Structure of PDB 4o1b Chain A Binding Site BS04

Receptor Information
>4o1b 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
RTDTVAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIV
TQFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGN
PLDTVLKVLEILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVE
GMKQKMWSIENIAFGSGGGLLQKLTRDLLNCSFKCSYVVTNGLGINVFKD
PVADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGQDLLHTVFKNGK
VTKSYSFDEIRKNAQLNIELE
Ligand information
Ligand IDDGB
InChIInChI=1S/C24H29N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28)/b12-11+
InChIKeyKPBNHDGDUADAGP-VAWYXSNFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(=O)N2CCC(CC2)CCCCNC(=O)C=Cc3cccnc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(=O)N2CCC(CC2)CCCCNC(=O)/C=C/c3cccnc3
CACTVS 3.385O=C(NCCCCC1CCN(CC1)C(=O)c2ccccc2)C=Cc3cccnc3
ACDLabs 12.01O=C(/C=C/c1cccnc1)NCCCCC2CCN(CC2)C(=O)c3ccccc3
CACTVS 3.385O=C(NCCCCC1CCN(CC1)C(=O)c2ccccc2)\C=C\c3cccnc3
FormulaC24 H29 N3 O2
Name(2E)-N-{4-[1-(benzenecarbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-yl)prop-2-enamide;
FK-866
ChEMBLCHEMBL566757
DrugBankDB12731
ZINCZINC000003828115
PDB chain4o1b Chain B 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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PDB4o1b Structural Basis for Resistance to Diverse Classes of NAMPT Inhibitors.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		D16 Y18
Binding residue
(residue number reindexed from 1)		D9 Y11
Annotation score1
Binding affinityMOAD: ic50=0.385uM
PDBbind-CN: -logKd/Ki=6.41,IC50=0.385uM
BindingDB: IC50=3.0nM,Ki=0.30nM
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:4o1b, PDBe:4o1b, PDBj:4o1b
PDBsum4o1b
PubMed25285661
UniProtP43490|NAMPT_HUMAN Nicotinamide phosphoribosyltransferase (Gene Name=NAMPT)

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