Structure of PDB 4xdg Chain B Binding Site BS01

Receptor Information
>4xdg 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]
GKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNFEPRAT
DKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKKVREADLVIFQF
PLYWFSVPAILKGWMDRVLCQGFAFDIPGFYDSGLLQGKLALLSVTTGGT
AEMYTKTGVNGDSRYFLWPLQHGTLHFCGFKVLAPQISFAPEIASEEERK
GMVAAWSQRLQTIWKEEPIPCTAHWHFGQ
Ligand information
Ligand ID3ZU
InChIInChI=1S/C15H12N2O3/c1-20-11-6-7-13-12(8-11)15(18)14(17(13)19)9-2-4-10(16)5-3-9/h2-8H,16H2,1H3
InChIKeyHTBDGBPUYWVYCA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01[O-][N+]=2c1ccc(OC)cc1C(=O)C=2c3ccc(N)cc3
OpenEye OEToolkits 1.7.6COc1ccc2c(c1)C(=O)C(=[N+]2[O-])c3ccc(cc3)N
CACTVS 3.385COc1ccc2c(c1)C(=O)C(=[N+]2[O-])c3ccc(N)cc3
FormulaC15 H12 N2 O3
Name(2S)-2-(4-aminophenyl)-1-hydroxy-5-methoxy-1,2-dihydro-3H-indol-3-one
ChEMBLCHEMBL576451
DrugBank
ZINCZINC000045300864
PDB chain4xdg Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xdg Role of Quinone Reductase 2 in the Antimalarial Properties of Indolone-Type Derivatives.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		F126 I128
Binding residue
(residue number reindexed from 1)		F125 I127
Annotation score1
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:4xdg, PDBe:4xdg, PDBj:4xdg
PDBsum4xdg
PubMed28146103
UniProtP16083|NQO2_HUMAN Ribosyldihydronicotinamide dehydrogenase [quinone] (Gene Name=NQO2)

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