Structure of PDB 4o12 Chain A Binding Site BS01

Receptor Information

>4o12 Chain A (length=472) 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
VTKSYSFDEIRKNAQLNIELEA

Ligand information

Ligand ID

2QG

InChI

InChI=1S/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25)

InChIKey

BOIPLTNGIAPDBY-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 12.01	Clc2ccc(OCCCCCC/N=C(\NC#N)Nc1ccncc1)cc2
OpenEye OEToolkits 1.7.6	c1cc(ccc1OCCCCCC/N=C(\NC#N)/Nc2ccncc2)Cl
CACTVS 3.385	Clc1ccc(OCCCCCCN=C(NC#N)Nc2ccncc2)cc1
OpenEye OEToolkits 1.7.6	c1cc(ccc1OCCCCCCN=C(NC#N)Nc2ccncc2)Cl

Formula

C19 H22 Cl N5 O

Name

2-[6-(4-chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine

PDB chain

4o12 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	4o12 Structural and biochemical analyses of the catalysis and potency impact of inhibitor phosphoribosylation by human nicotinamide phosphoribosyltransferase.
Resolution	2.498 Å
Binding residue (original residue number in PDB)	Y188 H191 F193 R196 D219 V242 S275 R311
Binding residue (residue number reindexed from 1)	Y172 H175 F177 R180 D203 V226 S259 R295
Annotation score	1
Binding affinity	MOAD: ic50=0.002uM PDBbind-CN: -logKd/Ki=8.70,IC50=0.002uM

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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Cellular Component

External links

PDB	RCSB:4o12, PDBe:4o12, PDBj:4o12
PDBsum	4o12
PubMed	24797455
UniProt	P43490\|NAMPT_HUMAN Nicotinamide phosphoribosyltransferase (Gene Name=NAMPT)

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