Structure of PDB 3v7y Chain A Binding Site BS02

Receptor Information
>3v7y Chain A (length=258) Species: 1639 (Listeria monocytogenes) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKYMITSKGDEKSDLLRLNMIAGFGEYDMEYDDVEPEIVISIGGDGTFLS
AFHQYEERLDEIAFIGIHTGHLGFYADWRPAEADKLVKLLAKYQKVSYPL
LKTTVKYGIEATYLALNESTVKSSGGPFVVDVVINDIHFERFRGDGLCMS
TPSGTTAYNKSLGGALMHPSIEAMQLTEMASINNRVYRTIGSPLVFPKHH
VVSLQPVNDKDFQISVDHLSILHRDVQEIRYEVSAKKIHFARFRSFPFWR
RVHDSFIE
Ligand information
Ligand IDA3N
InChIInChI=1S/C13H16N6O3/c1-2-3-15-4-7-9(20)10(21)13(22-7)19-6-18-8-11(14)16-5-17-12(8)19/h1,5-7,9-10,13,15,20-21H,3-4H2,(H2,14,16,17)/t7-,9-,10-,13-/m1/s1
InChIKeyWYZJLWUBEMXBJJ-QYVSTXNMSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CNCC#C)[C@@H](O)[C@H]3O
ACDLabs 12.01n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CNCC#C)N
OpenEye OEToolkits 1.7.6C#CCNCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CNCC#C)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6C#CCNC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
FormulaC13 H16 N6 O3
Name5'-deoxy-5'-(prop-2-yn-1-ylamino)adenosine
ChEMBLCHEMBL2171184
DrugBank
ZINCZINC000095553067
PDB chain3v7y Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3v7y Screening and In Situ Synthesis Using Crystals of a NAD Kinase Lead to a Potent Antistaphylococcal Compound.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		D45 F74 Y75 N122 T161 A162
Binding residue
(residue number reindexed from 1)		D45 F74 Y75 N117 T156 A157
Annotation score2
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3v7y, PDBe:3v7y, PDBj:3v7y
PDBsum3v7y
PubMed22608967
UniProtQ8Y8D7|NADK1_LISMO NAD kinase 1 (Gene Name=nadK1)

[Back to BioLiP]