Structure of PDB 4en4 Chain B Binding Site BS02

Receptor Information
>4en4 Chain B (length=310) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EECRVLSIQSHVIRGYVGNRAATFPLQVLGFEIDAVNSVQFSNHTGYAHW
KGQVLNSDELQELYEGLRLNNMNKYDYVLTGYTRDKSFLAMVVDIVQELK
QQNPRLVYVCDPVLGDKWDGEGSMYVPEDLLPVYKEKVVPLADIITPNQF
EAELLSGRKIHSQEEALRVMDMLHSMGPDTVVITSSDLPSPQGSNYLIVL
GSQRRRNPAGSVVMERIRMDIRKVDAVFVGTGDLFAAMLLAWTHKHPNNL
KVACEKTVSTLHHVLQRTIQCAKAQAGEGVRPSPMQLELRMVQSKRDIED
PEIVVQATVL
Ligand information
Ligand IDGT1
InChIInChI=1S/C9H14NO6P/c1-6-9(11)8(5-15-2)7(3-10-6)4-16-17(12,13)14/h3,11H,4-5H2,1-2H3,(H2,12,13,14)
InChIKeyRFYDYCIMPLKICN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COCc1c(O)c(C)ncc1CO[P](O)(O)=O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)COC)O
ACDLabs 12.01O=P(O)(O)OCc1cnc(c(O)c1COC)C
FormulaC9 H14 N O6 P
Name[5-hydroxy-4-(methoxymethyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate;
ginkgotoxin, phosphorylated
ChEMBLCHEMBL1086597
DrugBank
ZINCZINC000049113213
PDB chain4en4 Chain B Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4en4 Crystal structures of human pyridoxal kinase in complex with the neurotoxins, ginkgotoxin and theophylline: insights into pyridoxal kinase inhibition.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		S12 V231 G232 T233 G234 D235
Binding residue
(residue number reindexed from 1)		S10 V229 G230 T231 G232 D233
Annotation score2
Enzymatic activity
Enzyme Commision number 2.7.1.35: pyridoxal kinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0005524 ATP binding
GO:0008270 zinc ion binding
GO:0008478 pyridoxal kinase activity
GO:0016301 kinase activity
GO:0016773 phosphotransferase activity, alcohol group as acceptor
GO:0030170 pyridoxal phosphate binding
GO:0030955 potassium ion binding
GO:0031402 sodium ion binding
GO:0031403 lithium ion binding
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
Biological Process
GO:0009443 pyridoxal 5'-phosphate salvage
GO:0016310 phosphorylation
GO:0042816 vitamin B6 metabolic process
GO:0042817 pyridoxal metabolic process
GO:0042818 pyridoxamine metabolic process
GO:0042822 pyridoxal phosphate metabolic process
Cellular Component
GO:0005576 extracellular region
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0034774 secretory granule lumen
GO:0035580 specific granule lumen
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4en4, PDBe:4en4, PDBj:4en4
PDBsum4en4
PubMed22879864
UniProtO00764|PDXK_HUMAN Pyridoxal kinase (Gene Name=PDXK)

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