Receptor
PDB id Resolution Class Description Source Keywords
4P2T 2.15 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF KAPOSI'S SARCOMA-ASSOCIATED HERPESVIRUS PROTEASE IN COMPLEX WITH A DIMER DISRUPTOR HUMAN HERPESVIRUS 8 PROTEIN-PROTEIN INTERACTION INHIBITION SERINE PROTEASE INHCOMPLEX BETA BARREL AND ALPHA HELICES HYDROLASE
Ref.: BROAD-SPECTRUM ALLOSTERIC INHIBITION OF HERPESVIRUS PROTEASES. BIOCHEMISTRY V. 53 4648 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
24Q A:201;
B:202;
B:201;
 Valid;
Valid;
Valid;
 none;
none;
none;
 ic50 = 3.7 uM
505.628 C28 H31 N3 O4 S CS(=O...
DMS A:202;
 Invalid;
 none;
 submit data
78.133 C2 H6 O S CS(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4P3H 1.45 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF KAPOSI'S SARCOMA-ASSOCIATED HERPESVIRUS PROTEASE IN COMPLEX WITH DIMER DISRUPTOR HUMAN HERPESVIRUS 8 PROTEIN-PROTEIN INTERACTION INHIBITION SERINE PROTEASE INHCOMPLEX BETA BARREL AND ALPHA HELICES HYDROLASE
Ref.: BROAD-SPECTRUM ALLOSTERIC INHIBITION OF HERPESVIRUS PROTEASES. BIOCHEMISTRY V. 53 4648 2014
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 4P3H ic50 = 1 uM 25G C27 H28 N6 O c1ccc(cc1)....
2 4P2T ic50 = 3.7 uM 24Q C28 H31 N3 O4 S CS(=O)(=O)....
3 5V5E - 8N4 C27 H26 F3 N3 O4 c1cc(cc(c1....
4 5V5D - 8OY C26 H27 N3 O3 c1ccc(cc1)....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 families.
1 4P3H ic50 = 1 uM 25G C27 H28 N6 O c1ccc(cc1)....
2 4P2T ic50 = 3.7 uM 24Q C28 H31 N3 O4 S CS(=O)(=O)....
3 5V5E - 8N4 C27 H26 F3 N3 O4 c1cc(cc(c1....
4 5V5D - 8OY C26 H27 N3 O3 c1ccc(cc1)....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 4P3H ic50 = 1 uM 25G C27 H28 N6 O c1ccc(cc1)....
2 4P2T ic50 = 3.7 uM 24Q C28 H31 N3 O4 S CS(=O)(=O)....
3 5V5E - 8N4 C27 H26 F3 N3 O4 c1cc(cc(c1....
4 5V5D - 8OY C26 H27 N3 O3 c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 24Q; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 24Q 1 1
2 NJQ 0.772727 0.6
Similar Ligands (3D)
Ligand no: 1; Ligand: 24Q; Similar ligands found: 1
No: Ligand Similarity coefficient
1 25G 0.9330
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4P3H; Ligand: 25G; 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: 4p3h.bio1) has 47 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4P3H; Ligand: 25G; 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: 4p3h.bio3) has 46 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4P3H; Ligand: 25G; 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: 4p3h.bio3) has 46 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4P3H; Ligand: 25G; 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: 4p3h.bio3) has 46 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4P3H; Ligand: 25G; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4p3h.bio3) has 46 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4P3H; Ligand: 25G; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4p3h.bio3) has 47 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4P3H; Ligand: 25G; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4p3h.bio3) has 47 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4P3H; Ligand: 25G; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4p3h.bio2) has 46 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 4P3H; Ligand: 25G; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 4p3h.bio2) has 46 residues
No: Leader PDB Ligand Sequence Similarity
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