Structure of PDB 4gqi Chain B Binding Site BS01

Receptor Information
>4gqi 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 IDM49
InChIInChI=1S/C14H17N3O3/c1-8(18)15-6-5-11-12-7-10(16-9(2)19)3-4-13(12)17-14(11)20/h3-4,7,11H,5-6H2,1-2H3,(H,15,18)(H,16,19)(H,17,20)/t11-/m1/s1
InChIKeyAFKNIIZCTCAFIO-LLVKDONJSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(Nc1cc2c(cc1)NC(=O)C2CCNC(=O)C)C
OpenEye OEToolkits 1.7.6CC(=O)NCCC1c2cc(ccc2NC1=O)NC(=O)C
CACTVS 3.370CC(=O)NCC[C@H]1C(=O)Nc2ccc(NC(C)=O)cc12
OpenEye OEToolkits 1.7.6CC(=O)NCC[C@@H]1c2cc(ccc2NC1=O)NC(=O)C
CACTVS 3.370CC(=O)NCC[CH]1C(=O)Nc2ccc(NC(C)=O)cc12
FormulaC14 H17 N3 O3
NameN-{(3R)-3-[2-(acetylamino)ethyl]-2-oxo-2,3-dihydro-1H-indol-5-yl}acetamide
ChEMBL
DrugBank
ZINCZINC000101597988
PDB chain4gqi Chain A Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4gqi Synthesis of novel МТ3 receptor ligands via an unusual Knoevenagel condensation.
Resolution1.948 Å
Binding residue
(original residue number in PDB)		W105 F106 G149 M154
Binding residue
(residue number reindexed from 1)		W105 F106 G149 M154
Annotation score1
Binding affinityMOAD: ic50=20.7uM
BindingDB: IC50=20700nM
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4gqi, PDBe:4gqi, PDBj:4gqi
PDBsum4gqi
PubMed23131339
UniProtP16083|NQO2_HUMAN Ribosyldihydronicotinamide dehydrogenase [quinone] (Gene Name=NQO2)

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