Kelch-like ECH-associated protein 1
Homo sapiens
State in the Current Structure
| Assembly | Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Associated Components | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|
| 1 | Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count | Chain X； UniProt 312–623 | Not recorded | No other associated polymer | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；295 K；1.2 - 1.5 M Ammonium Sulfate, 0.5-0.7% PEG-MME-550, 0.1 M Bis-Tris pH = 6.0 - 6.5 | Resolution 2.37 Å R-free 0.264 |
| 2 | Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count | Chain A； UniProt 312–623 | Not recorded | Nrf2 cyclic peptide,c[GAEETGE] × 1 | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；295 K；1.2 - 1.5 M Ammonium Sulfate, 0.5-0.7% PEG-MME-550, 0.1 M Bis-Tris pH = 6.0 - 6.5 | Resolution 2.37 Å R-free 0.264 |
Other States of the Same Protein in the Database
Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.
| Other PDB | Difference from Current Entry 7K2F | Assembly / Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Non-polymers | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|---|
| 1U6D Crystal structure of the Kelch domain of human Keap1 Deposited 2004-07-29 | Different construct Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain X
321–609（289 aa）
Fragment：Kelch
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；4% PEG 4000, 100 mM Na Hepes, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.85 Å R-free 0.182 |
| 1ZGK 1.35 angstrom structure of the Kelch domain of Keap1 Deposited 2005-04-21 | Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
321–609（289 aa）
Fragment：KELCH domain
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；4% PEG 4000, 100 MM NA HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.35 Å R-free 0.133 |
| 3VNG Crystal Structure of Keap1 in Complex with Synthetic Small Molecular based on a co-crystallization Deposited 2012-01-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
321–609（289 aa）
Fragment：UNP residues 321-609
|
Not recorded | FUU 2-(3-((3-(5-(furan-2-yl)-1,3,4-oxadiazol-2-yl)ureido)methyl)phenoxy)acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；10% PEG 3350, 0.1M calcium acetate hydrate(pH 7.5), VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 2.10 Å R-free 0.225 |
| 3VNH Crystal Structure of Keap1 Soaked with Synthetic Small Molecular Deposited 2012-01-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
321–609（289 aa）
Fragment：UNP residues 321-609
|
Not recorded | FUU 2-(3-((3-(5-(furan-2-yl)-1,3,4-oxadiazol-2-yl)ureido)methyl)phenoxy)acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；0.2M HEPES (pH 7.0), 10mM Magnesium chloride, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 2.10 Å R-free 0.211 |
| 3ZGC crystal structure of the KEAP1-NEH2 complex Deposited 2012-12-17 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
321–609（289 aa）
Fragment：KELCH DOMAIN OF HUMAN KEAP1, RESIDUES 321-609
|
Mutation：YES | ACT ACETATE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 5；4.0 M AMMONIUM ACETATE, 0.1 M SODIUM ACETATE TRIHYDRATE PH 4.6
|
Resolution 2.20 Å R-free 0.188 |
| 3ZGC crystal structure of the KEAP1-NEH2 complex Deposited 2012-12-17 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
321–609（289 aa）
Fragment：KELCH DOMAIN OF HUMAN KEAP1, RESIDUES 321-609
|
Mutation：YES | ACT ACETATE ION × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 5；4.0 M AMMONIUM ACETATE, 0.1 M SODIUM ACETATE TRIHYDRATE PH 4.6
|
Resolution 2.20 Å R-free 0.188 |
| 3ZGD crystal structure of a KEAP1 mutant Deposited 2012-12-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
321–609（289 aa）
Fragment：KELCH DOMAIN, RESIDUES 321-609
Chain B
321–609（289 aa）
Fragment：KELCH DOMAIN, RESIDUES 321-609
|
Mutation：YES Mutation：YES | ACT ACETATE ION × 10 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 5；4.0 M AMMONIUM ACETATE, 0.1 M SODIUM ACETATE TRIHYDRATE PH 4.6
|
Resolution 1.98 Å R-free 0.181 |
| 4CXI BTB domain of KEAP1 Deposited 2014-04-07 | Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
48–180（133 aa）
Fragment：BTB, RESIDUES 48-180
|
Mutation：YES | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.35 Å R-free 0.255 |
| 4CXJ BTB domain of KEAP1 C151W mutant Deposited 2014-04-07 | Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
48–180（133 aa）
Fragment：BTB DOMAIN, RESIDUES 48-180
|
Mutation：YES | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.80 Å R-free 0.271 |
| 4CXT BTB domain of KEAP1 in complex with CDDO Deposited 2014-04-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
48–180（133 aa）
Fragment：BTB, RESIDUES 48-180
|
Mutation：YES | SXJ (13alpha,18alpha)-2-cyano-3-hydroxy-12-oxooleana-2,9(11)-dien-28-oic acid × 2 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.66 Å R-free 0.240 |
| 4IFJ Crystal Structures of apo Keap1, Keap1-peptide, and Keap1-compound complexes Deposited 2012-12-14 | Different construct Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
321–609（289 aa）
Fragment：Kelch domain, UNP residues 321-609
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；0.1 M MMT Buffer pH 7.0, 25 % PEG1500 (MMT Buffer: Malic acid, MES and Tris)., VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.80 Å R-free 0.233 |
| 4IFL Crystal Structures of apo Keap1, Keap1-peptide, and Keap1-compound complexes Deposited 2012-12-14 | Different construct Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain X
321–609（289 aa）
Fragment：Kelch domain, UNP residues 321-609
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.2 M Sodium Fluoride, 0.1 M Bis-Tris Propance pH 7.5, 20 % PEG3350, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.80 Å R-free 0.235 |
| 4IFL Crystal Structures of apo Keap1, Keap1-peptide, and Keap1-compound complexes Deposited 2012-12-14 | Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain X
321–609（289 aa）
Fragment：Kelch domain, UNP residues 321-609
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.2 M Sodium Fluoride, 0.1 M Bis-Tris Propance pH 7.5, 20 % PEG3350, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.80 Å R-free 0.235 |
| 4IFN Crystal Structures of apo Keap1, Keap1-peptide, and Keap1-compound complexes Deposited 2012-12-14 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain X
321–609（289 aa）
Fragment：Kelch domain, UNP residues 321-609
|
Not recorded | 12O (1R,2R)-2-{[(1S)-1-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.1；277 K；0.6 M Sodium Formate, 0.2 M Ammonium Acetate, 0.1 M Tris pH 8.1, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 2.40 Å R-free 0.352 |
