PDB Entry (2ckq) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 2ckq | Resolution: 2.4 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 17007874 | DOI: 10.1016/j.jmb.2006.08.084 | |
Protein |
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Protein Name: Choline kinase alpha | |
Protein Class: TRANSFERASE | |
Uniprot ID/ACC: P35790 (CHKA_HUMAN) | Organism: Homo sapiens |
Gene Symbol: CHKA | Gene ID: 1119 |
Pocket Descriptors | |
Volume: 1271.68 | Depth: 36.3617 |
Hydrophobicity: 0.703187 | Drug Score: 0.99252 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: PHOSPHOCHOLINE | ||
HET ID: PC | PubChem: 1014 | |
DrugBank: DB03945 | ChEMBL: CHEMBL1235161 | |
Canonical SMILES: OP(=O)(OCC[N+](C)(C)C)O | ||
Standard InChI: InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1 | ||
Molecular Formula: C5H15NO4P+ | Mol. Weight: 184.15067 | Heavy Atoms: 11 |
Charge: 1 | Is Chiral: False | logP: -0.1981 |
HBD: 2 | HBA: 4 | TPSA: 76.57 |
#Bonds: 10 | #Rotatable Bonds: 4 | Shape Complexity: 1.0 |
Stereocomplexity: 0.0 | Ligand Type: Small Molecule |
Binding Affinity |
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