Structure of PDB 6llc Chain I Binding Site BS02

Receptor Information
>6llc Chain I (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRALIVLAHSERTSFNYAMKEAAAAALKKKGWEVVESDLYAMNFNPIISR
KDITGKLKDPANFQYPAESVLAYKEGHLSPDIVAEQKKLEAADLVIFQFP
LQWFGVPAILKGWFERVFIGEFAYTYAAMYDKGPFRSKKAVLSITTGGSG
SMYSLQGIHGDMNVILWPIQSGILHFCGFQVLEPQLTYSIGHTPADARIQ
ILEGWKKRLENIWDETPLYFAPSSLFDLNFQAGFLMKKEVQDEEKNKKFG
LSVGHHLGKSIPTDNQIKAR
Ligand information
Ligand IDEHL
InChIInChI=1S/C14H10N4O4S/c1-8-11(12(17-22-8)9-5-3-2-4-6-9)13(19)16-14-15-7-10(23-14)18(20)21/h2-7H,1H3,(H,15,16,19)
InChIKeyUYYQKLFHMYQRSN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(no1)c2ccccc2)C(=O)Nc3ncc(s3)[N+](=O)[O-]
CACTVS 3.385Cc1onc(c2ccccc2)c1C(=O)Nc3sc(cn3)[N+]([O-])=O
FormulaC14 H10 N4 O4 S
Name5-methyl-N-(5-nitro-1,3-thiazol-2-yl)-3-phenyl-1,2-oxazole-4-carboxamide
ChEMBLCHEMBL1562819
DrugBank
ZINCZINC000004704365
PDB chain6llc Chain I Residue 2302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6llc Discovery of a dual inhibitor of NQO1 and GSTP1 for treating glioblastoma.
Resolution2.501 Å
Binding residue
(original residue number in PDB)		Y128 M131 F178 F236
Binding residue
(residue number reindexed from 1)		Y126 M129 F176 F234
Annotation score1
Enzymatic activity
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6llc, PDBe:6llc, PDBj:6llc
PDBsum6llc
PubMed33087132
UniProtP15559|NQO1_HUMAN NAD(P)H dehydrogenase [quinone] 1 (Gene Name=NQO1)

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