| 4IN4 Crystal structure of cpd 15 bound to Keap1 Kelch domain Deposited 2013-01-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
321–609（289 aa）
Fragment：Kelch domain residues 321-609
|
Not recorded | PO4 PHOSPHATE ION × 4 4ID 2-({5-[(2,4-dimethylphenyl)sulfonyl]-6-oxo-1,6-dihydropyrimidin-2-yl}sulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；294 K；3.5M Sodium Formate pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 294K
|
Resolution 2.59 Å R-free 0.250 |
| 4IN4 Crystal structure of cpd 15 bound to Keap1 Kelch domain Deposited 2013-01-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
321–609（289 aa）
Fragment：Kelch domain residues 321-609
|
Not recorded | PO4 PHOSPHATE ION × 3 4ID 2-({5-[(2,4-dimethylphenyl)sulfonyl]-6-oxo-1,6-dihydropyrimidin-2-yl}sulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；294 K；3.5M Sodium Formate pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 294K
|
Resolution 2.59 Å R-free 0.250 |
| 4IN4 Crystal structure of cpd 15 bound to Keap1 Kelch domain Deposited 2013-01-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
321–609（289 aa）
Fragment：Kelch domain residues 321-609
|
Not recorded | PO4 PHOSPHATE ION × 1 4ID 2-({5-[(2,4-dimethylphenyl)sulfonyl]-6-oxo-1,6-dihydropyrimidin-2-yl}sulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；294 K；3.5M Sodium Formate pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 294K
|
Resolution 2.59 Å R-free 0.250 |
| 4IQK Crystal structure of cpd 16 bound to Keap1 Kelch domain Deposited 2013-01-11 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
321–609（289 aa）
Fragment：KELCH DOMAIN RESIDUES 321-609
|
Mutation：E540A, E542A | IQK N,N'-naphthalene-1,4-diylbis(4-methoxybenzenesulfonamide) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7；298 K；3.5M Na Formate, pH 7.0, VAPOR DIFFUSION, temperature 298K
|
Resolution 1.97 Å R-free 0.179 |
| 4L7B Structure of keap1 kelch domain with (1S,2R)-2-{[(1S)-1-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid Deposited 2013-06-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
321–609（289 aa）
Fragment：Kelch domain, UNP residues 321-609
Chain B
321–609（289 aa）
Fragment：Kelch domain, UNP residues 321-609
|
Mutation：R354D Mutation：R354D | ACT ACETATE ION × 5 1VV (1S,2R)-2-{[(1S)-1-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；296 K；1 ul of protein at 12 mg/ml in 20 mM Tris-HCl pH 7.5, 5 mM DTT, 5 mM compound 1 + 2 ul of 2.15 M Sodium Acetate , VAPOR DIFFUSION, HANGING DROP, temperature 296K
|
Resolution 2.41 Å R-free 0.246 |
| 4L7C Structure of keap1 kelch domain with 2-{[(1S)-2-{[(1R,2S)-2-(1H-tetrazol-5-yl)cyclohexyl]carbonyl}-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-1H-isoindole-1,3(2H)-dione Deposited 2013-06-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric |
Chain A
321–609（289 aa）
Fragment：Kelch domain, UNP residues 321-609
Chain B
321–609（289 aa）
Fragment：Kelch domain, UNP residues 321-609
Chain C
321–609（289 aa）
Fragment：Kelch domain, UNP residues 321-609
|
Mutation：R354D Mutation：R354D Mutation：R354D | 1VW 2-{[(1S)-2-{[(1R,2S)-2-(1H-tetrazol-5-yl)cyclohexyl]carbonyl}-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-1H-isoindole-1,3(2H)-dione × 3 ACT ACETATE ION × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；296 K；1 ul of protein at 12 mg/ml in 20 mM Tris-HCl pH 7.5, 5 mM DTT, 5 mM compound 1 + 2 ul of 2.15 M Sodium Acetate , VAPOR DIFFUSION, HANGING DROP, temperature 296K
|
Resolution 2.40 Å R-free 0.281 |
| 4L7D Structure of keap1 kelch domain with (1S,2R)-2-{[(1S)-5-methyl-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid Deposited 2013-06-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric |
Chain A
321–609（289 aa）
Fragment：KELCH DOMAIN, UNP residues 321-609
Chain B
321–609（289 aa）
Fragment：KELCH DOMAIN, UNP residues 321-609
Chain C
321–609（289 aa）
Fragment：KELCH DOMAIN, UNP residues 321-609
|
Mutation：R354D Mutation：R354D Mutation：R354D | 1VX (1S,2R)-2-{[(1S)-5-methyl-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid × 3 ACT ACETATE ION × 10 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；296 K；1 ul of protein at 12 mg/ml in 20 mM Tris-HCl pH 7.5, 5 mM DTT, 5 mM compound 1 + 2 ul of 2.15 M Sodium Acetate , VAPOR DIFFUSION, HANGING DROP, temperature 296K
|
Resolution 2.25 Å R-free 0.276 |
| 4N1B STRUCTURE OF KEAP1 KELCH DOMAIN WITH(1S,2R)-2-[(1S)-1-[(1-oxo-2,3-dihydro-1H-isoindol-2-Yl)methyl]-1,2,3,4-tetrahydroisoquinoline-2-Carbonyl]cyclohexane-1-carboxylic acid Deposited 2013-10-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric |
Chain A
321–611（291 aa）
Fragment：ELCH DOMAIN, UNP RESIDUES 321-611
Chain B
321–611（291 aa）
Fragment：ELCH DOMAIN, UNP RESIDUES 321-611
Chain C
321–611（291 aa）
Fragment：ELCH DOMAIN, UNP RESIDUES 321-611
|
Mutation：D354R Mutation：D354R Mutation：D354R | 2FS (1S,2R)-2-{[(1S)-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid × 3 ACT ACETATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；296 K；1 UL OF PROTEIN AT 12 MG/ML IN 20 MM TRIS-HCL PH 7.5, 5 MM DTT, 5 MM COMPOUND 1 + 2 UL OF 2.15 M SODIUM ACETATE , VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 296K
|
Resolution 2.55 Å R-free 0.287 |
| 4XMB Crystal structure of 2,2'-(naphthalene-1,4-diylbis(((4-methoxyphenyl)sulfonyl)azanediyl))diacetamide bound to human Keap1 Kelch domain Deposited 2015-01-14 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
321–609（289 aa）
Fragment：Kelch domain (UNP residues 321-609)
|
Not recorded | 41P 2,2'-(naphthalene-1,4-diylbis(((4-methoxyphenyl)sulfonyl)azanediyl))diacetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277.15 K；0.2 M potassium chloride, 20% w/v PEG3350
|
Resolution 2.43 Å R-free 0.229 |
| 5DAD Crystal Structure of Human KEAP1 BTB Domain in Complex with Small Molecule TX64014 Deposited 2015-08-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
49–182（134 aa）
Fragment：BTB domain, residues 49-182
|
Not recorded | TX6 (6aS,7S,10aS)-8-hydroxy-4-methoxy-2,7,10a-trimethyl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M Potassium Thiocyanate, 30% w/v PEG MME 2000
|
Resolution 2.61 Å R-free 0.245 |
| 5DAF Crystal Structure of Human KEAP1 BTB Domain in Complex with Small Molecule TX64063 Deposited 2015-08-19 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
49–182（134 aa）
Fragment：UNP residues 49-182
|
Not recorded | 58E (5aS,6S,9aS)-7-hydroxy-2,6,9a-trimethyl-3-(pyridin-3-yl)-4,5,5a,6,9,9a-hexahydro-2H-benzo[g]indazole-8-carbonitrile × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M CHES, pH 9.5, 30% w/v PEG 3000
|
Resolution 2.37 Å R-free 0.233 |
| 5F72 De novo design and crystallographic validation of antibodies targeting a pre-selected epitope Deposited 2015-12-07 | Different construct Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain K
