Structure of PDB 4o10 Chain A Binding Site BS02

Receptor Information
>4o10 Chain A (length=471) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EFNILLATDSYKVTHYKQYPPNTSKVYSYFECREKKKYEETVFYGLQYIL
NKYLKGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIEI
KAVPEGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSR
EQKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFK
GTDTVAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIV
TQFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGN
PLDTVLKVLEILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVE
GMKQKMWSIENIAFGSGGGLLQKLTRDLLNCSFKCSYVVTNGLGINVFKD
PVADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGQDLLHTVFKNGK
VTKSYSFDEIRKNAQLNIELE
Ligand information
Ligand ID2QF
InChIInChI=1S/C22H16F2N2O3S/c23-17-11-18(24)13-21(12-17)30(28,29)20-5-3-15(4-6-20)14-25-22(27)16-7-9-26-8-1-2-19(26)10-16/h1-13H,14H2,(H,25,27)
InChIKeyXVCMNEXVVACQMR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Fc1cc(F)cc(c1)[S](=O)(=O)c2ccc(CNC(=O)c3ccn4cccc4c3)cc2
OpenEye OEToolkits 1.7.6c1cc2cc(ccn2c1)C(=O)NCc3ccc(cc3)S(=O)(=O)c4cc(cc(c4)F)F
ACDLabs 12.01Fc1cc(cc(F)c1)S(=O)(=O)c2ccc(cc2)CNC(=O)c4cc3cccn3cc4
FormulaC22 H16 F2 N2 O3 S
NameN-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}indolizine-7-carboxamide
ChEMBL
DrugBank
ZINCZINC000098208237
PDB chain4o10 Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4o10 Structural and biochemical analyses of the catalysis and potency impact of inhibitor phosphoribosylation by human nicotinamide phosphoribosyltransferase.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		D16 Y18
Binding residue
(residue number reindexed from 1)		D9 Y11
Annotation score1
Binding affinityMOAD: ic50=0.078uM
PDBbind-CN: -logKd/Ki=7.11,IC50=0.078uM
BindingDB: IC50=78nM
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:4o10, PDBe:4o10, PDBj:4o10
PDBsum4o10
PubMed24797455
UniProtP43490|NAMPT_HUMAN Nicotinamide phosphoribosyltransferase (Gene Name=NAMPT)

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