Structure of PDB 4r7b Chain A Binding Site BS01

Receptor Information
>4r7b Chain A (length=287) Species: 1313 (Streptococcus pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMEKIIKEKISSLLSQEEEVLSVEQLGGMTNQNYLAKTTNKQYIVKFF
GKGTEKLINRQDEKYNLELLKDLGLDVKNYLFDIEAGIKVNEYIESAITL
DSTSIKTKFDKIAPILQTIHTSAKELRGEFAPFEEIKKYESLIEEQIPYA
NYESVRNAVFSLEKRLADLGVDRKSCHIDLVPENFIESPQGRLYLIDWEY
SSMNDPMWDLAALFLESEFTSQEEETFLSHYESDQTPVSHEKIAIYKILQ
DTIWSLWTVYKEEQGEDFGDYGVNRYQRAVKGLASYG
Ligand information
Ligand IDCHT
InChIInChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
InChIKeyOEYIOHPDSNJKLS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		C[N+](C)(C)CCO
ACDLabs 10.04OCC[N+](C)(C)C
FormulaC5 H14 N O
NameCHOLINE ION
ChEMBLCHEMBL920
DrugBankDB00122
ZINCZINC000003079337
PDB chain4r7b Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4r7b Structural and enzymatic characterization of the choline kinase LicA from Streptococcus pneumoniae
Resolution2.01 Å
Binding residue
(original residue number in PDB)		D176 W251 W254 Y268
Binding residue
(residue number reindexed from 1)		D179 W254 W257 Y271
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.32: choline kinase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016301 kinase activity
Biological Process
GO:0016310 phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:4r7b, PDBe:4r7b, PDBj:4r7b
PDBsum4r7b
PubMed25781969
UniProtQ8DPI4

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