Receptor
PDB id Resolution Class Description Source Keywords
4WQP 1.99 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF RORC IN COMPLEX WITH A BENZYL SULFONAMI AGONIST HOMO SAPIENS NUCLEAR RECEPTOR LIGAND BINDING DOMAIN TRANSCRIPTION
Ref.: MINOR STRUCTURAL CHANGE TO TERTIARY SULFONAMIDE ROR LED TO OPPOSITE MECHANISMS OF ACTION. ACS MED.CHEM.LETT. V. 6 276 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:602;
B:602;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
3SX B:601;
A:601;
 Valid;
Valid;
 none;
none;
 submit data
443.602 C24 H33 N3 O3 S CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5APK 2.1 Å NON-ENZYME: SIGNAL_HORMONE LIGAND COMPLEX OF RORG LBD HOMO SAPIENS TRANSCRIPTION RORG LIGAND RORG AGONIST STRUCTURE-BASED DE
Ref.: BENZOXAZEPINES ACHIEVE POTENT SUPPRESSION OF IL-17 IN HUMAN T-HELPER 17 (TH 17) CELLS THROUGH AN INDUC BINDING MODE TO THE NUCLEAR RECEPTOR ROR GAMMA. CHEMMEDCHEM V. 11 207 2016
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 4WQP - 3SX C24 H33 N3 O3 S CC(C)CN(Cc....
2 5APK ic50 = 0.04 uM 76E C23 H17 Cl F4 N2 O4 S c1cc(cc(c1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 4WQP - 3SX C24 H33 N3 O3 S CC(C)CN(Cc....
2 5APK ic50 = 0.04 uM 76E C23 H17 Cl F4 N2 O4 S c1cc(cc(c1....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 4WQP - 3SX C24 H33 N3 O3 S CC(C)CN(Cc....
2 5APK ic50 = 0.04 uM 76E C23 H17 Cl F4 N2 O4 S c1cc(cc(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 3SX; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 3SX 1 1
2 39K 0.4 0.69863
Similar Ligands (3D)
Ligand no: 1; Ligand: 3SX; 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 : 5APK; Ligand: 76E; 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: 5apk.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5APK; Ligand: 76E; 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: 5apk.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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