Structure of PDB 8dsm Chain B Binding Site BS02

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 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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)		G185 Y188 K189 H191 F193 R196 V242 A244 S275 P307 I309 R311 R349 I378 A379
Binding residue
(residue number reindexed from 1)		G169 Y172 K173 H175 F177 R180 V226 A228 S259 P291 I293 R295 R333 I362 A363
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

View graph for
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)

[Back to BioLiP]