Structure of PDB 2gvj Chain B Binding Site BS01

Receptor Information
>2gvj Chain B (length=464) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FNILLATDSYKVTHYKQYPPNTSKVYSYFECREYEETVFYGLQYILNKYL
KGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIEIKAVP
EGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSREQKK
ILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKGTDT
VAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVTQFS
SVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGNPLDT
VLKVLEILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVEGMKQ
KMWSIENIAFGSGGGLLQKLTRDLLNCSFKCSYVVTNGLGINVFKDPVAD
PNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGQDLLHTVFKNGKVTKS
YSFDEIRKNAQLNI
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 chain2gvj Chain B Residue 501 [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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PDB2gvj Molecular basis for the inhibition of human NMPRTase, a novel target for anticancer agents.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		F193 R196 D219 V242 A244 S275 R311 R349 E376 I378 A379
Binding residue
(residue number reindexed from 1)		F173 R176 D199 V222 A224 S255 R291 R329 E356 I358 A359
Annotation score1
Binding affinityMOAD: Ki=0.3nM
PDBbind-CN: -logKd/Ki=9.52,Ki=0.3nM
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:2gvj, PDBe:2gvj, PDBj:2gvj
PDBsum2gvj
PubMed16783377
UniProtP43490|NAMPT_HUMAN Nicotinamide phosphoribosyltransferase (Gene Name=NAMPT)

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