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6llc

Discovery of A Dual Inhibitor of NQO1 and GSTP1 for Treating Malignant Glioblastoma

Method: X-RAY DIFFRACTION
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1. Protein Identity and Related Structures Protein Identity & Related Structures

NAD(P)H dehydrogenase [quinone] 1

Homo sapiens

UniProt P15559

State in the Current Structure

Assembly Physical composition Protein state Molecular copy count Associated components Data consistency
1 Protein homooligomer Homooligomer Protein 2 FLAVIN-ADENINE DINUCLEOTIDE × 2 5-methyl-N-(5-nitro-1,3-thiazol-2-yl)-3-phenyl-1,2-oxazole-4-carboxamide × 2 SULFATE ION × 2 water × 2 Consistent with protein count
2 Protein homooligomer Homooligomer Protein 2 FLAVIN-ADENINE DINUCLEOTIDE × 2 5-methyl-N-(5-nitro-1,3-thiazol-2-yl)-3-phenyl-1,2-oxazole-4-carboxamide × 1 SULFATE ION × 1 water × 2 Consistent with protein count
3 Protein homooligomer Homooligomer Protein 2 FLAVIN-ADENINE DINUCLEOTIDE × 2 5-methyl-N-(5-nitro-1,3-thiazol-2-yl)-3-phenyl-1,2-oxazole-4-carboxamide × 1 water × 2 Consistent with protein count
4 Protein homooligomer Homooligomer Protein 2 FLAVIN-ADENINE DINUCLEOTIDE × 2 5-methyl-N-(5-nitro-1,3-thiazol-2-yl)-3-phenyl-1,2-oxazole-4-carboxamide × 1 water × 1 Consistent with protein count
5 Protein homooligomer Homooligomer Protein 2 FLAVIN-ADENINE DINUCLEOTIDE × 2 5-methyl-N-(5-nitro-1,3-thiazol-2-yl)-3-phenyl-1,2-oxazole-4-carboxamide × 2 SULFATE ION × 1 water × 2 Consistent with protein count
6 Protein homooligomer Homooligomer Protein 2 FLAVIN-ADENINE DINUCLEOTIDE × 2 5-methyl-N-(5-nitro-1,3-thiazol-2-yl)-3-phenyl-1,2-oxazole-4-carboxamide × 1 water × 2 Consistent with protein count

Other States of the Same Protein in the Database

Monomer
1qbg 1qbg 1qbg 1qbg

4 assemblies

Homodimer
1d4a 1d4a 1dxo 1dxo 1gg5 1gg5 1h66 1h66 1h69 1h69 1kbo 1kbo

54 assemblies; showing the first 12

Homotetramer
8ok0 8rfm 8rfn 9ezq 9ezs 9ezt

6 assemblies

Other homooligomers

None

Heteromeric or nucleic-acid complex

None

View Construct and Data Evidence
UniProt name NQO1_HUMAN
Isoform —
PDB entities 1
Chains and sequence ranges Author chain A； PDBConstruct 1–273； UniProt 2–274 Author chain B； PDBConstruct 1–273； UniProt 2–274 Author chain C； PDBConstruct 1–273； UniProt 2–274 Author chain D； PDBConstruct 1–273； UniProt 2–274 Author chain E； PDBConstruct 1–273； UniProt 2–274 Author chain F； PDBConstruct 1–273； UniProt 2–274 Author chain G； PDBConstruct 1–273； UniProt 2–274 Author chain H； PDBConstruct 1–273； UniProt 2–274 Author chain I； PDBConstruct 1–273； UniProt 2–274 Author chain J； PDBConstruct 1–273； UniProt 2–274 Author chain K； PDBConstruct 1–273； UniProt 2–274 Author chain L； PDBConstruct 1–273； UniProt 2–274

The page prioritizes protein identity, the current assembly, associated components, oligomeric state and cross-PDB links. Chain mapping and sequence ranges are retained as data evidence. Internal IDs, import timestamps and assembly operation expressions are maintenance fields and are not shown here.

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2. Structure Basics 2. Structure Basics

Entry ID entry_id6llc
Deposition date deposition_date2019-12-23
Structure title titleDiscovery of A Dual Inhibitor of NQO1 and GSTP1 for Treating Malignant Glioblastoma
Keywords keywordsOxidative stress, GBM, small molecular inhibitor, OXIDOREDUCTASE; OXIDOREDUCTASE
Experimental Method methodX-RAY DIFFRACTION
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3. Official assembly/model SAXS Official SAXS Profiles

This page reads only the latest assembly calculations. Every curve maps to an explicit PDB entry, official biological assembly and coordinate model.

6llc__assembly_1__model_1

Assembly 1 · Model 1 · CRYSOL 4.1.3-1-20251215 (887e7ef)

Download this curve (.dat)

6llc__assembly_1__model_1 | I(q)

10-2 10-1 105 106 107 q (1/Angstrom) I(q)
100 plotted points; both axes use logarithmic scales.

