Structure of PDB 5wi0 Chain B Binding Site BS02

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 B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5wi0 Fragment-based discovery of a potent NAMPT inhibitor.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		H191 F193 R196 D219 S241 V242 A244 S275 R311
Binding residue
(residue number reindexed from 1)		H171 F173 R176 D199 S221 V222 A224 S255 R291
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

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

[Back to BioLiP]