Receptor
PDB id Resolution Class Description Source Keywords
2VRX 1.86 Å EC: 2.7.11.1 STRUCTURE OF AURORA B KINASE IN COMPLEX WITH ZM447439 XENOPUS LAEVIS SERINE/THREONINE-PROTEIN KINASE KINASE NUCLEUS MITOSIS MAGNESIUM CELL CYCLE/TRANSFERASE CENTROMERE MICROTUBULE ATP-BINDING TRANSFERASE ANTI-CANCER DRUG TARGET PHOSPHOPROTEIN PROTEIN KINASE NUCLEOTIDE-BINDING COILED COIL CELL DIVISION METAL-BINDING
Ref.: MOLECULAR BASIS OF DRUG RESISTANCE IN AURORA KINASES. CHEM.BIOL. V. 15 552 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
447 A:1356;
B:1356;
Valid;
Valid;
none;
none;
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513.588 C29 H31 N5 O4 COc1c...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4C2V 1.49 Å EC: 2.7.11.1 AURORA B KINASE IN COMPLEX WITH THE SPECIFIC INHIBITOR BARASERTIB XENOPUS LAEVIS TRANSFERASE-CELL CYCLE COMPLEX AZD1152
Ref.: STRUCTURE OF AURORA B-INCENP IN COMPLEX WITH BARASE REVEALS A POTENTIAL TRANSINHIBITORY MECHANISM ACTA CRYSTALLOGR.,SECT.F V. 70 294 2014
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 125 families.
1 2VGP ic50 = 577 nM AD6 C11 H10 Br N3 O S CNC(=O)c1c....
2 2VGO ic50 = 500 nM AD5 C21 H27 N7 O c1cc(ccc1N....
3 2VRX - 447 C29 H31 N5 O4 COc1cc2c(c....
4 3ZTX - ZTX C24 H26 N6 O2 CN1c2ccccc....
5 2BFY - H1N C29 H32 N4 O3 S CCS(=O)(=O....
6 4C2V ic50 = 1 nM YJA C26 H30 F N7 O3 CCN(CCCOc1....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 95 families.
1 5EYK ic50 = 3 nM 5U5 C29 H28 N4 O2 CCNC(=O)C#....
2 5K3Y - 6Q4 C28 H38 F3 N7 O2 CC(C)NC(=O....
3 2VGP ic50 = 577 nM AD6 C11 H10 Br N3 O S CNC(=O)c1c....
4 2VGO ic50 = 500 nM AD5 C21 H27 N7 O c1cc(ccc1N....
5 2VRX - 447 C29 H31 N5 O4 COc1cc2c(c....
6 3ZTX - ZTX C24 H26 N6 O2 CN1c2ccccc....
7 2BFY - H1N C29 H32 N4 O3 S CCS(=O)(=O....
8 4C2V ic50 = 1 nM YJA C26 H30 F N7 O3 CCN(CCCOc1....
9 4C2W - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 63 families.
1 5EYK ic50 = 3 nM 5U5 C29 H28 N4 O2 CCNC(=O)C#....
2 5K3Y - 6Q4 C28 H38 F3 N7 O2 CC(C)NC(=O....
3 2VGP ic50 = 577 nM AD6 C11 H10 Br N3 O S CNC(=O)c1c....
4 2VGO ic50 = 500 nM AD5 C21 H27 N7 O c1cc(ccc1N....
5 2VRX - 447 C29 H31 N5 O4 COc1cc2c(c....
6 3ZTX - ZTX C24 H26 N6 O2 CN1c2ccccc....
7 2BFY - H1N C29 H32 N4 O3 S CCS(=O)(=O....
8 4C2V ic50 = 1 nM YJA C26 H30 F N7 O3 CCN(CCCOc1....
9 4C2W - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 447; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 447 1 1
2 1S9 0.673267 0.738462
3 0N5 0.588235 0.709677
4 HPM 0.492063 0.882353
5 AQZ 0.474074 0.897059
6 RNY 0.474074 0.897059
7 7X1 0.460317 0.8
8 1S8 0.421488 0.730159
9 88Z 0.42029 0.797297
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4C2V; Ligand: YJA; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 4c2v.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 6JQR C6F 35.7895
2 2VN9 GVD 49.4737
3 2F2U M77 49.4737
Pocket No.: 2; Query (leader) PDB : 4C2V; Ligand: YJA; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 4c2v.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 2F57 23D 46.3158
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