Structure of PDB 2g96 Chain A Binding Site BS01

Receptor Information
>2g96 Chain A (length=463) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FNILLATDSYKVTHYKQYPPNTSKVYSYFECREYEETVFYGLQYILNKYL
KGKVVTKEKIQEAKEVYREHFQDDVFNERGWNYILEKYDGHLPIEVKAVP
EGSVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSREQKK
ILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKGTDT
VAGIALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVTQFS
SVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTEAPLIIRPDSGNPLDT
VLKVLDILGKKFPVSENSKGYKLLPPYLRVIQGDGVDINTLQEIVEGMKQ
KKWSIENVSFGSGGALLQKLTRDLLNCSFKCSYVVTNGLGVNVFKDPVAD
PNKRSKKGRLSLHRTPAGTFVTLEEGKGDLEEYGHDLLHTVFKNGKVTKS
YSFDEVRKNAQLN
Ligand information
Ligand IDNMN
InChIInChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p+1/t7-,8-,9-,11-/m1/s1
InChIKeyDAYLJWODMCOQEW-TURQNECASA-O
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)N
ACDLabs 10.04O=C(c1ccc[n+](c1)C2OC(C(O)C2O)COP(=O)(O)O)N
FormulaC11 H16 N2 O8 P
NameBETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE;
NICOTINAMIDE MONONUCLEOTIDE
ChEMBL
DrugBank
ZINCZINC000004228273
PDB chain2g96 Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2g96 Crystal Structure of Visfatin/Pre-B Cell Colony-enhancing Factor 1/Nicotinamide Phosphoribosyltransferase, Free and in Complex with the Anti-cancer Agent FK-866
Resolution2.9 Å
Binding residue
(original residue number in PDB)		F193 R196 D219 R311 D313 G353 G383 G384
Binding residue
(residue number reindexed from 1)		F173 R176 D199 R291 D293 G333 G363 G364
Annotation score3
Binding affinityPDBbind-CN: -logKd/Ki=4.28,Kd=52.8uM
Enzymatic activity
Enzyme Commision number 2.4.2.12: nicotinamide phosphoribosyltransferase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0005125 cytokine activity
GO:0016757 glycosyltransferase activity
GO:0042802 identical protein binding
GO:0047280 nicotinamide phosphoribosyltransferase activity
GO:1901363 heterocyclic compound binding
Biological Process
GO:0001774 microglial cell activation
GO:0007165 signal transduction
GO:0007565 female pregnancy
GO:0007623 circadian rhythm
GO:0008286 insulin receptor signaling pathway
GO:0009435 NAD biosynthetic process
GO:0010507 negative regulation of autophagy
GO:0014070 response to organic cyclic compound
GO:0014916 regulation of lung blood pressure
GO:0019363 pyridine nucleotide biosynthetic process
GO:0032922 circadian regulation of gene expression
GO:0045944 positive regulation of transcription by RNA polymerase II
GO:0048511 rhythmic process
GO:0048661 positive regulation of smooth muscle cell proliferation
GO:0051770 positive regulation of nitric-oxide synthase biosynthetic process
GO:0060612 adipose tissue development
GO:0071456 cellular response to hypoxia
GO:0071479 cellular response to ionizing radiation
GO:1904646 cellular response to amyloid-beta
GO:1905377 response to D-galactose
GO:2000773 negative regulation of cellular senescence
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005634 nucleus
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:2g96, PDBe:2g96, PDBj:2g96
PDBsum2g96
PubMed16901503
UniProtQ80Z29|NAMPT_RAT Nicotinamide phosphoribosyltransferase (Gene Name=Nampt)

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