Structure of PDB 7o4d Chain B Binding Site BS01

Receptor Information
>7o4d Chain B (length=229) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNFEPRA
TDKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKKVREADLVIFQ
FPLYWFSVPAILKGWMDRVLCQGFAFDIPGFYDSGLLQGKLALLSVTTGG
TAEMYTKTGVNGDSRYFLWPLQHGTLHFCGFKVLAPQISFAPEIASEEER
KGMVAAWSQRLQTIWKEEPIPCTAHWHFG
Ligand information
Ligand IDV1Z
InChIInChI=1S/C19H22N4O2S/c1-14-5-6-16(17-13-22-9-3-4-15(2)19(22)21-17)12-18(14)26(24,25)23-10-7-20-8-11-23/h3-6,9,12-13,20H,7-8,10-11H2,1-2H3
InChIKeyVEQQFFCWFKIQSW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cccn2c1nc(c2)c3ccc(c(c3)S(=O)(=O)N4CCNCC4)C
CACTVS 3.385Cc1cccn2cc(nc12)c3ccc(C)c(c3)[S](=O)(=O)N4CCNCC4
FormulaC19 H22 N4 O2 S
Name8-methyl-2-(4-methyl-3-piperazin-1-ylsulfonyl-phenyl)imidazo[1,2-a]pyridine
ChEMBL
DrugBank
ZINC
PDB chain7o4d Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7o4d A Novel Sulfanamide Series of QR2 Inhibitors to Tackle Age Related Oxidative Stress and Cognitive Decline
Resolution2.249 Å
Binding residue
(original residue number in PDB)		F127 F132 F179
Binding residue
(residue number reindexed from 1)		F126 F131 F178
Annotation score1
Enzymatic activity
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:7o4d, PDBe:7o4d, PDBj:7o4d
PDBsum7o4d
PubMed37561584
UniProtP16083|NQO2_HUMAN Ribosyldihydronicotinamide dehydrogenase [quinone] (Gene Name=NQO2)

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