321–611（291 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；20% PEG3000, 200mM Sodium Acetate
|
Resolution 1.85 Å R-free 0.265 |
| 5F72 De novo design and crystallographic validation of antibodies targeting a pre-selected epitope Deposited 2015-12-07 | Different construct Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
321–611（291 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；20% PEG3000, 200mM Sodium Acetate
|
Resolution 1.85 Å R-free 0.265 |
| 5GIT BTB domain of KEAP1 in complex with XX3 Deposited 2016-06-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
48–180（133 aa）
Fragment：BTB, UNP residues 48-180
|
Not recorded | XXT [(3aS,5R,5aS,6S,8S,8aS,9S,9aR)-9-acetyloxy-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；293 K；0.2 M lithium acetate, 16% PEG 3350
|
Resolution 2.19 Å R-free 0.278 |
| 5NLB Crystal structure of human CUL3 N-terminal domain bound to KEAP1 BTB and 3-box Deposited 2017-04-04 | Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain A
51–204（154 aa）
Fragment：UNP residues 51-204
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；15% PEG3350, 10% ethylene glycol, 0.2M potassium citrate tribasic
|
Resolution 3.45 Å R-free 0.288 |
| 5WFL Kelch domain of human Keap1 in open unliganded conformation Deposited 2017-07-12 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
312–624（313 aa）
Fragment：UNP residues 320-812
|
Mutation：E540A, E542A | SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；290 K；1.2 - 1.5 M ammonium sulfate, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 1.93 Å R-free 0.222 |
| 5WFL Kelch domain of human Keap1 in open unliganded conformation Deposited 2017-07-12 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
312–624（313 aa）
Fragment：UNP residues 320-812
|
Mutation：E540A, E542A | SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；290 K；1.2 - 1.5 M ammonium sulfate, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 1.93 Å R-free 0.222 |
| 5WFV Kelch domain of human Keap1 bound to Nrf2 ETGE peptide Deposited 2017-07-12 | Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
320–612（293 aa）
Fragment：UNP residues 320-612
|
Mutation：E540A, E542A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；290 K；1.2 - 1.5 M Ammonium Sulfate, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 1.91 Å R-free 0.227 |
| 5WFV Kelch domain of human Keap1 bound to Nrf2 ETGE peptide Deposited 2017-07-12 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
320–612（293 aa）
Fragment：UNP residues 320-612
|
Mutation：E540A, E542A | SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；290 K；1.2 - 1.5 M Ammonium Sulfate, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 1.91 Å R-free 0.227 |
| 5WG1 Kelch domain of human Keap1 bound to mutant Nrf2 EAGE peptide Deposited 2017-07-13 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
320–612（293 aa）
Fragment：UNP residues 320-612
|
Mutation：E540A, E542A | SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；290 K；1.2 - 1.5 M Ammonium sulfate, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 2.02 Å R-free 0.268 |
| 5WG1 Kelch domain of human Keap1 bound to mutant Nrf2 EAGE peptide Deposited 2017-07-13 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
320–612（293 aa）
Fragment：UNP residues 320-612
|
Mutation：E540A, E542A | SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；290 K；1.2 - 1.5 M Ammonium sulfate, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 2.02 Å R-free 0.268 |
| 5WHL Kelch domain of human Keap1 bound to inhibitory small molecule fragment: hydroxyphenyl propionic acid Deposited 2017-07-17 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
312–624（313 aa）
|
Mutation：E540A, E542A | HPP HYDROXYPHENYL PROPIONIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；290 K；1.2 - 1.5 M Ammonium sulfate, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 2.50 Å R-free 0.284 |
| 5WHL Kelch domain of human Keap1 bound to inhibitory small molecule fragment: hydroxyphenyl propionic acid Deposited 2017-07-17 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
312–624（313 aa）
|
Mutation：E540A, E542A | SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；290 K；1.2 - 1.5 M Ammonium sulfate, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 2.50 Å R-free 0.284 |
| 5WHO Kelch domain of human Keap1 bound to small molecule inhibitor fragment: 4-oxo-4H-1-benzopyran-2-carboxylic acid Deposited 2017-07-17 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
312–624（313 aa）
|
Mutation：E540A, E542A | SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；290 K；1.2 - 1.5 M Ammonium sulfate, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 2.23 Å R-free 0.237 |
| 5WHO Kelch domain of human Keap1 bound to small molecule inhibitor fragment: 4-oxo-4H-1-benzopyran-2-carboxylic acid Deposited 2017-07-17 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
312–624（313 aa）
|
Mutation：E540A, E542A | SO4 SULFATE ION × 1 AO7 4-oxo-4H-1-benzopyran-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；290 K；1.2 - 1.5 M Ammonium sulfate, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 2.23 Å R-free 0.237 |
| 5WIY Kelch domain of human Keap1 bound to small molecule inhibitor fragment: 4-amino-1,7-dihydro-6H-pyrazolo[3,4-d]pyrimidine-6-thione Deposited 2017-07-20 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
312–624（313 aa）
|
Mutation：E540A, E542A, C613S | SO4 SULFATE ION × 3 1XM 4-amino-1,7-dihydro-6H-pyrazolo[3,4-d]pyrimidine-6-thione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；290 K；1.2 - 1.5 M Ammonium sulfate, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 2.23 Å R-free 0.239 |
| 5WIY Kelch domain of human Keap1 bound to small molecule inhibitor fragment: 4-amino-1,7-dihydro-6H-pyrazolo[3,4-d]pyrimidine-6-thione Deposited 2017-07-20 | Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
312–624（313 aa）
|
Mutation：E540A, E542A, C613S | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；290 K；1.2 - 1.5 M Ammonium sulfate, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 2.23 Å R-free 0.239 |
| 5X54 Crystal structure of the Keap1 Kelch domain in complex with a tetrapeptide Deposited 2017-02-14 | Different construct Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
321–609（289 aa）
Fragment：UNP residues 321-609
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；bis-tris, sodium formate
|
Resolution 2.30 Å R-free 0.208 |
| 5X54 Crystal structure of the Keap1 Kelch domain in complex with a tetrapeptide Deposited 2017-02-14 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
321–609（289 aa）
Fragment：UNP residues 321-609
