Structure of PDB 3tem Chain B Binding Site BS01

Receptor Information
>3tem Chain B (length=228) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNFEPRAT
DKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKKVREADLVIFQF
PLYWFSVPAILKGWMDRVLCQGFAFDIPGFYDSGLLQGKLALLSVTTGGT
AEMYTKTGVNGDSRYFLWPLQHGTLHFCGFKVLAPQISFAPEIASEEERK
GMVAAWSQRLQTIWKEEPIPCTAHWHFG
Ligand information
Ligand ID6A1
InChIInChI=1S/C19H24N4O3/c1-23(2,25)9-8-20-14-5-6-15-18-17(14)19(24)13-10-12(26-3)4-7-16(13)22(18)11-21-15/h4,7,10-11,14,20,25H,5-6,8-9H2,1-3H3/p+1/t14-/m0/s1
InChIKeyVTPADFJSUDVABF-AWEZNQCLSA-O
SMILES
SoftwareSMILES
CACTVS 3.370COc1ccc2n3cnc4CC[CH](NCC[N+](C)(C)O)c(c(O)c2c1)c34
OpenEye OEToolkits 1.7.2C[N+](C)(CCNC1CCc2c3c1c(c4cc(ccc4n3cn2)OC)O)O
CACTVS 3.370COc1ccc2n3cnc4CC[C@H](NCC[N+](C)(C)O)c(c(O)c2c1)c34
ACDLabs 12.01n2c4c3c(c(O)c1cc(OC)ccc1n3c2)C(NCC[N+](O)(C)C)CC4
FormulaC19 H25 N4 O3
Namehydroxy(2-{[(5S)-6-hydroxy-8-methoxy-4,5-dihydro-3H-imidazo[4,5,1-de]acridin-5-yl]amino}ethyl)dimethylammonium
ChEMBL
DrugBank
ZINCZINC000095920599
PDB chain3tem 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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PDB3tem Novel Inhibitors of NRH:Quinone Oxidoreductase 2 (NQO2): Crystal Structures, Biochemical Activity, and Intracellular Effects of Imidazoacridin-6-ones.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		W105 F106
Binding residue
(residue number reindexed from 1)		W104 F105
Annotation score1
Binding affinityMOAD: ic50=14nM
Enzymatic activity
Catalytic site (original residue number in PDB) G149 Y155 N161
Catalytic site (residue number reindexed from 1) G148 Y154 N160
Enzyme Commision number 1.10.5.1: ribosyldihydronicotinamide dehydrogenase (quinone).
Gene Ontology
Molecular Function
GO:0001512 dihydronicotinamide riboside quinone reductase activity
GO:0003955 NAD(P)H dehydrogenase (quinone) activity
GO:0005515 protein binding
GO:0008270 zinc ion binding
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0016661 oxidoreductase activity, acting on other nitrogenous compounds as donors
GO:0031404 chloride ion binding
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
GO:0071949 FAD binding
GO:1904408 melatonin binding
GO:1905594 resveratrol binding
Biological Process
GO:1901662 quinone catabolic process
Cellular Component
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol
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:3tem, PDBe:3tem, PDBj:3tem
PDBsum3tem
PubMed21859103
UniProtP16083|NQO2_HUMAN Ribosyldihydronicotinamide dehydrogenase [quinone] (Gene Name=NQO2)

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