Receptor
PDB id Resolution Class Description Source Keywords
1A5V 1.9 Å EC: 2.7.7.49 ASV INTEGRASE CORE DOMAIN WITH HIV-1 INTEGRASE INHIBITOR Y3 CATION ROUS SARCOMA VIRUS (STRAIN SCHMIDT-RUPORGANISM_TAXID: 11889 HYDROLASE ENDONUCLEASE HIV-1 INTEGRASE INHIBITOR
Ref.: STRUCTURE OF THE CATALYTIC DOMAIN OF AVIAN SARCOMA INTEGRASE WITH A BOUND HIV-1 INTEGRASE-TARGETED INH PROC.NATL.ACAD.SCI.USA V. 95 4831 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MN A:2;
Part of Protein;
none;
submit data
54.938 Mn [Mn+2...
Y3 A:1;
Valid;
none;
ic50 = 800 uM
361.348 C12 H11 N O8 S2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1A5V 1.9 Å EC: 2.7.7.49 ASV INTEGRASE CORE DOMAIN WITH HIV-1 INTEGRASE INHIBITOR Y3 CATION ROUS SARCOMA VIRUS (STRAIN SCHMIDT-RUPORGANISM_TAXID: 11889 HYDROLASE ENDONUCLEASE HIV-1 INTEGRASE INHIBITOR
Ref.: STRUCTURE OF THE CATALYTIC DOMAIN OF AVIAN SARCOMA INTEGRASE WITH A BOUND HIV-1 INTEGRASE-TARGETED INH PROC.NATL.ACAD.SCI.USA V. 95 4831 1998
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1A5V ic50 = 800 uM Y3 C12 H11 N O8 S2 CC(=O)Nc1c....
2 1A5X - Y3 C12 H11 N O8 S2 CC(=O)Nc1c....
3 1A5W - Y3 C12 H11 N O8 S2 CC(=O)Nc1c....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 65 families.
1 1A5V ic50 = 800 uM Y3 C12 H11 N O8 S2 CC(=O)Nc1c....
2 1A5X - Y3 C12 H11 N O8 S2 CC(=O)Nc1c....
3 1A5W - Y3 C12 H11 N O8 S2 CC(=O)Nc1c....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 65 families.
1 1A5V ic50 = 800 uM Y3 C12 H11 N O8 S2 CC(=O)Nc1c....
2 1A5X - Y3 C12 H11 N O8 S2 CC(=O)Nc1c....
3 1A5W - Y3 C12 H11 N O8 S2 CC(=O)Nc1c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: Y3; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 Y3 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1A5V; Ligand: Y3; 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: 1a5v.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1A5V; Ligand: Y3; 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: 1a5v.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1A5V; Ligand: Y3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1a5v.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1A5V; Ligand: Y3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1a5v.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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