|
Not recorded | ACT ACETATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；bis-tris, sodium formate
|
Resolution 2.30 Å R-free 0.208 |
| 6FFM Crystal Structure of Human KEAP1 BTB Domain in Complex with isoxazoline-based inhibitor Deposited 2018-01-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
48–180（133 aa）
|
Mutation：S172A | D8N ~{N}-[4-[(5~{R})-4,5-dihydro-1,2-oxazol-5-yl]phenyl]ethanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；25-28 % PEG 4000, 0.1 M Tris-HCl pH 8.0 and 0.2 M lithium sulfate
|
Resolution 2.20 Å R-free 0.293 |
| 6FMP Keap1 - peptide complex Deposited 2018-02-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
321–609（289 aa）
Chain B
321–609（289 aa）
|
Mutation：None Mutation：None | ACT ACETATE ION × 10 EDO 1,2-ETHANEDIOL × 6 CL CHLORIDE ION × 2 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；4.0 M ammonium acetate, 0.1 M sodium acetate trihydrate pH 4.6
|
Resolution 2.92 Å R-free 0.235 |
| 6FMQ Keap1 - peptide complex Deposited 2018-02-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
321–609（289 aa）
Chain B
321–609（289 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 4 ACT ACETATE ION × 7 NA SODIUM ION × 7 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4.6；277 K；4.0 M ammonium acetate, 0.1 M sodium acetate trihydrate pH 4.6
|
Resolution 2.10 Å R-free 0.200 |
| 6HWS Keap1 - inhibitor complex Deposited 2018-10-13 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
321–609（289 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 1 GX8 2-[[4-[2-hydroxy-2-oxoethyl-(4-methoxyphenyl)sulfonyl-amino]-3-phenylmethoxy-phenyl]-(4-methoxyphenyl)sulfonyl-amino]ethanoic acid × 1 NA SODIUM ION × 7 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；3.5 M Sodium Formate, pH 7.0
|
Resolution 1.75 Å R-free 0.189 |
| 6ROG Crystal Structure of the KELCH domain of human KEAP1 Deposited 2019-05-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
321–609（289 aa）
Chain X
321–609（289 aa）
|
Not recorded | FMT FORMIC ACID × 9 NA SODIUM ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；4M sodium formate
|
Resolution 2.16 Å R-free 0.206 |
| 6SP1 KEAP1 IN COMPLEX WITH COMPOUND 6 Deposited 2019-08-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
321–609（289 aa）
Fragment：KELCH DOMAIN, RESIDUES 321-609
|
Not recorded | LQ8 (1~{S},2~{R})-2-[[(1~{S})-1-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]-5-(2-hydroxyethyloxy)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]cyclohexane-1-carboxylic acid × 1 ACT ACETATE ION × 9 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；ammonium acetate
|
Resolution 2.57 Å R-free 0.216 |
| 6SP1 KEAP1 IN COMPLEX WITH COMPOUND 6 Deposited 2019-08-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
321–609（289 aa）
Fragment：KELCH DOMAIN, RESIDUES 321-609
|
Not recorded | ACT ACETATE ION × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；ammonium acetate
|
Resolution 2.57 Å R-free 0.216 |
| 6SP4 KEAP1 IN COMPLEX WITH COMPOUND 23 Deposited 2019-08-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
321–609（289 aa）
Fragment：KELCH DOMAIN, RESIDUES 321-609
|
Not recorded | LQK (1~{S},2~{R})-2-[[(1~{S})-1-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]-5-(2-hydroxyethyloxy)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]cyclobutane-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；ammonium acetate
|
Resolution 2.59 Å R-free 0.225 |
| 6SP4 KEAP1 IN COMPLEX WITH COMPOUND 23 Deposited 2019-08-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
321–609（289 aa）
Fragment：KELCH DOMAIN, RESIDUES 321-609
|
Not recorded | LQK (1~{S},2~{R})-2-[[(1~{S})-1-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]-5-(2-hydroxyethyloxy)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]cyclobutane-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；ammonium acetate
|
Resolution 2.59 Å R-free 0.225 |
| 6SP4 KEAP1 IN COMPLEX WITH COMPOUND 23 Deposited 2019-08-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
321–609（289 aa）
Fragment：KELCH DOMAIN, RESIDUES 321-609
|
Not recorded | LQK (1~{S},2~{R})-2-[[(1~{S})-1-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]-5-(2-hydroxyethyloxy)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]cyclobutane-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；ammonium acetate
|
Resolution 2.59 Å R-free 0.225 |
| 6SP4 KEAP1 IN COMPLEX WITH COMPOUND 23 Deposited 2019-08-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
321–609（289 aa）
Fragment：KELCH DOMAIN, RESIDUES 321-609
|
Not recorded | LQK (1~{S},2~{R})-2-[[(1~{S})-1-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]-5-(2-hydroxyethyloxy)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]cyclobutane-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；ammonium acetate
|
Resolution 2.59 Å R-free 0.225 |
| 6SP4 KEAP1 IN COMPLEX WITH COMPOUND 23 Deposited 2019-08-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain E
321–609（289 aa）
Fragment：KELCH DOMAIN, RESIDUES 321-609
|
Not recorded | LQK (1~{S},2~{R})-2-[[(1~{S})-1-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]-5-(2-hydroxyethyloxy)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]cyclobutane-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；ammonium acetate
|
Resolution 2.59 Å R-free 0.225 |
| 6SP4 KEAP1 IN COMPLEX WITH COMPOUND 23 Deposited 2019-08-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain F
321–609（289 aa）
Fragment：KELCH DOMAIN, RESIDUES 321-609
|
Not recorded | LQK (1~{S},2~{R})-2-[[(1~{S})-1-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]-5-(2-hydroxyethyloxy)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]cyclobutane-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；ammonium acetate
|
Resolution 2.59 Å R-free 0.225 |
| 6T7V KEAP1 IN COMPLEX WITH PEPTIDE 8 Deposited 2019-10-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
321–609（289 aa）
Fragment：KELCH DOMAIN, RESIDUES 321-609
|
Not recorded | ACT ACETATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；ammonium acetate
|
Resolution 2.60 Å R-free 0.275 |
| 6T7Z KEAP1 IN COMPLEX WITH COMPOUND 44 Deposited 2019-10-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
321–609（289 aa）
Fragment：KELCH DOMAIN, RESIDUES 321-609
|
Not recorded | ACT ACETATE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；ammonium acetate
|
Resolution 2.00 Å R-free 0.257 |
| 6TG8 Crystal structure of the Kelch domain in complex with 11 amino acid peptide (model of the ETGE loop) Deposited 2019-11-15 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain AAA
322–609（288 aa）
|
Not recorded | NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；289 K；1.8 M sodium acetate pH 7.0, 0.1 M Bis-Tris propane pH 7.0
