Structure of PDB 2ddw Chain A Binding Site BS01

Receptor Information
>2ddw Chain A (length=263) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KSRALQADIVAVQSQVVYGSVGNSIAVPAIKQNGLNVFAVPTVLLSNTPH
YDTFYGGAIPDEWFSGYLRALQERDALRQLRAVTTGYMGTASQIKILAEW
LTALRKDHPDLLIMVDPVIGDIDSGIYVKPDLPEAYRQYLLPLAQGITPN
IFELEILTGKNCRDLDSAIAAAKSLLSDTLKWVVVTSEMQVVVVTADSVN
VISHSRVKTDLKGTGDLFCAQLISGLLKGKALTDAVHRAGLRVLEVMRYT
QQHESDELILPPL
Ligand information
Ligand IDPXL
InChIInChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
InChIKeyRADKZDMFGJYCBB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)CO)C=O)O
ACDLabs 10.04O=Cc1c(cnc(c1O)C)CO
CACTVS 3.341Cc1ncc(CO)c(C=O)c1O
FormulaC8 H9 N O3
Name3-HYDROXY-5-(HYDROXYMETHYL)-2-METHYLISONICOTINALDEHYDE;
PYRIDOXAL
ChEMBLCHEMBL102970
DrugBankDB00147
ZINCZINC000000120249
PDB chain2ddw Chain A Residue 1003 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ddw Crystal structure of pyridoxal kinase from the Escherichia coli pdxK gene: implications for the classification of pyridoxal kinases.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		S23 H59 Y96
Binding residue
(residue number reindexed from 1)		S14 H50 Y87
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.35: pyridoxal kinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0005524 ATP binding
GO:0008270 zinc ion binding
GO:0008478 pyridoxal kinase activity
GO:0008902 hydroxymethylpyrimidine kinase activity
GO:0016301 kinase activity
GO:0030170 pyridoxal phosphate binding
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
Biological Process
GO:0009443 pyridoxal 5'-phosphate salvage
GO:0016310 phosphorylation
GO:0036172 thiamine salvage
GO:0042816 vitamin B6 metabolic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2ddw, PDBe:2ddw, PDBj:2ddw
PDBsum2ddw
PubMed16740960
UniProtP40191|PDXK_ECOLI Pyridoxine/pyridoxal/pyridoxamine kinase (Gene Name=pdxK)

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