Structure of PDB 4xdh Chain A Binding Site BS04

Receptor Information
>4xdh Chain A (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 ID3ZV
InChIInChI=1S/C16H13NO3/c1-19-11-5-3-10(4-6-11)15-16(18)13-9-12(20-2)7-8-14(13)17-15/h3-9H,1-2H3
InChIKeyVCLRIWYAOAOICS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1c3cc(OC)ccc3N=C1c2ccc(OC)cc2
CACTVS 3.385COc1ccc(cc1)C2=Nc3ccc(OC)cc3C2=O
OpenEye OEToolkits 1.9.2COc1ccc(cc1)C2=Nc3ccc(cc3C2=O)OC
FormulaC16 H13 N O3
Name5-methoxy-2-(4-methoxyphenyl)-3H-indol-3-one
ChEMBLCHEMBL3238540
DrugBank
ZINCZINC000169308442
PDB chain4xdh Chain B Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xdh Role of Quinone Reductase 2 in the Antimalarial Properties of Indolone-Type Derivatives.
Resolution1.9 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:4xdh, PDBe:4xdh, PDBj:4xdh
PDBsum4xdh
PubMed28146103
UniProtP16083|NQO2_HUMAN Ribosyldihydronicotinamide dehydrogenase [quinone] (Gene Name=NQO2)

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