|
Resolution 2.75 Å R-free 0.258 |
| 6TYM KEAP1 Kelch domain in complex with Compound 9 Deposited 2019-08-09 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
321–609（289 aa）
|
Not recorded | GOL GLYCEROL × 1 DMS DIMETHYL SULFOXIDE × 1 08A (3S)-3-[2-(benzenecarbonyl)-5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；289 K；0.9M ammonium citrate and 100mM HEPES pH 7.0
|
Resolution 1.42 Å R-free 0.165 |
| 6TYP KEAP1 Kelch domain in complex with Compound 2 Deposited 2019-08-09 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
321–609（289 aa）
|
Not recorded | FMT FORMIC ACID × 1 PKG (3S)-3-[2-(benzenecarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；289 K；3.0M sodium formate pH 7.0
|
Resolution 2.50 Å R-free 0.215 |
| 6UF0 Crystal structure of N-(4-((4-methoxy-N-(2,2,2-trifluoroethyl)phenyl)sulfonamido)isoquinolin-1-yl)-N-((4-methoxyphenyl)sulfonyl)glycine bound to human Keap1 Kelch domain Deposited 2019-09-23 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
321–609（289 aa）
Fragment：UNP residues 321-609
|
Mutation：E540A, E542A | Q5V N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl](2,2,2-trifluoroethyl)amino}isoquinolin-1-yl)glycine × 1 FMT FORMIC ACID × 6 DMS DIMETHYL SULFOXIDE × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；289 K；3.1-3.8 M sodium formate, pH 7
|
Resolution 1.96 Å R-free 0.222 |
| 6UF0 Crystal structure of N-(4-((4-methoxy-N-(2,2,2-trifluoroethyl)phenyl)sulfonamido)isoquinolin-1-yl)-N-((4-methoxyphenyl)sulfonyl)glycine bound to human Keap1 Kelch domain Deposited 2019-09-23 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
321–609（289 aa）
Fragment：UNP residues 321-609
|
Mutation：E540A, E542A | FMT FORMIC ACID × 2 NA SODIUM ION × 1 Q5Y N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl]amino}naphthalen-1-yl)glycine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；289 K；3.1-3.8 M sodium formate, pH 7
|
Resolution 1.96 Å R-free 0.222 |
| 6V6Z Crystal structure of N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl]amino}naphthalen-1-yl)glycine bound to human Keap1 Kelch domain Deposited 2019-12-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
321–609（289 aa）
|
Not recorded | FMT FORMIC ACID × 11 Q5Y N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl]amino}naphthalen-1-yl)glycine × 1 NA SODIUM ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；289 K；3.5-3.8 M sodium formate, pH 7
|
Resolution 1.60 Å R-free 0.210 |
| 6V6Z Crystal structure of N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl]amino}naphthalen-1-yl)glycine bound to human Keap1 Kelch domain Deposited 2019-12-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
321–609（289 aa）
|
Not recorded | FMT FORMIC ACID × 18 Q5Y N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl]amino}naphthalen-1-yl)glycine × 1 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；289 K；3.5-3.8 M sodium formate, pH 7
|
Resolution 1.60 Å R-free 0.210 |
| 6V6Z Crystal structure of N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl]amino}naphthalen-1-yl)glycine bound to human Keap1 Kelch domain Deposited 2019-12-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
321–609（289 aa）
|
Not recorded | FMT FORMIC ACID × 17 Q5Y N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl]amino}naphthalen-1-yl)glycine × 1 NA SODIUM ION × 1 DTD DITHIANE DIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；289 K；3.5-3.8 M sodium formate, pH 7
|
Resolution 1.60 Å R-free 0.210 |
| 6V6Z Crystal structure of N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl]amino}naphthalen-1-yl)glycine bound to human Keap1 Kelch domain Deposited 2019-12-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
321–609（289 aa）
|
Not recorded | FMT FORMIC ACID × 15 Q5Y N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl]amino}naphthalen-1-yl)glycine × 1 NA SODIUM ION × 2 DTT 2,3-DIHYDROXY-1,4-DITHIOBUTANE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；289 K；3.5-3.8 M sodium formate, pH 7
|
Resolution 1.60 Å R-free 0.210 |
| 6W66 The structure of the F64A, S172A mutant Keap1-BTB domain in complex with SKP1-FBXL17 Deposited 2020-03-16 | Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain C
48–180（133 aa）
Fragment：BTB domain
|
Mutation：F64A/S172A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；well solution 37.5 ul of 50 mM MgCl2, 100 mM HEPES pH 7.5, 30% (v/v) PEG MME 550 (E7 Hampton Index) + 12.5ul H2O
mixed 1:1 with complex at 15mg/ml in 150 mM NaCl, 25 mM Tris/HCl pH 8.0
|
Resolution 3.21 Å R-free 0.290 |
| 6W67 The structure of S172A Keap1-BTB domain Deposited 2020-03-16 | Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
48–180（133 aa）
Fragment：BTB domain
|
Mutation：S172A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；160-400 mM lithium acetate and 14-18% PEG 3350 1:1 with protein at 11mg/ml in 150 mM NaCl, 25 mM Tris-HCl pH 8.0, 1 mM TCEP
|
Resolution 2.20 Å R-free 0.305 |
| 6W68 The structure of V98A S172A Keap1-BTB domain Deposited 2020-03-16 | Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
48–180（133 aa）
Fragment：BTB domain
|
Mutation：V98A/S172A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；160-400 mM lithium acetate and 14-18% PEG 3350 1:1 with protein at 11mg/ml in 150 mM NaCl, 25 mM Tris-HCl pH 8.0, 1 mM TCEP
|
Resolution 2.55 Å R-free 0.326 |
| 6W69 The structure of F64, S172A Keap1-BTB domain Deposited 2020-03-16 | Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
48–180（133 aa）
Fragment：BTB domain
|
Mutation：F64A/S172A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；160-400 mM lithium acetate and 14-18% PEG 3350 1:1 with protein at 11mg/ml in 150 mM NaCl, 25 mM Tris-HCl pH 8.0, 1 mM TCEP
|
Resolution 2.50 Å R-free 0.293 |
| 6WCQ Structure of a substrate-bound DQC ubiquitin ligase Deposited 2020-03-31 | Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric |
Chain C
1–624（624 aa）
|
Mutation：V99A | No recorded non-water small molecule |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 8
cryo-EM buffer
pH 8
cryo-EM vitrification conditions
Cryogen ETHANE-PROPANE
cryo-EM vitrification conditions
Cryogen ETHANE-PROPANE
|
Resolution 8.50 Å |
| 6Z6A Keap1 macrocycle complex Deposited 2020-05-28 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
321–609（289 aa）
|
Not recorded | Q9E (5S,8R)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-N,N-dimethyl-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide × 1 NA SODIUM ION × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；200 nL of protein (11-13 mg / mL) and 200 nL of well solution (3.7 to 4.1 M ammonium acetate, 0.09 M sodium acetate pH 4.6 and 10 mM cadmium chloride).
