Structure of PDB 1zx1 Chain B Binding Site BS03

Receptor Information
>1zx1 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 IDCB1
InChIInChI=1S/C9H8N4O5/c10-9(14)5-3-7(11-1-2-11)8(13(17)18)4-6(5)12(15)16/h3-4H,1-2H2,(H2,10,14)
InChIKeyWOCXQMCIOTUMJV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(c(cc(c1N2CC2)[N+](=O)[O-])[N+](=O)[O-])C(=O)N
CACTVS 3.341NC(=O)c1cc(N2CC2)c(cc1[N+]([O-])=O)[N+]([O-])=O
ACDLabs 10.04[O-][N+](=O)c1c(cc(c(c1)[N+]([O-])=O)N2CC2)C(=O)N
FormulaC9 H8 N4 O5
Name5-(AZIRIDIN-1-YL)-2,4-DINITROBENZAMIDE;
CB1954;
Tretazicar
ChEMBLCHEMBL23330
DrugBankDB04253
ZINCZINC000004475105
PDB chain1zx1 Chain B Residue 235 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1zx1 Human quinone oxidoreductase 2 (NQO2) in complex with the cytostatic prodrug CB1954
Resolution2.16 Å
Binding residue
(original residue number in PDB)		W105 G149 G150 N161
Binding residue
(residue number reindexed from 1)		W104 G148 G149 N160
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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Biological Process
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Cellular Component
External links
PDB RCSB:1zx1, PDBe:1zx1, PDBj:1zx1
PDBsum1zx1
PubMed
UniProtP16083|NQO2_HUMAN Ribosyldihydronicotinamide dehydrogenase [quinone] (Gene Name=NQO2)

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