Structure of PDB 3g8e Chain B Binding Site BS02

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 B Residue 502 [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)		Y188 F193 D219 V242 A244 S275 I309 R311 D313 R349 E376 N377 S379
Binding residue
(residue number reindexed from 1)		Y168 F173 D199 V222 A224 S255 I289 R291 D293 R329 E356 N357 S359
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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