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Structure of PDB 2qwx Chain B Binding Site BS04

Receptor Information >2qwx Chain B (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 ID ML1 InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) InChIKey DRLFMBDRBRZALE-UHFFFAOYSA-N SMILES Software SMILES OpenEye OEToolkits 1.7.6 CC(=O)NCCc1c[nH]c2c1cc(cc2)OC CACTVS 3.370 COc1ccc2[nH]cc(CCNC(C)=O)c2c1 ACDLabs 10.04 O=C(NCCc2c1cc(OC)ccc1nc2)C Formula C13 H16 N2 O2 Name N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide; Melatonin ChEMBL CHEMBL45 DrugBank DB01065 ZINC ZINC000000057060 PDB chain 2qwx Chain B Residue 233 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 2qwx Kinetic, thermodynamic and X-ray structural insights into the interaction of melatonin and analogues with quinone reductase 2. Resolution 1.5 Å Binding residue (original residue number in PDB) F126 F178 Binding residue (residue number reindexed from 1) F126 F178 Annotation score 1 Binding affinity MOAD: Kd=1.4uM BindingDB: IC50=11300nM,Ki=57nM

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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