Receptor
PDB id Resolution Class Description Source Keywords
5hi3 2.15 Å NON-ENZYME: OTHER BINDING SITE ELUCIDATION AND STRUCTURE GUIDED DESIGN OF MACR IL-17A ANTAGONISTS HOMO SAPIENS IL-17A PSORIASIS MD SIMULATION SULFONYL FLUORIDE INHIBITMACROCYCLE IMMUNE SYSTEM-INHIBITOR COMPLEX
Ref.: BINDING SITE ELUCIDATION AND STRUCTURE GUIDED DESIG MACROCYCLIC IL-17A ANTAGONISTS. SCI REP V. 6 30859 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
63O B:400;
Valid;
Atoms found MORE than expected: % Diff = 2;
ic50 = 1.14 uM
604.715 C33 H41 F N6 O4 Cn1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5HI5 1.8 Å NON-ENZYME: OTHER BINDING SITE ELUCIDATION AND STRUCTURE GUIDED DESIGN OF MACR IL-17A ANTAGONISTS HOMO SAPIENS IL-17A PSORIASIS MD SIMULATION SULFONYL FLUORIDE INHIBITMACROCYCLE IMMUNE SYSTEM-INHIBITOR COMPLEX
Ref.: BINDING SITE ELUCIDATION AND STRUCTURE GUIDED DESIG MACROCYCLIC IL-17A ANTAGONISTS. SCI REP V. 6 30859 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5HI5 ic50 = 0.009 uM 63Q C33 H33 Cl N6 O4 CNC(=O)[C@....
2 5HI3 ic50 = 1.14 uM 63O C33 H41 F N6 O4 Cn1c(ccn1)....
3 5HI4 ic50 = 0.034 uM 63P C37 H39 Cl N6 O5 CNC(=O)[C@....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 5HI5 ic50 = 0.009 uM 63Q C33 H33 Cl N6 O4 CNC(=O)[C@....
2 5HI3 ic50 = 1.14 uM 63O C33 H41 F N6 O4 Cn1c(ccn1)....
3 5HI4 ic50 = 0.034 uM 63P C37 H39 Cl N6 O5 CNC(=O)[C@....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 5HI5 ic50 = 0.009 uM 63Q C33 H33 Cl N6 O4 CNC(=O)[C@....
2 5HI3 ic50 = 1.14 uM 63O C33 H41 F N6 O4 Cn1c(ccn1)....
3 5HI4 ic50 = 0.034 uM 63P C37 H39 Cl N6 O5 CNC(=O)[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 63O; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 63O 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 63O; 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 : 5HI5; Ligand: 63Q; 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: 5hi5.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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