Structure of PDB 3tzb Chain C Binding Site BS03
Receptor Information
>3tzb Chain C (length=230) Species:
9606
(Homo sapiens) [
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AMGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNFEPR
ATDKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKKVREADLVIF
QFPLYWFSVPAILKGWMDRVLCQGFAFDIPGFYDSGLLQGKLALLSVTTG
GTAEMYTKTGVNGDSRYFLWPLQHGTLHFCGFKVLAPQISFAPEIASEEE
RKGMVAAWSQRLQTIWKEEPIPCTAHWHFG
Ligand information
Ligand ID
AA
InChI
InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)/p+1
InChIKey
XJGFWWJLMVZSIG-UHFFFAOYSA-O
SMILES
Software
SMILES
CACTVS 2.87
Nc1c2ccccc2[nH+]c3ccccc13
OpenEye OEToolkits 1.5.0
c1ccc2c(c1)c(c3ccccc3[nH+]2)N
Formula
C13 H11 N2
Name
9-AMINOACRIDINE
ChEMBL
DrugBank
ZINC
PDB chain
3tzb Chain C Residue 230 [
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Receptor-Ligand Complex Structure
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PDB
3tzb
In silico screening reveals structurally diverse, nanomolar inhibitors of NQO2 that are functionally active in cells and can modulate NF-kappa B signaling.
Resolution
2.1901 Å
Binding residue
(original residue number in PDB)
F126 F178
Binding residue
(residue number reindexed from 1)
F127 F179
Annotation score
1
Enzymatic activity
Catalytic site (original residue number in PDB)
G149 Y155 N161
Catalytic site (residue number reindexed from 1)
G150 Y156 N162
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:3tzb
,
PDBe:3tzb
,
PDBj:3tzb
PDBsum
3tzb
PubMed
22090421
UniProt
P16083
|NQO2_HUMAN Ribosyldihydronicotinamide dehydrogenase [quinone] (Gene Name=NQO2)
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