PDB Entry (4aot)

Download

Visualizer: MichelaNGLo

PDB ID: 4aot Resolution: 2.33 Å Exp. Method: X-RAY DIFFRACTION
PMID: - DOI: None
Protein
Protein Name: Serine/threonine-protein kinase 10
Protein Class: TRANSFERASE
Uniprot ID/ACC: O94804 (STK10_HUMAN) Organism: Homo sapiens
Gene Symbol: STK10 Gene ID: 6793
Pocket Descriptors
Volume: 816.32 Depth: 26.6311
Hydrophobicity: 0.727969 Drug Score: 0.615641
Pocket Similarity: Calculate
Ligand
Ligand Name:   1-(4-{methyl[2-({4-[(methylsulfonyl)methyl]phenyl}amino)pyrimidin-4-yl]amino}phenyl)-3-{3-[(4-methylpiperazin-1-yl)carbonyl]phenyl}urea
HET ID:   GW8 PubChem:   56932129
DrugBank:   - ChEMBL:   -
Canonical SMILES:   CN1CCN(CC1)C(=O)c1cccc(c1)NC(=O)Nc1ccc(cc1)N(c1ccnc(n1)Nc1ccc(cc1)CS(=O)(=O)C)C
Standard InChI:   InChI=1S/C32H36N8O4S/c1-38-17-19-40(20-18-38)30(41)24-5-4-6-27(21-24)36-32(42)35-26-11-13-28(14-12-26)39(2)29-15-16-33-31(37-29)34-25-9-7-23(8-10-25)22-45(3,43)44/h4-16,21H,17-20,22H2,1-3H3,(H,33,34,37)(H2,35,36,42)
Molecular Formula:   C32H36N8O4S Mol. Weight:   628.74445 Heavy Atoms:   45
Charge:   0 Is Chiral:   False logP:   5.7399
HBD:   3 HBA:   10 TPSA:   148.25
#Bonds:   49 #Rotatable Bonds:   12 Shape Complexity:   0.25
Stereocomplexity:   0.0 Ligand Type:   Small Molecule
Binding Affinity
-