|
Resolution 2.37 Å R-free 0.209 |
| 6Z6A Keap1 macrocycle complex Deposited 2020-05-28 | Different construct Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
321–609（289 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；200 nL of protein (11-13 mg / mL) and 200 nL of well solution (3.7 to 4.1 M ammonium acetate, 0.09 M sodium acetate pH 4.6 and 10 mM cadmium chloride).
|
Resolution 2.37 Å R-free 0.209 |
| 7EXI Crystal structure of the BTB domain human Keap1 Deposited 2021-05-27 | Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
45–180（136 aa）
|
Mutation：S172A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；PEG3350, Li Acetate, TCEP
|
Resolution 1.82 Å R-free 0.244 |
| 7K28 Kelch domain of human KEAP1 bound to Nrf2 peptide, ADEETGEFL Deposited 2020-09-08 | Different construct Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
325–614（290 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；1.2 - 1.5 M Ammonium Sulfate, 0.5-0.7% PEG-MME-550, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 2.15 Å R-free 0.258 |
| 7K28 Kelch domain of human KEAP1 bound to Nrf2 peptide, ADEETGEFL Deposited 2020-09-08 | Different construct Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
325–614（290 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；1.2 - 1.5 M Ammonium Sulfate, 0.5-0.7% PEG-MME-550, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 2.15 Å R-free 0.258 |
| 7K29 Kelch domain of human KEAP1 bound to Nrf2 peptide, LDEETGEAL Deposited 2020-09-08 | Different construct Different mutation/modification Different ligand/ion Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
324–624（301 aa）
|
Mutation：E540A, E542A | SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；1.2 - 1.5 M Ammonium Sulfate, 0.5-0.7% PEG-MME-550, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 2.20 Å R-free 0.269 |
| 7K29 Kelch domain of human KEAP1 bound to Nrf2 peptide, LDEETGEAL Deposited 2020-09-08 | Different construct Different mutation/modification Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
324–624（301 aa）
|
Mutation：E540A, E542A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；1.2 - 1.5 M Ammonium Sulfate, 0.5-0.7% PEG-MME-550, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 2.20 Å R-free 0.269 |
| 7K2A Kelch domain of human KEAP1 bound to Nrf2 peptide, LDEETGEFA Deposited 2020-09-08 | Different construct Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
324–624（301 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；1.2 - 1.5 M Ammonium Sulfate, 0.5-0.7% PEG-MME-550, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 1.90 Å R-free 0.244 |
| 7K2A Kelch domain of human KEAP1 bound to Nrf2 peptide, LDEETGEFA Deposited 2020-09-08 | Different construct Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
324–624（301 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；1.2 - 1.5 M Ammonium Sulfate, 0.5-0.7% PEG-MME-550, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 1.90 Å R-free 0.244 |
| 7K2B Kelch domain of human KEAP1 bound to Nrf2 peptide, ADEETGEFA Deposited 2020-09-08 | Different construct Different mutation/modification Different oligomeric state Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain A
324–624（301 aa）
Chain B
324–624（301 aa）
|
Mutation：E540A, E542A Mutation：E540A, E542A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；1.2 - 1.5 M Ammonium Sulfate, 0.5-0.7% PEG-MME-550, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 2.31 Å R-free 0.258 |
| 7K2B Kelch domain of human KEAP1 bound to Nrf2 peptide, ADEETGEFA Deposited 2020-09-08 | Different construct Different mutation/modification Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
324–624（301 aa）
|
Mutation：E540A, E542A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；1.2 - 1.5 M Ammonium Sulfate, 0.5-0.7% PEG-MME-550, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 2.31 Å R-free 0.258 |
| 7K2B Kelch domain of human KEAP1 bound to Nrf2 peptide, ADEETGEFA Deposited 2020-09-08 | Different construct Different mutation/modification Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
324–624（301 aa）
|
Mutation：E540A, E542A | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；1.2 - 1.5 M Ammonium Sulfate, 0.5-0.7% PEG-MME-550, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 2.31 Å R-free 0.258 |
| 7K2C Kelch domain of human KEAP1 bound to Nrf2 peptide, ADEETGEAA Deposited 2020-09-08 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
325–614（290 aa）
|
Not recorded | SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；1.2 - 1.5 M Ammonium Sulfate, 0.5-0.7% PEG-MME-550, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 2.11 Å R-free 0.271 |
| 7K2C Kelch domain of human KEAP1 bound to Nrf2 peptide, ADEETGEAA Deposited 2020-09-08 | Different construct Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
325–614（290 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；1.2 - 1.5 M Ammonium Sulfate, 0.5-0.7% PEG-MME-550, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 2.11 Å R-free 0.271 |
| 7K2D Kelch domain of human KEAP1 bound to Nrf2 linear peptide, Ac-GDEETGE-NH2 Deposited 2020-09-08 | Different construct Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
324–623（300 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；1.2 - 1.5 M Ammonium Sulfate, 0.5-0.7% PEG-MME-550, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 2.21 Å R-free 0.267 |
| 7K2D Kelch domain of human KEAP1 bound to Nrf2 linear peptide, Ac-GDEETGE-NH2 Deposited 2020-09-08 | Different construct Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
324–623（300 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；1.2 - 1.5 M Ammonium Sulfate, 0.5-0.7% PEG-MME-550, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 2.21 Å R-free 0.267 |
| 7K2E Kelch domain of human KEAP1 bound to Nrf2-based cyclic peptide, c[GDEETGE] Deposited 2020-09-08 | Different construct Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
324–624（301 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；1.2 - 1.5 M Ammonium Sulfate, 0.5-0.7% PEG-MME-550, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 2.03 Å R-free 0.250 |
| 7K2E Kelch domain of human KEAP1 bound to Nrf2-based cyclic peptide, c[GDEETGE] Deposited 2020-09-08 | Different construct Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
324–624（301 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；1.2 - 1.5 M Ammonium Sulfate, 0.5-0.7% PEG-MME-550, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 2.03 Å R-free 0.250 |
| 7K2G Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[GDEEAGE] Deposited 2020-09-08 | Different construct Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
324–624（301 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；1.2 - 1.5 M Ammonium Sulfate, 0.5-0.7% PEG-MME-550, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 2.15 Å R-free 0.260 |
| 7K2G Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[GDEEAGE] Deposited 2020-09-08 | Different construct Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
324–624（301 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；1.2 - 1.5 M Ammonium Sulfate, 0.5-0.7% PEG-MME-550, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 2.15 Å R-free 0.260 |
| 7K2H Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[GDPETGE] Deposited 2020-09-08 | Different construct Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
324–624（301 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；1.2 - 1.5 M Ammonium Sulfate, 0.5-0.7% PEG-MME-550, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 2.09 Å R-free 0.265 |
| 7K2H Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[GDPETGE] Deposited 2020-09-08 | Different construct Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
324–624（301 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；1.2 - 1.5 M Ammonium Sulfate, 0.5-0.7% PEG-MME-550, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 2.09 Å R-free 0.265 |
| 7K2I Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[GAPETGE] Deposited 2020-09-08 | Different construct Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
324–623（300 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；1.2 - 1.5 M Ammonium Sulfate, 0.5-0.7% PEG-MME-550, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 2.42 Å R-free 0.267 |
