Structure of PDB 6atb Chain A Binding Site BS01

Receptor Information
>6atb Chain A (length=466) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FNILLATDSYKVTHYKQYPPNTSKVYSYFECREKKYEETVFYGLQYILNK
YLKGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIEIKA
VPEGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSREQ
KKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKGT
DTVAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVTQ
FSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGNPL
DTVLKVLEILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVEGM
KQKMWSIENIAFGSGGGLLQKLTRDLLNCSFKCSYVVTNGLGINVFKDPV
ADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGQDLLHTVFKNGKVT
KSYSFDEIRKNAQLNI
Ligand information
Ligand IDBWA
InChIInChI=1S/C22H18N4O3/c27-20-18-5-1-2-6-19(18)21(28)26(20)14-15-7-9-17(10-8-15)25-22(29)24-13-16-4-3-11-23-12-16/h1-12H,13-14H2,(H2,24,25,29)
InChIKeyKKBVILNJYCRNQY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)N(C2=O)Cc3ccc(cc3)NC(=O)NCc4cccnc4
CACTVS 3.385O=C(NCc1cccnc1)Nc2ccc(CN3C(=O)c4ccccc4C3=O)cc2
ACDLabs 12.01c1(ccc(cc1)CN3C(=O)c2ccccc2C3=O)NC(=O)NCc4cnccc4
FormulaC22 H18 N4 O3
NameN-{4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl}-N'-[(pyridin-3-yl)methyl]urea
ChEMBLCHEMBL4206641
DrugBank
ZINC
PDB chain6atb 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

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PDB6atb Identification and structure based design of cellularly active cyclo-propyl carboxamide Nicotinamide phosphoribosyltransferase (NAMPT) inhibitors
Resolution2.53 Å
Binding residue
(original residue number in PDB)		H191 F193 D219 V242 A244 P273 S275 P307 R311 I351
Binding residue
(residue number reindexed from 1)		H173 F175 D201 V224 A226 P255 S257 P289 R293 I333
Annotation score1
Binding affinityBindingDB: IC50=3.1nM
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:6atb, PDBe:6atb, PDBj:6atb
PDBsum6atb
PubMed
UniProtP43490|NAMPT_HUMAN Nicotinamide phosphoribosyltransferase (Gene Name=NAMPT)

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