Structure of PDB 7q8t Chain A Binding Site BS01

Receptor Information
>7q8t Chain A (length=465) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EFNILLATDSYKVTHYKQYPPNTSKVYSYFECREKYEETVFYGLQYILNK
YLKGKVVTKEKIQEAKEVYREHFQDDVFNERGWNYILEKYDGHLPIEVKA
VPEGSVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSREQ
KKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKGT
DTVAGIALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVTQ
FSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTEAPLIIRPDSGNPL
DTVLKVLDILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVEGM
KQKKWSIENVSFGSGGALLQKLTRDLLNCSFKCSYVVTNGLGVNVFKDPV
ADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGHDLLHTVFKNGKVT
KSYSFDEVRKNAQLN
Ligand information
Ligand ID9IY
InChIInChI=1S/C25H27N2O10PS/c28-22-21(15-36-38(31,32)33)37-24(23(22)29)17-8-6-16(7-9-17)14-26-25(30)27-18-10-12-20(13-11-18)39(34,35)19-4-2-1-3-5-19/h1-13,21-24,28-29H,14-15H2,(H2,26,27,30)(H2,31,32,33)/t21-,22-,23-,24+/m1/s1
InChIKeyKYXDHJBRPDKXBZ-YCAMKHIRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)S(=O)(=O)c2ccc(cc2)NC(=O)NCc3ccc(cc3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O
OpenEye OEToolkits 2.0.7c1ccc(cc1)S(=O)(=O)c2ccc(cc2)NC(=O)NCc3ccc(cc3)C4C(C(C(O4)COP(=O)(O)O)O)O
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)c2ccc(CNC(=O)Nc3ccc(cc3)[S](=O)(=O)c4ccccc4)cc2
CACTVS 3.385O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)c2ccc(CNC(=O)Nc3ccc(cc3)[S](=O)(=O)c4ccccc4)cc2
FormulaC25 H27 N2 O10 P S
Name[(2~{R},3~{S},4~{R},5~{S})-3,4-bis(oxidanyl)-5-[4-[[[4-(phenylsulfonyl)phenyl]carbamoylamino]methyl]phenyl]oxolan-2-yl]methyl dihydrogen phosphate
ChEMBL
DrugBank
ZINC
PDB chain7q8t Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7q8t Crystal structure of NAMPT bound to ligand TSY535(compound 9a)
Resolution2.15 Å
Binding residue
(original residue number in PDB)		H191 F193 R196 Y240 V242 A244 S275 I309 R311 I351 G353 S379
Binding residue
(residue number reindexed from 1)		H173 F175 R178 Y222 V224 A226 S257 I291 R293 I333 G335 S361
Annotation score1
Enzymatic activity
Enzyme Commision number 2.4.2.12: nicotinamide phosphoribosyltransferase.
Gene Ontology
Molecular Function
GO:0005125 cytokine activity
GO:0016757 glycosyltransferase activity
GO:0042802 identical protein binding
GO:0047280 nicotinamide phosphoribosyltransferase activity
Biological Process
GO:0007165 signal transduction
GO:0007623 circadian rhythm
GO:0009435 NAD biosynthetic process
GO:0019363 pyridine nucleotide biosynthetic process
GO:0032922 circadian regulation of gene expression
GO:0045944 positive regulation of transcription by RNA polymerase II
GO:0048511 rhythmic process
GO:0051770 positive regulation of nitric-oxide synthase biosynthetic process
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7q8t, PDBe:7q8t, PDBj:7q8t
PDBsum7q8t
PubMed36873168
UniProtQ99KQ4|NAMPT_MOUSE Nicotinamide phosphoribosyltransferase (Gene Name=Nampt)

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