Structure of PDB 1kbq Chain C Binding Site BS02
Receptor Information
>1kbq Chain C (length=271) Species:
9606
(Homo sapiens) [
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RRALIVLAHSERTSFNYAMKEAAAAALKKKGWEVVESDLYAMNFNPIISR
KDITGKLKDPANFQYPAESVLAYKEGHLSPDIVAEQKKLEAADLVIFQFP
LQWFGVPAILKGWFERVFIGEFAYTYAAMYDKGPFRSKKAVLSITTGGSG
SMYSLQGIHGDMNVILWPIQSGILHFCGFQVLEPQLTYSIGHTPADARIQ
ILEGWKKRLENIWDETPLYFAPSSLFDLNFQAGFLMKKEVQDEEKNKKFG
LSVGHHLGKSIPTDNQIKARK
Ligand information
Ligand ID
936
InChI
InChI=1S/C18H16N2O6/c1-10-13(9-26-12-6-4-11(5-7-12)20(23)24)16-17(19(10)2)14(21)8-15(25-3)18(16)22/h4-8H,9H2,1-3H3
InChIKey
IBLWSLZYYZHSRG-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
Cc1c(c2c(n1C)C(=O)C=C(C2=O)OC)COc3ccc(cc3)[N+](=O)[O-]
CACTVS 3.341
COC1=CC(=O)c2n(C)c(C)c(COc3ccc(cc3)[N+]([O-])=O)c2C1=O
ACDLabs 10.04
[O-][N+](=O)c3ccc(OCc2c1c(C(=O)C=C(OC)C1=O)n(c2C)C)cc3
Formula
C18 H16 N2 O6
Name
5-METHOXY-1,2-DIMETHYL-3-(4-NITROPHENOXYMETHYL)INDOLE-4,7-DIONE
ChEMBL
CHEMBL357217
DrugBank
DB02400
ZINC
ZINC000000587989
PDB chain
1kbq Chain A Residue 703 [
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Receptor-Ligand Complex Structure
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PDB
1kbq
Characterization of a mechanism-based inhibitor of NAD(P)H:quinone oxidoreductase 1 by biochemical, X-ray crystallographic, and mass spectrometric approaches.
Resolution
1.8 Å
Binding residue
(original residue number in PDB)
W105 G149 G150 M154
Binding residue
(residue number reindexed from 1)
W103 G147 G148 M152
Annotation score
1
Binding affinity
MOAD
: Ki=0.45uM
BindingDB: Ki=450nM
Enzymatic activity
Catalytic site (original residue number in PDB)
G149 Y155 H161
Catalytic site (residue number reindexed from 1)
G147 Y153 H159
Enzyme Commision number
1.6.5.2
: NAD(P)H dehydrogenase (quinone).
Gene Ontology
Molecular Function
GO:0003723
RNA binding
GO:0003955
NAD(P)H dehydrogenase (quinone) activity
GO:0004128
cytochrome-b5 reductase activity, acting on NAD(P)H
GO:0004784
superoxide dismutase activity
GO:0005515
protein binding
GO:0008753
NADPH dehydrogenase (quinone) activity
GO:0016491
oxidoreductase activity
GO:0042802
identical protein binding
GO:0050136
NADH:ubiquinone reductase (non-electrogenic) activity
Biological Process
GO:0000209
protein polyubiquitination
GO:0002931
response to ischemia
GO:0006116
NADH oxidation
GO:0006743
ubiquinone metabolic process
GO:0006801
superoxide metabolic process
GO:0006805
xenobiotic metabolic process
GO:0006809
nitric oxide biosynthetic process
GO:0006979
response to oxidative stress
GO:0007271
synaptic transmission, cholinergic
GO:0007584
response to nutrient
GO:0009410
response to xenobiotic stimulus
GO:0009636
response to toxic substance
GO:0009725
response to hormone
GO:0009743
response to carbohydrate
GO:0014070
response to organic cyclic compound
GO:0014075
response to amine
GO:0019430
removal of superoxide radicals
GO:0030163
protein catabolic process
GO:0032355
response to estradiol
GO:0032496
response to lipopolysaccharide
GO:0033574
response to testosterone
GO:0034599
cellular response to oxidative stress
GO:0042177
negative regulation of protein catabolic process
GO:0042360
vitamin E metabolic process
GO:0042373
vitamin K metabolic process
GO:0043066
negative regulation of apoptotic process
GO:0043279
response to alkaloid
GO:0043525
positive regulation of neuron apoptotic process
GO:0045087
innate immune response
GO:0045454
cell redox homeostasis
GO:0045471
response to ethanol
GO:0051602
response to electrical stimulus
GO:0070301
cellular response to hydrogen peroxide
GO:0070995
NADPH oxidation
GO:0071248
cellular response to metal ion
GO:0110076
negative regulation of ferroptosis
GO:1904772
response to tetrachloromethane
GO:1904844
response to L-glutamine
GO:1904880
response to hydrogen sulfide
GO:1905395
response to flavonoid
Cellular Component
GO:0005634
nucleus
GO:0005737
cytoplasm
GO:0005829
cytosol
GO:0030425
dendrite
GO:0043025
neuronal cell body
GO:0045202
synapse
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:1kbq
,
PDBe:1kbq
,
PDBj:1kbq
PDBsum
1kbq
PubMed
11735396
UniProt
P15559
|NQO1_HUMAN NAD(P)H dehydrogenase [quinone] 1 (Gene Name=NQO1)
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