Structure of PDB 4o12 Chain B Binding Site BS01

Receptor Information
>4o12 Chain B (length=471) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EFNILLATDSYKVTHYKQYPPNTSKVYSYFECREVKYEETVFYGLQYILN
KYLKGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIEIK
AVPEGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSRE
QKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKG
TDTVAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVT
QFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGNP
LDTVLKVLEILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVEG
MKQKMWSIENIAFGSGGGLLQKLTRDLLNCSFKCSYVVTNGLGINVFKDP
VADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGQDLLHTVFKNGKV
TKSYSFDEIRKNAQLNIELEA
Ligand information
Ligand ID2QG
InChIInChI=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)
InChIKeyBOIPLTNGIAPDBY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc2ccc(OCCCCCC/N=C(\NC#N)Nc1ccncc1)cc2
OpenEye OEToolkits 1.7.6c1cc(ccc1OCCCCCC/N=C(\NC#N)/Nc2ccncc2)Cl
CACTVS 3.385Clc1ccc(OCCCCCCN=C(NC#N)Nc2ccncc2)cc1
OpenEye OEToolkits 1.7.6c1cc(ccc1OCCCCCCN=C(NC#N)Nc2ccncc2)Cl
FormulaC19 H22 Cl N5 O
Name2-[6-(4-chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine
ChEMBLCHEMBL17289
DrugBankDB12980
ZINCZINC000013282570
PDB chain4o12 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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PDB4o12 Structural and biochemical analyses of the catalysis and potency impact of inhibitor phosphoribosylation by human nicotinamide phosphoribosyltransferase.
Resolution2.498 Å
Binding residue
(original residue number in PDB)
D16 Y18
Binding residue
(residue number reindexed from 1)
D9 Y11
Annotation score1
Binding affinityMOAD: ic50=0.002uM
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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Molecular Function

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Biological Process

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Cellular Component
External links
PDB RCSB:4o12, PDBe:4o12, PDBj:4o12
PDBsum4o12
PubMed24797455
UniProtP43490|NAMPT_HUMAN Nicotinamide phosphoribosyltransferase (Gene Name=NAMPT)

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