PDB Entry (4r78) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 4r78 | Resolution: 1.45 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 25781969 | DOI: 10.1371/journal.pone.0120467 | |
Protein |
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Protein Name: Choline kinase | |
Protein Class: TRANSFERASE | |
Uniprot ID/ACC: Q8DPI4 (Q8DPI4_STRR6) | Organism: Streptococcus pneumoniae |
Gene Symbol: - | Gene ID: - |
Pocket Descriptors | |
Volume: 1497.92 | Depth: 33.1107 |
Hydrophobicity: 0.690544 | Drug Score: 0.949083 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID | ||
HET ID: MES | PubChem: 4478249, 78165 | |
DrugBank: DB03814 | ChEMBL: CHEMBL1234276 | |
Canonical SMILES: [O-]S(=O)(=O)CC[NH+]1CCOCC1 | ||
Standard InChI: InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10) | ||
Molecular Formula: C6H13NO4S | Mol. Weight: 195.23672 | Heavy Atoms: 12 |
Charge: 0 | Is Chiral: False | logP: 0.0967 |
HBD: 1 | HBA: 4 | TPSA: 79.25 |
#Bonds: 13 | #Rotatable Bonds: 3 | Shape Complexity: 1.0 |
Stereocomplexity: 0.0 | Ligand Type: Small Molecule |
Binding Affinity |
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