| 7K2I Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[GAPETGE] Deposited 2020-09-08 | Different construct Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
324–623（300 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；1.2 - 1.5 M Ammonium Sulfate, 0.5-0.7% PEG-MME-550, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 2.42 Å R-free 0.267 |
| 7K2J Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[GDPEAGE] Deposited 2020-09-08 | Different construct Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
325–614（290 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；1.2 - 1.5 M Ammonium Sulfate, 0.5-0.7% PEG-MME-550, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 2.52 Å R-free 0.274 |
| 7K2J Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[GDPEAGE] Deposited 2020-09-08 | Different construct Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
325–614（290 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；1.2 - 1.5 M Ammonium Sulfate, 0.5-0.7% PEG-MME-550, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 2.52 Å R-free 0.274 |
| 7K2K Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[BAL-DEETGE] Deposited 2020-09-08 | Different construct Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
324–624（301 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；1.2 - 1.5 M Ammonium Sulfate, 0.5-0.7% PEG-MME-550, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 1.98 Å R-free 0.220 |
| 7K2K Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[BAL-DEETGE] Deposited 2020-09-08 | Different construct Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
324–624（301 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；1.2 - 1.5 M Ammonium Sulfate, 0.5-0.7% PEG-MME-550, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 1.98 Å R-free 0.220 |
| 7K2L Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[BAL-NPETGE] Deposited 2020-09-08 | Different construct Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
326–614（289 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；1.2 - 1.5 M Ammonium Sulfate, 0.5-0.7% PEG-MME-550, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 1.98 Å R-free 0.261 |
| 7K2L Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[BAL-NPETGE] Deposited 2020-09-08 | Different construct Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
326–609（284 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；1.2 - 1.5 M Ammonium Sulfate, 0.5-0.7% PEG-MME-550, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 1.98 Å R-free 0.261 |
| 7K2M Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[GEPETGE] Deposited 2020-09-08 | Different construct Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
326–614（289 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；1.2 - 1.5 M Ammonium Sulfate, 0.5-0.7% PEG-MME-550, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 2.02 Å R-free 0.261 |
| 7K2M Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[GEPETGE] Deposited 2020-09-08 | Different construct Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
326–614（289 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；1.2 - 1.5 M Ammonium Sulfate, 0.5-0.7% PEG-MME-550, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 2.02 Å R-free 0.261 |
| 7K2N Kelch domain of human KEAP1 bound to Nrf2-based cyclic peptide, c[BAL-DEETGE] Deposited 2020-09-08 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
324–624（301 aa）
|
Not recorded | SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；1.2 - 1.5 M Ammonium Sulfate, 0.5-0.7% PEG-MME-550, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 2.22 Å R-free 0.290 |
| 7K2N Kelch domain of human KEAP1 bound to Nrf2-based cyclic peptide, c[BAL-DEETGE] Deposited 2020-09-08 | Different construct Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
324–624（301 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；1.2 - 1.5 M Ammonium Sulfate, 0.5-0.7% PEG-MME-550, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 2.22 Å R-free 0.290 |
| 7K2O Kelch domain of human KEAP1 bound to Nrf2-based cyclic peptide, c[GABA-DPETGE] Deposited 2020-09-08 | Different construct Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
324–624（301 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；1.2 - 1.5 M Ammonium Sulfate, 0.5-0.7% PEG-MME-550, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 2.11 Å R-free 0.246 |
| 7K2O Kelch domain of human KEAP1 bound to Nrf2-based cyclic peptide, c[GABA-DPETGE] Deposited 2020-09-08 | Different construct Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
324–624（301 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；1.2 - 1.5 M Ammonium Sulfate, 0.5-0.7% PEG-MME-550, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 2.11 Å R-free 0.246 |
| 7K2P Kelch domain of human KEAP1 bound to Nrf2-based cyclic peptide, c[AVA-DPETGE] Deposited 2020-09-08 | Different construct Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
324–624（301 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；1.2 - 1.5 M Ammonium Sulfate, 0.5-0.7% PEG-MME-550, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 2.11 Å R-free 0.243 |
| 7K2P Kelch domain of human KEAP1 bound to Nrf2-based cyclic peptide, c[AVA-DPETGE] Deposited 2020-09-08 | Different construct Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
324–624（301 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；1.2 - 1.5 M Ammonium Sulfate, 0.5-0.7% PEG-MME-550, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 2.11 Å R-free 0.243 |
| 7K2Q Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[Ahx-DPETGE] Deposited 2020-09-08 | Different construct Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
325–614（290 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；1.2 - 1.5 M Ammonium Sulfate, 0.5-0.7% PEG-MME-550, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 2.37 Å R-free 0.264 |
| 7K2Q Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[Ahx-DPETGE] Deposited 2020-09-08 | Different construct Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
325–614（290 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；1.2 - 1.5 M Ammonium Sulfate, 0.5-0.7% PEG-MME-550, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 2.37 Å R-free 0.264 |
| 7K2R Kelch domain of human KEAP1 bound to Nrf2-based cyclic peptide, c[LhA-DEETGE] Deposited 2020-09-08 | Different construct Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
325–614（290 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；1.2 - 1.5 M Ammonium Sulfate, 0.5-0.7% PEG-MME-550, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 2.10 Å R-free 0.262 |
| 7K2R Kelch domain of human KEAP1 bound to Nrf2-based cyclic peptide, c[LhA-DEETGE] Deposited 2020-09-08 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
325–614（290 aa）
|
Not recorded | SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；1.2 - 1.5 M Ammonium Sulfate, 0.5-0.7% PEG-MME-550, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 2.10 Å R-free 0.262 |
| 7K2S Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[DhA-GDPETGE] Deposited 2020-09-08 | Different construct Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
324–624（301 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；1.2 - 1.5 M Ammonium Sulfate, 0.5-0.7% PEG-MME-550, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 2.13 Å R-free 0.235 |
| 7K2S Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[DhA-GDPETGE] Deposited 2020-09-08 | Different construct Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
324–624（301 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；295 K；1.2 - 1.5 M Ammonium Sulfate, 0.5-0.7% PEG-MME-550, 0.1 M Bis-Tris pH = 6.0 - 6.5
|
Resolution 2.13 Å R-free 0.235 |
| 7Q5H Keap1 compound complex Deposited 2021-11-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
321–609（289 aa）
|
Not recorded | 92I (3S,5S,8R)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-N,N-dimethyl-3,7,11-tris(oxidanylidene)-10-oxa-3$l^{4}-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Crystals were grown at 20 C in sitting drops using 200 nL of protein (11-13 mg/mL) and 200 nL of well solution (3.7-4.1 M ammonium acetate, 0.09 M sodium acetate pH 4.6 and 10 mM cadmium chloride).
