PDB Entry (4r78)

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Visualizer: MichelaNGLo

PDB ID: 4r78 Resolution: 1.45 Å Exp. Method: X-RAY DIFFRACTION
PMID: 25781969 DOI: 10.1371/journal.pone.0120467
Protein
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
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
-