Structure of PDB 8ivu Chain C Binding Site BS01

Receptor Information
>8ivu Chain C (length=466) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EFNILLATDSYKVTHYKQYPPNTSKVYSYFECREKKYEETVFYGLQYILN
KYLKGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIEIK
AVPEGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSRE
QKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKG
TDTVAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVT
QFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGNP
LDTVLKVLEILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVEG
MKQKMWSIENIAFGSGGGLLQKLTRDLLNCSFKCSYVVTNGLGINVFKDP
VADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGQDLLHTVFKNGKV
TKSYSFDEIRKNAQLN
Ligand information
Ligand IDSJ6
InChIInChI=1S/C21H17N3O2/c1-14-4-9-18-19(11-14)26-21(24-18)16-7-5-15(6-8-16)12-23-20(25)17-3-2-10-22-13-17/h2-11,13H,12H2,1H3,(H,23,25)
InChIKeyUNHAWZZVVULEHG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc2nc(oc2c1)c3ccc(CNC(=O)c4cccnc4)cc3
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)oc(n2)c3ccc(cc3)CNC(=O)c4cccnc4
FormulaC21 H17 N3 O2
NameN-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]pyridine-3-carboxamide
ChEMBL
DrugBank
ZINCZINC000016348661
PDB chain8ivu Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8ivu Discovery of a novel NAMPT inhibitor that selectively targets NAPRT-deficient EMT-subtype cancer cells and alleviates chemotherapy-induced peripheral neuropathy.
Resolution2.09001 Å
Binding residue
(original residue number in PDB)		H191 F193 R196 D219 V242 S275 I309 R311 R349 I351 A379
Binding residue
(residue number reindexed from 1)		H174 F176 R179 D202 V225 S258 I292 R294 R332 I334 A362
Annotation score1
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:8ivu, PDBe:8ivu, PDBj:8ivu
PDBsum8ivu
PubMed37771778
UniProtP43490|NAMPT_HUMAN Nicotinamide phosphoribosyltransferase (Gene Name=NAMPT)

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