Structure of PDB 8dsm Chain B Binding Site BS01

Receptor Information
>8dsm Chain B (length=469) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EFNILLATDSYKVTHYKQYPPNTSKVYSYFECREKVKYEETVFYGLQYIL
NKYLKGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIEI
KAVPEGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSR
EQKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFK
GTDTVAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIV
TQFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGN
PLDTVLKVLEILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVE
GMKQKMWSIENIAFGSGGGLLQKLTRDLLNCSFKCSYVVTNGLGINVFKD
PVADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGQDLLHTVFKNGK
VTKSYSFDEIRKNAQLNIE
Ligand information
Ligand IDTK0
InChIInChI=1S/C37H34N6O2S2/c44-34(12-8-26-3-1-15-38-21-26)39-16-13-25-5-9-28(10-6-25)33-20-31-35(41-24-42-37(31)47-33)43-17-2-4-30(23-43)36(45)40-22-27-7-11-32-29(19-27)14-18-46-32/h1,3,5-12,14-15,18-21,24,30H,2,4,13,16-17,22-23H2,(H,39,44)(H,40,45)/b12-8+/t30-/m0/s1
InChIKeyXNJMWNJMIWAGCW-CRZWDPOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cnc1)/C=C/C(=O)NCCc2ccc(cc2)c3cc4c(ncnc4s3)N5CCC[C@@H](C5)C(=O)NCc6ccc7c(c6)ccs7
CACTVS 3.385O=C(NCCc1ccc(cc1)c2sc3ncnc(N4CCC[C@@H](C4)C(=O)NCc5ccc6sccc6c5)c3c2)\C=C\c7cccnc7
ACDLabs 12.01O=C(NCc1ccc2sccc2c1)C1CCCN(C1)c1ncnc2sc(cc12)c1ccc(CCNC(=O)/C=C/c2cccnc2)cc1
OpenEye OEToolkits 2.0.7c1cc(cnc1)C=CC(=O)NCCc2ccc(cc2)c3cc4c(ncnc4s3)N5CCCC(C5)C(=O)NCc6ccc7c(c6)ccs7
CACTVS 3.385O=C(NCCc1ccc(cc1)c2sc3ncnc(N4CCC[CH](C4)C(=O)NCc5ccc6sccc6c5)c3c2)C=Cc7cccnc7
FormulaC37 H34 N6 O2 S2
Name(3S)-N-[(1-benzothiophen-5-yl)methyl]-1-[6-(4-{2-[(2E)-3-(pyridin-3-yl)prop-2-enamido]ethyl}phenyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8dsm Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8dsm A structural mechanism for positive allosteric modulation of nicotinamide phosphoribosyltransferase to elevate cellular NAD+
Resolution2.75 Å
Binding residue
(original residue number in PDB)		D16 Y18
Binding residue
(residue number reindexed from 1)		D9 Y11
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8dsm, PDBe:8dsm, PDBj:8dsm
PDBsum8dsm
PubMed
UniProtP43490|NAMPT_HUMAN Nicotinamide phosphoribosyltransferase (Gene Name=NAMPT)

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