTRANSFERASE PROTO-ONCOGENE TRANSFERASE
Ref.: IDENTIFICATION OF A PPARDELTA AGONIST WITH PARTIAL ACTIVITY ON PPARGAMMA. BIOORG.MED.CHEM.LETT. V. 19 3550 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 64 families.
1 3H0A Ki = 0.033 uM D30 C31 H29 F3 O5 S CCC#CCOc1c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 3H0A Ki = 0.033 uM D30 C31 H29 F3 O5 S CCC#CCOc1c....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 3H0A Ki = 0.033 uM D30 C31 H29 F3 O5 S CCC#CCOc1c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 9RA; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 9RA 1 1
Ligand no: 2; Ligand: D30; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 D30 1 1
2 D32 0.551402 0.854167
Similar Ligands (3D)
Ligand no: 1; Ligand: 9RA; Similar ligands found: 14
No: Ligand Similarity coefficient
1 BM6 0.9161
2 5LO 0.9125
3 2E3 0.9093
4 83S 0.9011
5 KU3 0.8982
6 XJG 0.8937
7 IXF 0.8907
8 L81 0.8889
9 3TN 0.8847
10 VHD 0.8745
11 IOC 0.8707
12 4TN 0.8641
13 5TN 0.8555
14 8OG 0.8545
Ligand no: 2; Ligand: D30; 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 : 3H0A; Ligand: 9RA; 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: 3h0a.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3H0A; Ligand: D30; 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: 3h0a.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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