6llc__assembly_1__model_1 | P(r) · Pending

The new assembly/model P(r) has not been calculated yet This placeholder does not display legacy data r (Angstrom) P(r)
P(r) will be calculated and displayed separately for the same assembly/model.
Rg（Guinier）24.16 Å
Rg (electron density)22.66 Å
Total Rg23.81 Å
Atom count4506
Residues544
Excluded volume80261 ų
Maximum q0.500 Å⁻¹
Assembly Model Structure unit Oligomeric description Status CRYSOL Actions
1 1 6llc__assembly_1__model_1 dimeric （2） Success 4.1.3-1-20251215 (887e7ef) View Download
2 1 6llc__assembly_2__model_1 dimeric （2） Success 4.1.3-1-20251215 (887e7ef) View Download
3 1 6llc__assembly_3__model_1 dimeric （2） Success 4.1.3-1-20251215 (887e7ef) View Download
4 1 6llc__assembly_4__model_1 dimeric （2） Success 4.1.3-1-20251215 (887e7ef) View Download
5 1 6llc__assembly_5__model_1 dimeric （2） Success 4.1.3-1-20251215 (887e7ef) View Download
6 1 6llc__assembly_6__model_1 dimeric （2） Success 4.1.3-1-20251215 (887e7ef) View Download
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4. Crystallography and Experiment 4. Crystallography & Experiment

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5. Entities and Polymers Entities & Polymers (5)

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6. Fold Classification (SCOP + CATH) 12 domains

SCOP 2.08 (12 domains)

Domain ID domain_idd6llca_
Class classc — Alpha and beta proteins (a/b)
Fold Fold foldc.23 — Flavodoxin-like
Superfamily Superfamily superfamilyc.23.5 — Flavoproteins
Family Family familyc.23.5.3 — Quinone reductase
Domain ID domain_idd6llcb_
Class classc — Alpha and beta proteins (a/b)
Fold Fold foldc.23 — Flavodoxin-like
Superfamily Superfamily superfamilyc.23.5 — Flavoproteins
Family Family familyc.23.5.3 — Quinone reductase
Domain ID domain_idd6llcc_
Class classc — Alpha and beta proteins (a/b)
Fold Fold foldc.23 — Flavodoxin-like
Superfamily Superfamily superfamilyc.23.5 — Flavoproteins
Family Family familyc.23.5.3 — Quinone reductase
Domain ID domain_idd6llcd_
Class classc — Alpha and beta proteins (a/b)
Fold Fold foldc.23 — Flavodoxin-like
Superfamily Superfamily superfamilyc.23.5 — Flavoproteins
Family Family familyc.23.5.3 — Quinone reductase
Domain ID domain_idd6llce_
Class classc — Alpha and beta proteins (a/b)
Fold Fold foldc.23 — Flavodoxin-like
Superfamily Superfamily superfamilyc.23.5 — Flavoproteins
Family Family familyc.23.5.3 — Quinone reductase
Domain ID domain_idd6llcf_
Class classc — Alpha and beta proteins (a/b)
Fold Fold foldc.23 — Flavodoxin-like
Superfamily Superfamily superfamilyc.23.5 — Flavoproteins
Family Family familyc.23.5.3 — Quinone reductase
Domain ID domain_idd6llcg_
Class classc — Alpha and beta proteins (a/b)
Fold Fold foldc.23 — Flavodoxin-like
Superfamily Superfamily superfamilyc.23.5 — Flavoproteins
Family Family familyc.23.5.3 — Quinone reductase
Domain ID domain_idd6llch_
Class classc — Alpha and beta proteins (a/b)
Fold Fold foldc.23 — Flavodoxin-like
Superfamily Superfamily superfamilyc.23.5 — Flavoproteins
Family Family familyc.23.5.3 — Quinone reductase
Domain ID domain_idd6llci_
Class classc — Alpha and beta proteins (a/b)
Fold Fold foldc.23 — Flavodoxin-like
Superfamily Superfamily superfamilyc.23.5 — Flavoproteins
Family Family familyc.23.5.3 — Quinone reductase
Domain ID domain_idd6llcj_
Class classc — Alpha and beta proteins (a/b)
Fold Fold foldc.23 — Flavodoxin-like
Superfamily Superfamily superfamilyc.23.5 — Flavoproteins
Family Family familyc.23.5.3 — Quinone reductase
Domain ID domain_idd6llck_
Class classc — Alpha and beta proteins (a/b)
Fold Fold foldc.23 — Flavodoxin-like
Superfamily Superfamily superfamilyc.23.5 — Flavoproteins
Family Family familyc.23.5.3 — Quinone reductase
Domain ID domain_idd6llcl_
Class classc — Alpha and beta proteins (a/b)
Fold Fold foldc.23 — Flavodoxin-like
Superfamily Superfamily superfamilyc.23.5 — Flavoproteins
Family Family familyc.23.5.3 — Quinone reductase
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7. Citations (1)