Structure of PDB 8wr2 Chain B Binding Site BS02

Receptor Information
>8wr2 Chain B (length=309) 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
VACEKTVSTLHHVLQRTIQCAKAQAGEGVRPSPMQLELRMVQSKRDIEDP
EIVVQATVL
Ligand information
Ligand IDLU2
InChIInChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
InChIKeyIQPNAANSBPBGFQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccc(O)c(O)c3
OpenEye OEToolkits 1.7.6c1cc(c(cc1C2=CC(=O)c3c(cc(cc3O2)O)O)O)O
ACDLabs 12.01O=C1c3c(OC(=C1)c2ccc(O)c(O)c2)cc(O)cc3O
FormulaC15 H10 O6
Name2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one;
Luteolin
ChEMBLCHEMBL151
DrugBankDB15584
ZINCZINC000018185774
PDB chain8wr2 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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PDB8wr2 Discovery and characterization of natural product luteolin as an effective inhibitor of human pyridoxal kinase.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		T186 L199 K225 V226 T233 G234 F237 V260 L263 H264 L267
Binding residue
(residue number reindexed from 1)		T183 L196 K222 V223 T230 G231 F234 V257 L260 H261 L264
Annotation score1
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:8wr2, PDBe:8wr2, PDBj:8wr2
PDBsum8wr2
PubMed38150934
UniProtO00764|PDXK_HUMAN Pyridoxal kinase (Gene Name=PDXK)

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