Structure of PDB 6rbv Chain A Binding Site BS01

Receptor Information
>6rbv Chain A (length=264) Species: 169963 (Listeria monocytogenes EGD-e) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKYMITSKGDEKSDLLRLNMIAGFGEYDMEYDDVEPEIVISIGGDGTFLS
AFHQYEERLDEIAFIGIHTGHLGFYADWRPAEADKLVKLLAKGEYQKVSY
PLLKTTVKYGIGKKEATYLALNESTVKSSGGPFVVDVVINDIHFERFRGD
GLCMSTPSGTTAYNKSLGGALMHPSIEAMQLTEMASINNRVYRTIGSPLV
FPKHHVVSLQPVNDKDFQISVDHLSILHRDVQEIRYEVSAKKIHFARFRS
FPFWRRVHDSFIED
Ligand information
Ligand IDJYE
InChIInChI=1S/C8H9BrN8/c9-8-15-5-6(10)12-4-13-7(5)17(8)3-1-2-14-16-11/h4H,1-3H2,(H2,10,12,13)
InChIKeyMCUGUHUWEQYYKC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(CCCN=[N+]=[N-])c(Br)nc12
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(c(n2)Br)CCCN=[N+]=[N-])N
FormulaC8 H9 Br N8
Name9-(3-azidopropyl)-8-bromanyl-purin-6-amine
ChEMBL
DrugBank
ZINC
PDB chain6rbv Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6rbv From Substrate to Fragments to Inhibitor ActiveIn VivoagainstStaphylococcus aureus.
Resolution2.29 Å
Binding residue
(original residue number in PDB)		D45 F74 N122 T161 A162
Binding residue
(residue number reindexed from 1)		D45 F74 N122 T161 A162
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.1.23: NAD(+) kinase.
Gene Ontology
Molecular Function
GO:0003951 NAD+ kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0046872 metal ion binding
GO:0051287 NAD binding
Biological Process
GO:0006741 NADP biosynthetic process
GO:0016310 phosphorylation
GO:0019674 NAD metabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Cellular Component
External links
PDB RCSB:6rbv, PDBe:6rbv, PDBj:6rbv
PDBsum6rbv
PubMed32017533
UniProtQ8Y8D7|NADK1_LISMO NAD kinase 1 (Gene Name=nadK1)

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