Structure of PDB 4jr5 Chain A Binding Site BS01

Receptor Information
>4jr5 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 ID1LS
InChIInChI=1S/C18H22N4O2S2/c23-26(24,22-11-2-1-3-12-22)17-8-6-16(7-9-17)21-18(25)20-14-15-5-4-10-19-13-15/h4-10,13H,1-3,11-12,14H2,(H2,20,21,25)
InChIKeyNIADLWNDYLCGNO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cnc1)CNC(=S)Nc2ccc(cc2)S(=O)(=O)N3CCCCC3
CACTVS 3.370O=[S](=O)(N1CCCCC1)c2ccc(NC(=S)NCc3cccnc3)cc2
ACDLabs 12.01O=S(=O)(c2ccc(NC(=S)NCc1cccnc1)cc2)N3CCCCC3
FormulaC18 H22 N4 O2 S2
Name1-[4-(piperidin-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)thiourea
ChEMBLCHEMBL1586371
DrugBank
ZINCZINC000005581126
PDB chain4jr5 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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PDB4jr5 Structure-based identification of ureas as novel nicotinamide phosphoribosyltransferase (nampt) inhibitors.
Resolution1.906 Å
Binding residue
(original residue number in PDB)		H191 F193 D219 V242 A244 S275 R311 I351 A379
Binding residue
(residue number reindexed from 1)		H175 F177 D203 V226 A228 S259 R295 I335 A363
Annotation score1
Binding affinityMOAD: ic50=0.007uM
PDBbind-CN: -logKd/Ki=8.15,IC50=0.007uM
BindingDB: IC50=9.9nM
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:4jr5, PDBe:4jr5, PDBj:4jr5
PDBsum4jr5
PubMed23617784
UniProtP43490|NAMPT_HUMAN Nicotinamide phosphoribosyltransferase (Gene Name=NAMPT)

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