PDB Entry (3c5i) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 3c5i | Resolution: 2.2 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: - | DOI: None | |
Protein |
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Protein Name: Choline kinase | |
Protein Class: TRANSFERASE | |
Uniprot ID/ACC: D0VWT1 (D0VWT1_PLAKN) | Organism: Plasmodium knowlesi |
Gene Symbol: - | Gene ID: - |
Pocket Descriptors | |
Volume: 209.152 | Depth: 28.425 |
Hydrophobicity: 0.672199 | Drug Score: 0.0111972 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: CHOLINE ION | ||
HET ID: CHT | PubChem: 305 | |
DrugBank: DB00122 | ChEMBL: CHEMBL920 | |
Canonical SMILES: OCC[N+](C)(C)C | ||
Standard InChI: InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 | ||
Molecular Formula: C5H14NO+ | Mol. Weight: 104.17076 | Heavy Atoms: 7 |
Charge: 1 | Is Chiral: False | logP: -0.3151 |
HBD: 1 | HBA: 1 | TPSA: 20.23 |
#Bonds: 6 | #Rotatable Bonds: 2 | Shape Complexity: 1.0 |
Stereocomplexity: 0.0 | Ligand Type: Small Molecule |
Binding Affinity |
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