Structure of PDB 8dsc Chain A Binding Site BS03

Receptor Information
>8dsc Chain A (length=469) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FNILLATDSYKVTHYKQYPPNTSKVYSYFECREKVKYEETVFYGLQYILN
KYLKGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIEIK
AVPEGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSRE
QKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKG
TDTVAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVT
QFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGNP
LDTVLKVLEILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVEG
MKQKMWSIENIAFGSGGGLLQKLTRDLLNCSFKCSYVVTNGLGINVFKDP
VADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGQDLLHTVFKNGKV
TKSYSFDEIRKNAQLNIEL
Ligand information
Ligand IDTIE
InChIInChI=1S/C26H28N6OS/c1-18-5-9-21(10-6-18)32-16-23-24(30-32)28-17-29-25(23)31-13-3-4-20(15-31)26(33)27-14-19-7-11-22(34-2)12-8-19/h5-12,16-17,20H,3-4,13-15H2,1-2H3,(H,27,33)/t20-/m1/s1
InChIKeyVWUOWUZLQDJSCV-HXUWFJFHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CSc1ccc(CNC(=O)[CH]2CCCN(C2)c3ncnc4nn(cc34)c5ccc(C)cc5)cc1
CACTVS 3.385CSc1ccc(CNC(=O)[C@@H]2CCCN(C2)c3ncnc4nn(cc34)c5ccc(C)cc5)cc1
ACDLabs 12.01CSc1ccc(cc1)CNC(=O)C1CCCN(C1)c1ncnc2nn(cc12)c1ccc(C)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)n2cc3c(n2)ncnc3N4CCCC(C4)C(=O)NCc5ccc(cc5)SC
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)n2cc3c(n2)ncnc3N4CCC[C@H](C4)C(=O)NCc5ccc(cc5)SC
FormulaC26 H28 N6 O S
Name(3R)-1-[2-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N-{[4-(methylsulfanyl)phenyl]methyl}piperidine-3-carboxamide
ChEMBL
DrugBank
ZINCZINC000033273801
PDB chain8dsc Chain A Residue 1003 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8dsc Mechanism of Allosteric Modulation of Nicotinamide Phosphoribosyltransferase to Elevate Cellular NAD.
Resolution1.321 Å
Binding residue
(original residue number in PDB)		G185 Y188 K189 H191 P307 R349 I351 A379
Binding residue
(residue number reindexed from 1)		G168 Y171 K172 H174 P290 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
View graph for
Cellular Component
External links
PDB RCSB:8dsc, PDBe:8dsc, PDBj:8dsc
PDBsum8dsc
PubMed36746631
UniProtP43490|NAMPT_HUMAN Nicotinamide phosphoribosyltransferase (Gene Name=NAMPT)

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