Structure of PDB 2i2b Chain A Binding Site BS01

Receptor Information
>2i2b 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
AFHQYEERLDEIAFIGIHTGHLGFYADWRPAEADKLVKLLAKGEYQKVSY
PLLKTTVKYKEATYLALNESTVKSSGGPFVVDVVINDIHFERFRGDGLCM
STPSGTTAYNKSLGGALMHPSIEAMQLTEMASINNVYRTIGSPLVFPKHH
VVSLQPVNDKDFQISVDHLSILHRDVQEIRYEVSAKKIHFARFRSFPFWR
RVHDSFIE
Ligand information
Ligand IDCC5
InChIInChI=1S/C9H11N5O3/c10-7-5-8(12-2-11-7)14(3-13-5)9-6(16)4(15)1-17-9/h2-4,6,9,15-16H,1H2,(H2,10,11,12)/t4-,6-,9-/m1/s1
InChIKeyDTGVOXMKTYPSSO-NVMQTXNBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H](CO3)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3OC[C@@H](O)[C@H]3O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3OC[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(CO3)O)O)N
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OCC(O)C3O)N
FormulaC9 H11 N5 O3
NameBETA-D-ERYTHROFURANOSYL-ADENOSINE
ChEMBL
DrugBank
ZINCZINC000005392897
PDB chain2i2b Chain A Residue 273 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2i2b NAD kinases use substrate-assisted catalysis for specific recognition of NAD.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		N122 E123 Y163 S166
Binding residue
(residue number reindexed from 1)		N118 E119 Y159 S162
Annotation score2
Binding affinityPDBbind-CN: -logKd/Ki=2.44,Ki=3.6mM
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:2i2b, PDBe:2i2b, PDBj:2i2b
PDBsum2i2b
PubMed17686780
UniProtQ8Y8D7|NADK1_LISMO NAD kinase 1 (Gene Name=nadK1)

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