Structure of PDB 6peb Chain B Binding Site BS01

Receptor Information
>6peb Chain B (length=468) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AEFNILLATDSYKVTHYKQYPPNTSKVYSYFECREKKYEETVFYGLQYIL
NKYLKGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIEI
KAVPEGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSR
EQKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFK
GTDTVAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIV
TQFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGN
PLDTVLKVLEILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVE
GMKQKMWSIENIAFGSGGGLLQKLTRDLLNCSFKCSYVVTNGLGINVFKD
PVADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGQDLLHTVFKNGK
VTKSYSFDEIRKNAQLNI
Ligand information
Ligand IDOE4
InChIInChI=1S/C24H20N4O3/c29-22-20-5-1-2-6-21(20)23(30)28(22)13-16-7-9-19(10-8-16)26-24(31)27-14-18(15-27)17-4-3-11-25-12-17/h1-12,18H,13-15H2,(H,26,31)
InChIKeyBXJQNJNBPGVHBT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1cncc(c1)C5CN(C(Nc2ccc(cc2)CN3C(c4c(C3=O)cccc4)=O)=O)C5
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=O)N(C2=O)Cc3ccc(cc3)NC(=O)N4CC(C4)c5cccnc5
CACTVS 3.385O=C(Nc1ccc(CN2C(=O)c3ccccc3C2=O)cc1)N4CC(C4)c5cccnc5
FormulaC24 H20 N4 O3
NameN-{4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl}-3-(pyridin-3-yl)azetidine-1-carboxamide
ChEMBLCHEMBL4546918
DrugBank
ZINC
PDB chain6peb Chain A Residue 601 [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]
PDB6peb Scaffold Morphing Identifies 3-Pyridyl Azetidine Ureas as Inhibitors of Nicotinamide Phosphoribosyltransferase (NAMPT).
Resolution2.46 Å
Binding residue
(original residue number in PDB)		D16 Y18
Binding residue
(residue number reindexed from 1)		D10 Y12
Annotation score1
Binding affinityMOAD: ic50=2.7nM
PDBbind-CN: -logKd/Ki=8.57,IC50=2.7nM
BindingDB: IC50=2.7nM
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:6peb, PDBe:6peb, PDBj:6peb
PDBsum6peb
PubMed31749905
UniProtP43490|NAMPT_HUMAN Nicotinamide phosphoribosyltransferase (Gene Name=NAMPT)

[Back to BioLiP]