Structure of PDB 3v7w Chain A Binding Site BS01

Receptor Information
>3v7w Chain A (length=260) Species: 1639 (Listeria monocytogenes) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKYMITSKGDEKSDLLRLNMIAGFGEYDMEYDDVEPEIVISIGGDGTFLS
AFHQYEERLDEIAFIGIHTGHLGFYADWRPAEADKLVKLLAKGEYQKVSY
PLLKTTVKYKEATYLALNESTVKSSGGPFVVDVVINDIHFERFRGDGLCM
STPSGTTAYNKSLGGALMHPSIEAMQLTEMASINNRVYRTIGSPLVFPKH
HVVSLQPVNDKDFQISVDHLSILHRDVQEIRYEVSAKKIHFARFRSFPFW
RRVHDSFIED
Ligand information
Ligand IDZAS
InChIInChI=1S/C10H12N8O3/c11-8-5-9(14-2-13-8)18(3-15-5)10-7(20)6(19)4(21-10)1-16-17-12/h2-4,6-7,10,19-20H,1H2,(H2,11,13,14)/t4-,6-,7-,10-/m1/s1
InChIKeySKWSYTVBPHWKHX-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CN=[N+]=[N-])O)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN=[N+]=[N-])O)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CN=[N+]=[N-])[CH](O)[CH]3O
ACDLabs 12.01Nc1ncnc2c1ncn2C1OC(C/N=[N+]=[N-])C(O)C1O
FormulaC10 H12 N8 O3
Name5'-azido-5'-deoxyadenosine
ChEMBL
DrugBank
ZINC
PDB chain3v7w Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3v7w Screening and In Situ Synthesis Using Crystals of a NAD Kinase Lead to a Potent Antistaphylococcal Compound.
Resolution2.0102 Å
Binding residue
(original residue number in PDB)		D45 L72 F74 Y75 N122 T161 A162
Binding residue
(residue number reindexed from 1)		D45 L72 F74 Y75 N118 T157 A158
Annotation score3
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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Biological Process
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Cellular Component
External links
PDB RCSB:3v7w, PDBe:3v7w, PDBj:3v7w
PDBsum3v7w
PubMed22608967
UniProtQ8Y8D7|NADK1_LISMO NAD kinase 1 (Gene Name=nadK1)

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