Receptor
PDB id Resolution Class Description Source Keywords
3HA6 2.36 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF AURORA A IN COMPLEX WITH TPX2 AND COMPO HOMO SAPIENS AURORA A SERINE/THREONINE-PROTEIN KINASE COFACTOR TPX2 IPHOSPHORYLATION ATP-BINDING CELL CYCLE NUCLEOTIDE-BINDINPHOSPHOPROTEIN TRANSFERASE NUCLEUS KINASE
Ref.: DESIGN, SYNTHESIS AND SELECTION OF DNA-ENCODED SMALL-MOLECULE LIBRARIES. NAT.CHEM.BIOL. V. 5 647 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2JZ A:1;
 Valid;
 none;
 ic50 = 2.1 uM
511.55 C28 H26 F N7 O2 COc1c...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3E5A 2.3 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF AURORA A IN COMPLEX WITH VX-680 AND TPX HOMO SAPIENS AURORA A SERINE/THREONINE-PROTEIN KINASE COFACTOR TPX2 VINHIBITOR PHOSPHORYLATION ATP-BINDING CELL CYCLE NUCLEOBINDING PHOSPHOPROTEIN TRANSFERASE NUCLEUS
Ref.: MODULATION OF KINASE-INHIBITOR INTERACTIONS BY AUXI PROTEIN BINDING: CRYSTALLOGRAPHY STUDIES ON AURORA INTERACTIONS WITH VX-680 AND WITH TPX2. PROTEIN SCI. V. 17 1791 2008
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 133 families.
1 3E5A Ki = 5.9 nM VX6 C23 H28 N8 O S Cc1cc([nH]....
2 1OL5 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 3HA6 ic50 = 2.1 uM 2JZ C28 H26 F N7 O2 COc1ccc(cc....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 101 families.
1 3E5A Ki = 5.9 nM VX6 C23 H28 N8 O S Cc1cc([nH]....
2 1OL5 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 3HA6 ic50 = 2.1 uM 2JZ C28 H26 F N7 O2 COc1ccc(cc....
4 5LXM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 70 families.
1 3E5A Ki = 5.9 nM VX6 C23 H28 N8 O S Cc1cc([nH]....
2 1OL5 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 3HA6 ic50 = 2.1 uM 2JZ C28 H26 F N7 O2 COc1ccc(cc....
4 5LXM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 2JZ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 2JZ 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 2JZ; 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 : 3E5A; Ligand: VX6; 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: 3e5a.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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