Structure of PDB 8dsm Chain A Binding Site BS01
Receptor Information
>8dsm Chain A (length=468) Species:
9606
(Homo sapiens) [
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EFNILLATDSYKVTHYKQYPPNTSKVYSYFECREKKVKYEETVFYGLQYI
LNKYLKGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIE
IKAVPEGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNS
REQKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNF
KGTDTVAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHI
VTQFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSG
NPLDTVLKVLEILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIV
EGMKQKMWSIENIAFGSGGGLLQKLTRDLLNCSFKCSYVVTNGLGINVFK
DPVADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGQDLLHTVFKNG
KVTKSYSFDEIRKNAQLN
Ligand information
Ligand ID
TK0
InChI
InChI=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
InChIKey
XNJMWNJMIWAGCW-CRZWDPOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 2.0.7
c1cc(cnc1)/C=C/C(=O)NCCc2ccc(cc2)c3cc4c(ncnc4s3)N5CCC[C@@H](C5)C(=O)NCc6ccc7c(c6)ccs7
CACTVS 3.385
O=C(NCCc1ccc(cc1)c2sc3ncnc(N4CCC[C@@H](C4)C(=O)NCc5ccc6sccc6c5)c3c2)\C=C\c7cccnc7
ACDLabs 12.01
O=C(NCc1ccc2sccc2c1)C1CCCN(C1)c1ncnc2sc(cc12)c1ccc(CCNC(=O)/C=C/c2cccnc2)cc1
OpenEye OEToolkits 2.0.7
c1cc(cnc1)C=CC(=O)NCCc2ccc(cc2)c3cc4c(ncnc4s3)N5CCCC(C5)C(=O)NCc6ccc7c(c6)ccs7
CACTVS 3.385
O=C(NCCc1ccc(cc1)c2sc3ncnc(N4CCC[CH](C4)C(=O)NCc5ccc6sccc6c5)c3c2)C=Cc7cccnc7
Formula
C37 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 chain
8dsm Chain A Residue 501 [
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Receptor-Ligand Complex Structure
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PDB
8dsm
A structural mechanism for positive allosteric modulation of nicotinamide phosphoribosyltransferase to elevate cellular NAD+
Resolution
2.75 Å
Binding residue
(original residue number in PDB)
G185 Y188 K189 F193 R196 V242 A244 S275 I309 R349 A379
Binding residue
(residue number reindexed from 1)
G170 Y173 K174 F178 R181 V227 A229 S260 I294 R334 A364
Annotation score
1
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
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Biological Process
View graph for
Cellular Component
External links
PDB
RCSB:8dsm
,
PDBe:8dsm
,
PDBj:8dsm
PDBsum
8dsm
PubMed
UniProt
P43490
|NAMPT_HUMAN Nicotinamide phosphoribosyltransferase (Gene Name=NAMPT)
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