Structure of PDB 5wi0 Chain B Binding Site BS01

Receptor Information
>5wi0 Chain B (length=464) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FNILLATDSYKVTHYKQYPPNTSKVYSYFECREYEETVFYGLQYILNKYL
KGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIEIKAVP
EGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSREQKK
ILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKGTDT
VAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVTQFS
SVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGNPLDT
VLKVLEILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVEGMKQ
KMWSIENIAFGSGGGLLQKLTRDLLNCSFKCSYVVTNGLGINVFKDPVAD
PNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGQDLLHTVFKNGKVTKS
YSFDEIRKNAQLNI
Ligand information
Ligand IDAQ1
InChIInChI=1S/C13H14FN3O/c1-2-5-9-8-12(18)17-13(15-9)16-11-7-4-3-6-10(11)14/h3-4,6-8H,2,5H2,1H3,(H2,15,16,17,18)
InChIKeyPKDFHRREPYQILX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.6		CCCC1=CC(=O)NC(=N1)Nc2ccccc2F
ACDLabs 12.01N2=C(Nc1c(F)cccc1)NC(C=C2CCC)=O
FormulaC13 H14 F N3 O
Name2-[(2-fluorophenyl)amino]-6-propylpyrimidin-4(3H)-one
ChEMBLCHEMBL4210011
DrugBank
ZINCZINC000005182435
PDB chain5wi0 Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5wi0 Fragment-based discovery of a potent NAMPT inhibitor.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		D16 Y18
Binding residue
(residue number reindexed from 1)		D8 Y10
Annotation score1
Binding affinityMOAD: ic50=360uM
BindingDB: IC50=360000nM
Enzymatic activity
Enzyme Commision number 2.4.2.12: nicotinamide phosphoribosyltransferase.
Gene Ontology
Molecular Function
GO:0005125 cytokine activity
GO:0005515 protein binding
GO:0016757 glycosyltransferase activity
GO:0042802 identical protein binding
GO:0047280 nicotinamide phosphoribosyltransferase activity
Biological Process
GO:0007165 signal transduction
GO:0007267 cell-cell signaling
GO:0007623 circadian rhythm
GO:0008284 positive regulation of cell population proliferation
GO:0008286 insulin receptor signaling pathway
GO:0009435 NAD biosynthetic process
GO:0019363 pyridine nucleotide biosynthetic process
GO:0032922 circadian regulation of gene expression
GO:0034356 NAD biosynthesis via nicotinamide riboside salvage pathway
GO:0045944 positive regulation of transcription by RNA polymerase II
GO:0048511 rhythmic process
GO:0051770 positive regulation of nitric-oxide synthase biosynthetic process
GO:0060612 adipose tissue development
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0016607 nuclear speck
GO:0030054 cell junction
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5wi0, PDBe:5wi0, PDBj:5wi0
PDBsum5wi0
PubMed29287958
UniProtP43490|NAMPT_HUMAN Nicotinamide phosphoribosyltransferase (Gene Name=NAMPT)

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