Structure of PDB 5kit Chain A Binding Site BS01

Receptor Information
>5kit Chain A (length=470) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EFNILLATDSYKVTHYKQYPPNTSKVYSYFECREKKYEETVFYGLQYILN
KYLKGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIEIK
AVPEGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSRE
QKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKG
TDTVAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVT
QFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGNP
LDTVLKVLEILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVEG
MKQKMWSIENIAFGSGGGLLQKLTRDLLNCSFKCSYVVTNGLGINVFKDP
VADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGQDLLHTVFKNGKV
TKSYSFDEIRKNAQLNIELE
Ligand information
Ligand ID6TA
InChIInChI=1S/C21H30N4O3/c1-20(2,3)28-19(27)24-8-5-21(6-9-24)10-17(21)12-23-18(26)25-13-15-4-7-22-11-16(15)14-25/h4,7,11,17H,5-6,8-10,12-14H2,1-3H3,(H,23,26)/t17-/m1/s1
InChIKeyDLHHFYXNVIMXSY-QGZVFWFLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(C)OC(=O)N1CCC2(CC1)C[CH]2CNC(=O)N3Cc4ccncc4C3
CACTVS 3.385
OpenEye OEToolkits 2.0.5		CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@H]2CNC(=O)N3Cc4ccncc4C3
OpenEye OEToolkits 2.0.5CC(C)(C)OC(=O)N1CCC2(CC1)CC2CNC(=O)N3Cc4ccncc4C3
FormulaC21 H30 N4 O3
Name~{tert}-butyl (2~{S})-2-[(1,3-dihydropyrrolo[3,4-c]pyridin-2-ylcarbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate
ChEMBLCHEMBL3948584
DrugBank
ZINCZINC000205799034
PDB chain5kit 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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PDB5kit Minimizing CYP2C9 Inhibition of Exposed-Pyridine NAMPT (Nicotinamide Phosphoribosyltransferase) Inhibitors.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		H191 F193 R196 D219 V242 A244 S275 R311 I351
Binding residue
(residue number reindexed from 1)		H174 F176 R179 D202 V225 A227 S258 R294 I334
Annotation score1
Binding affinityMOAD: ic50=0.013uM
PDBbind-CN: -logKd/Ki=7.89,IC50=0.013uM
BindingDB: IC50=47.9nM
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
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Cellular Component
External links
PDB RCSB:5kit, PDBe:5kit, PDBj:5kit
PDBsum5kit
PubMed27541271
UniProtP43490|NAMPT_HUMAN Nicotinamide phosphoribosyltransferase (Gene Name=NAMPT)

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