Structure of PDB 4eoh Chain B Binding Site BS01

Receptor Information
>4eoh Chain B (length=307) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ECRVLSIQSHVIRGYVGNRAATFPLQVLGFEIDAVNSVQFSNHTGYAHWK
GQVLNSDELQELYEGLRLNNMNKYDYVLTGYTRDKSFLAMVVDIVQELKQ
QNPRLVYVCDPVLGDKWDGEGSMYVPEDLLPVYKEKVVPLADIITPNQFE
AELLSGRKIHSQEEALRVMDMLHSMGPDTVVITSSDLPSPQGSNYLIVLG
SQRRRNPAGSVVMERIRMDIRKVDAVFVGTGDLFAAMLLAWTHKHPNNLK
VACEKTVSTLHHVLQRTIQCAKAQAGVRPSPMQLELRMVQSKRDIEDPEI
VVQATVL
Ligand information
Ligand IDTEP
InChIInChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
InChIKeyZFXYFBGIUFBOJW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN1c2c([nH]cn2)C(=O)N(C1=O)C
CACTVS 3.341CN1C(=O)N(C)c2nc[nH]c2C1=O
ACDLabs 10.04O=C2N(c1ncnc1C(=O)N2C)C
FormulaC7 H8 N4 O2
NameTHEOPHYLLINE
ChEMBLCHEMBL190
DrugBankDB00277
ZINCZINC000018043251
PDB chain4eoh Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4eoh Crystal structures of human pyridoxal kinase in complex with the neurotoxins, ginkgotoxin and theophylline: insights into pyridoxal kinase inhibition.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		S12 Y84 V231 D235
Binding residue
(residue number reindexed from 1)		S9 Y81 V228 D232
Annotation score1
Binding affinityMOAD: Ki=50uM
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:4eoh, PDBe:4eoh, PDBj:4eoh
PDBsum4eoh
PubMed22879864
UniProtO00764|PDXK_HUMAN Pyridoxal kinase (Gene Name=PDXK)

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