Structure of PDB 3o73 Chain A Binding Site BS03

Receptor Information
>3o73 Chain A (length=230) 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
KGMVAAWSQRLQTIWKEEPIPCTAHWHFGQ
Ligand information
Ligand IDO73
InChIInChI=1S/C21H24N4O5/c1-13-16(12-30-15-7-5-14(6-8-15)25(28)29)19-20(24(13)2)18(26)11-17(21(19)27)23-10-4-3-9-22/h5-8,11,23H,3-4,9-10,12,22H2,1-2H3
InChIKeyVZTIVOFFCAESGN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cn1c(C)c(COc2ccc(cc2)[N+]([O-])=O)c3C(=O)C(=CC(=O)c13)NCCCCN
OpenEye OEToolkits 1.7.0Cc1c(c2c(n1C)C(=O)C=C(C2=O)NCCCCN)COc3ccc(cc3)[N+](=O)[O-]
ACDLabs 12.01[O-][N+](=O)c3ccc(OCc1c(n(c2c1C(=O)C(=CC2=O)NCCCCN)C)C)cc3
FormulaC21 H24 N4 O5
Name5-[(4-aminobutyl)amino]-1,2-dimethyl-3-[(4-nitrophenoxy)methyl]-1H-indole-4,7-dione
ChEMBL
DrugBank
ZINCZINC000100601349
PDB chain3o73 Chain A Residue 239 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3o73 Mechanism-Based Inhibition of Quinone Reductase 2 (NQO2): Selectivity for NQO2 over NQO1 and Structural Basis for Flavoprotein Inhibition.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G149 G150 E193 I194
Binding residue
(residue number reindexed from 1)		G149 G150 E193 I194
Annotation score1
Binding affinityMOAD: Kd=19uM
Enzymatic activity
Catalytic site (original residue number in PDB) G149 Y155 N161
Catalytic site (residue number reindexed from 1) G149 Y155 N161
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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Biological Process
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Cellular Component
External links
PDB RCSB:3o73, PDBe:3o73, PDBj:3o73
PDBsum3o73
PubMed21506232
UniProtP16083|NQO2_HUMAN Ribosyldihydronicotinamide dehydrogenase [quinone] (Gene Name=NQO2)

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