Structure of PDB 3g8e Chain B Binding Site BS01

Receptor Information
>3g8e Chain B (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 IDIS1
InChIInChI=1S/C29H37N3O6/c33-20-24-26(35)27(36)29(38-24)32-16-6-8-22(19-32)11-12-25(34)30-15-5-4-7-21-13-17-31(18-14-21)28(37)23-9-2-1-3-10-23/h1-3,6,8-12,16,19,21,24,26-27,29,33,35-36H,4-5,7,13-15,17-18,20H2/p+1/b12-11+/t24-,26-,27-,29-/m1/s1
InChIKeyNQSRPUVKZPKDIV-NNOPKNNOSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)N2CCC(CC2)CCCCNC(=O)C=Cc3ccc[n+](c3)C4C(C(C(O4)CO)O)O
CACTVS 3.341OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]2cccc(/C=C/C(=O)NCCCCC3CCN(CC3)C(=O)c4ccccc4)c2
CACTVS 3.341OC[CH]1O[CH]([CH](O)[CH]1O)[n+]2cccc(C=CC(=O)NCCCCC3CCN(CC3)C(=O)c4ccccc4)c2
ACDLabs 10.04O=C(c1ccccc1)N2CCC(CC2)CCCCNC(=O)\C=C\c3ccc[n+](c3)C4OC(C(O)C4O)CO
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)N2CCC(CC2)CCCCNC(=O)\C=C\c3ccc[n+](c3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
FormulaC29 H38 N3 O6
Name3-[(1E)-3-oxo-3-({4-[1-(phenylcarbonyl)piperidin-4-yl]butyl}amino)prop-1-en-1-yl]-1-beta-D-ribofuranosylpyridinium;
3-((E)-3-(4-(1-benzoylpiperidin-4-yl)butylamino)-3-oxoprop-1-enyl)-1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyridinium
ChEMBLCHEMBL1233664
DrugBank
ZINCZINC000058650363
PDB chain3g8e Chain A Residue 501 [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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PDB3g8e Crystal structure of Rattus norvegicus Visfatin/PBEF/Nampt in complex with an FK866-based inhibitor
Resolution3.0 Å
Binding residue
(original residue number in PDB)		D16 Y18
Binding residue
(residue number reindexed from 1)		D8 Y10
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.35,Kd=4.5uM
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:3g8e, PDBe:3g8e, PDBj:3g8e
PDBsum3g8e
PubMed19533035
UniProtQ80Z29|NAMPT_RAT Nicotinamide phosphoribosyltransferase (Gene Name=Nampt)

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