Structure of PDB 5zwb Chain A Binding Site BS01

Receptor Information
>5zwb Chain A (length=271) Species: 28901 (Salmonella enterica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNHRALQTDIVAVQSQVVYGSVGNSIAVPAIKAQGLRVTAVPTVLFSNTP
HYKTFYGGIIPAEWFAGYLTALNERDALRELKAITTGYMGSADQIVLLSK
WLMAIRASHPEVCILVDPVIGDTDSGMYVQAEIPQAYRTHLLPQAQGLTP
NVFELEMLSGKPCRTLEEAVAAAQSLLSDTLKWVVITSAPGESLETITVA
VVTAQVVEVFAHPRVATELKGTGDLFCAELVSGIVQGKKLTTAAKDAAQR
VLEVMTWTQQCGCDELILPPA
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 chain5zwb Chain A Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5zwb Structural and functional studies on Salmonella typhimurium pyridoxal kinase: the first structural evidence for the formation of Schiff base with the substrate.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		N164 T200 S201 I210 H225 R227 V228 T235 G236 F239 V264 M268
Binding residue
(residue number reindexed from 1)		N151 T187 S188 I197 H212 R214 V215 T222 G223 F226 V251 M255
Annotation score5
Binding affinityMOAD: Kd=0.000000064M
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:0046872 metal ion binding
Biological Process
GO:0009443 pyridoxal 5'-phosphate salvage
GO:0016310 phosphorylation
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:5zwb, PDBe:5zwb, PDBj:5zwb
PDBsum5zwb
PubMed31116912
UniProtA0A0F7J8S0

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