Structure of PDB 3v8n Chain A Binding Site BS02

Receptor Information
>3v8n Chain A (length=257) Species: 1639 (Listeria monocytogenes) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKYMITSKGDEKSDLLRLNMIAGFGEYDMEYDDVEPEIVISIGGDGTFLS
AFHQYEERLDEIAFIGIHTGHLGFYADWRPAEADKLVKLLAKGEYQKVSY
PLLKTTVKYGEATYLALNESTVKSSGGPFVVDVVINDIHFERFRGDGLCM
STPSGTTAYNKSLGGALMHPSIEAMQLTEMASINNRTIGSPLVFPKHHVV
SLQPVNDKDFQISVDHLSILHRDVQEIRYEVSAKKIHFARFRSFPFWRRV
HDSFIED
Ligand information
Ligand ID5CI
InChIInChI=1S/C16H19BrN6O9/c17-15-22-8-11(18)20-4-21-12(8)23(15)13-10(29)9(28)5(32-13)3-19-14(30)16(31,1-6(24)25)2-7(26)27/h4-5,9-10,13,28-29,31H,1-3H2,(H,19,30)(H,24,25)(H,26,27)(H2,18,20,21)/t5-,9-,10-,13-/m1/s1
InChIKeyQQTQAKWRRPPHOE-MSTPSEHLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(c(n2)Br)C3C(C(C(O3)CNC(=O)C(CC(=O)O)(CC(=O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n([CH]3O[CH](CNC(=O)C(O)(CC(O)=O)CC(O)=O)[CH](O)[CH]3O)c(Br)nc12
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(c(n2)Br)[C@H]3[C@@H]([C@@H]([C@H](O3)CNC(=O)C(CC(=O)O)(CC(=O)O)O)O)O)N
ACDLabs 12.01O=C(O)CC(O)(C(=O)NCC3OC(n2c(Br)nc1c(ncnc12)N)C(O)C3O)CC(=O)O
CACTVS 3.370Nc1ncnc2n([C@@H]3O[C@H](CNC(=O)C(O)(CC(O)=O)CC(O)=O)[C@@H](O)[C@H]3O)c(Br)nc12
FormulaC16 H19 Br N6 O9
Name8-bromo-5'-{[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]amino}-5'-deoxyadenosine
ChEMBL
DrugBank
ZINCZINC000098208514
PDB chain3v8n 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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PDB3v8n Screening and In Situ Synthesis Using Crystals of a NAD Kinase Lead to a Potent Antistaphylococcal Compound.
Resolution2.3801 Å
Binding residue
(original residue number in PDB)		G46 E123 Y163 S166
Binding residue
(residue number reindexed from 1)		G46 E119 Y159 S162
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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Biological Process
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Cellular Component
External links
PDB RCSB:3v8n, PDBe:3v8n, PDBj:3v8n
PDBsum3v8n
PubMed22608967
UniProtQ8Y8D7|NADK1_LISMO NAD kinase 1 (Gene Name=nadK1)

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