Structure of PDB 1rfu Chain A Binding Site BS02

Receptor Information
>1rfu Chain A (length=312) Species: 9940 (Ovis aries) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEEECRVLSIQSHVVRGYVGNRAATFPLQVLGFEVDAVNSVQFSNHTGYS
HWKGQVLNSDELQELYDGLKLNHVNQYDYVLTGYTRDKSFLAMVVDIVQE
LKQQNPRLVYVCDPVMGDQRNGEGAMYVPDDLLPVYREKVVPVADIITPN
QFEAELLTGRKIHSQEEALEVMDMLHSMGPDTVVITSSNLLSPRGSDYLM
ALGSQRTRAPDGSVVTQRIRMEMHKVDAVFVGTGDLFAAMLLAWTHKHPN
NLKVACEKTVSAMHHVLQRTIKCAKAKSGEGVKPSPAQLELRMVQSKKDI
ESPEIVVQATVL
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain1rfu Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1rfu Conformational changes in the reaction of pyridoxal kinase
Resolution2.8 Å
Binding residue
(original residue number in PDB)		N150 T186 S187 L199 M223 K225 V226 T233 G234 F237 L267
Binding residue
(residue number reindexed from 1)		N150 T186 S187 L199 M223 K225 V226 T233 G234 F237 L267
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.35: pyridoxal kinase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0008478 pyridoxal kinase activity
GO:0016301 kinase activity
GO:0046872 metal ion binding
Biological Process
GO:0009443 pyridoxal 5'-phosphate salvage
GO:0016310 phosphorylation
GO:0042816 vitamin B6 metabolic process
Cellular Component
GO:0005737 cytoplasm
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:1rfu, PDBe:1rfu, PDBj:1rfu
PDBsum1rfu
PubMed14722069
UniProtP82197|PDXK_SHEEP Pyridoxal kinase (Gene Name=PDXK)

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