Receptor
PDB id Resolution Class Description Source Keywords
4S15 1.9 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE ORPHAN NUCLEAR RECEPTOR RORALPHA LI BINDING DOMAIN IN COMPLEX WITH 4ALPHA-CABOXYL, 4BETA-METHYLZ YMOSTEROL (4ACD8) HOMO SAPIENS TRANSCRIPTION FACTOR TRANSCRIPTION
Ref.: IDENTIFICATION OF NATURAL ROR GAMMA LIGANDS THAT RE THE DEVELOPMENT OF LYMPHOID CELLS. CELL METAB V. 21 286 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4D8 A:601;
B:601;
Valid;
Valid;
none;
none;
submit data
442.674 C29 H46 O3 C[C@H...
GOL B:602;
A:602;
Invalid;
Invalid;
none;
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
4S15 1.9 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE ORPHAN NUCLEAR RECEPTOR RORALPHA LI BINDING DOMAIN IN COMPLEX WITH 4ALPHA-CABOXYL, 4BETA-METHYLZ YMOSTEROL (4ACD8) HOMO SAPIENS TRANSCRIPTION FACTOR TRANSCRIPTION
Ref.: IDENTIFICATION OF NATURAL ROR GAMMA LIGANDS THAT RE THE DEVELOPMENT OF LYMPHOID CELLS. CELL METAB V. 21 286 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 4S15 - 4D8 C29 H46 O3 C[C@H](CCC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 4S15 - 4D8 C29 H46 O3 C[C@H](CCC....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 4S15 - 4D8 C29 H46 O3 C[C@H](CCC....
2 5NTN - 98H C30 H46 O3 C[C@H](CC/....
3 5NTW ic50 = 0.6 nM 98N C27 H35 F3 N4 O3 S CCS(=O)(=O....
4 5NU1 ic50 = 1 nM 8YB C26 H20 Cl2 N2 O4 S2 CCS(=O)(=O....
5 5NTI - C3S C27 H46 O4 S CC(C)CCC[C....
6 6G05 - EF5 C26 H22 N2 O4 S2 CCS(=O)(=O....
7 6G07 Kd = 35.5 nM EEZ C23 H23 Cl N2 O4 S CCS(=O)(=O....
8 6FZU ic50 = 216 uM EE8 C10 H12 Cl N O2 CCOc1ccc(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 4D8; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 4D8 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 4D8; Similar ligands found: 5
No: Ligand Similarity coefficient
1 LAN 0.9223
2 98H 0.8964
3 CLR 0.8901
4 ERG 0.8672
5 D7S 0.8555
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4S15; Ligand: 4D8; 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: 4s15.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4S15; Ligand: 4D8; 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: 4s15.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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