|
Resolution 2.31 Å R-free 0.226 |
| 7Q5H Keap1 compound complex Deposited 2021-11-03 | Different construct Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
321–609（289 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Crystals were grown at 20 C in sitting drops using 200 nL of protein (11-13 mg/mL) and 200 nL of well solution (3.7-4.1 M ammonium acetate, 0.09 M sodium acetate pH 4.6 and 10 mM cadmium chloride).
|
Resolution 2.31 Å R-free 0.226 |
| 7Q6Q Keap1 compound complex Deposited 2021-11-09 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
321–609（289 aa）
|
Not recorded | 8ZL (5S,8R)-N,N-dimethyl-8-[[(2S)-1-[4-(methylamino)-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide × 1 NA SODIUM ION × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Crystals were grown at 20 C in sitting drops using 200 nL of protein (11-13 mg/mL) and 200 nL of well solution (3.7-4.1 M ammonium acetate, 0.09 M sodium acetate pH 4.6 and 10 mM cadmium chloride).
|
Resolution 2.55 Å R-free 0.210 |
| 7Q6Q Keap1 compound complex Deposited 2021-11-09 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
321–609（289 aa）
|
Not recorded | NA SODIUM ION × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Crystals were grown at 20 C in sitting drops using 200 nL of protein (11-13 mg/mL) and 200 nL of well solution (3.7-4.1 M ammonium acetate, 0.09 M sodium acetate pH 4.6 and 10 mM cadmium chloride).
|
Resolution 2.55 Å R-free 0.210 |
| 7Q6S Keap1 compound complex Deposited 2021-11-09 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
321–609（289 aa）
|
Not recorded | 91M (5S,8R)-16-(2,1,3-benzoxadiazol-4-yl)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-N,N-dimethyl-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Crystals were grown at 20 C in sitting drops using 200 nL of protein (11-13 mg/mL) and 200 nL of well solution (3.7-4.1 M ammonium acetate, 0.09 M sodium acetate pH 4.6 and 10 mM cadmium chloride).
|
Resolution 2.14 Å R-free 0.232 |
| 7Q6S Keap1 compound complex Deposited 2021-11-09 | Different construct Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
321–609（289 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Crystals were grown at 20 C in sitting drops using 200 nL of protein (11-13 mg/mL) and 200 nL of well solution (3.7-4.1 M ammonium acetate, 0.09 M sodium acetate pH 4.6 and 10 mM cadmium chloride).
|
Resolution 2.14 Å R-free 0.232 |
| 7Q8R Keap1 compound complex Deposited 2021-11-11 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
321–609（289 aa）
|
Not recorded | 9IB 3-[(5S,8R)-5-(dimethylcarbamoyl)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]benzoic acid × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Crystals were grown at 20 C in sitting drops using 200 nL of protein (11-13 mg/mL) and 200 nL of well solution (3.7-4.1 M ammonium acetate, 0.09 M sodium acetate pH 4.6 and 10 mM cadmium chloride).
|
Resolution 2.28 Å R-free 0.229 |
| 7Q8R Keap1 compound complex Deposited 2021-11-11 | Different construct Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
321–609（289 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Crystals were grown at 20 C in sitting drops using 200 nL of protein (11-13 mg/mL) and 200 nL of well solution (3.7-4.1 M ammonium acetate, 0.09 M sodium acetate pH 4.6 and 10 mM cadmium chloride).
|
Resolution 2.28 Å R-free 0.229 |
| 7Q96 Keap1 compound complex Deposited 2021-11-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
321–609（289 aa）
|
Not recorded | 9P0 4-[(5S,8R)-5-(dimethylcarbamoyl)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]benzoic acid × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Crystals were grown at 20 C in sitting drops using 200 nL of protein (11-13 mg/mL) and 200 nL of well solution (3.7-4.1 M ammonium acetate, 0.09 M sodium acetate pH 4.6 and 10 mM cadmium chloride).
|
Resolution 2.42 Å R-free 0.217 |
| 7Q96 Keap1 compound complex Deposited 2021-11-12 | Different construct Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
321–609（289 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Crystals were grown at 20 C in sitting drops using 200 nL of protein (11-13 mg/mL) and 200 nL of well solution (3.7-4.1 M ammonium acetate, 0.09 M sodium acetate pH 4.6 and 10 mM cadmium chloride).
|
Resolution 2.42 Å R-free 0.217 |
| 7X4W Crystal structure of Keap1 BTB domain in complex with dimethyl fumarate (DMF) Deposited 2022-03-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
48–180（133 aa）
Chain D
48–180（133 aa）
|
Not recorded | 9HB Dimethyl fumarate × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；0.2 M lithium acetate, 20% PEG 3350
|
Resolution 3.21 Å R-free 0.298 |
| 7X4W Crystal structure of Keap1 BTB domain in complex with dimethyl fumarate (DMF) Deposited 2022-03-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
48–180（133 aa）
Chain C
48–180（133 aa）
|
Not recorded | 9HB Dimethyl fumarate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；0.2 M lithium acetate, 20% PEG 3350
|
Resolution 3.21 Å R-free 0.298 |
| 7X4W Crystal structure of Keap1 BTB domain in complex with dimethyl fumarate (DMF) Deposited 2022-03-03 | Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain E
48–180（133 aa）
Chain F
48–180（133 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；0.2 M lithium acetate, 20% PEG 3350
|
Resolution 3.21 Å R-free 0.298 |
| 7X4X BTB domain of KEAP1 in complex with MEF Deposited 2022-03-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
48–180（133 aa）
Chain E
48–180（133 aa）
|
Not recorded | 9J3 4-ethoxy-4-oxobutanoic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；0.2 M lithium acetate, 20% PEG 3350
|
Resolution 2.96 Å R-free 0.261 |
| 7X4X BTB domain of KEAP1 in complex with MEF Deposited 2022-03-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
48–180（133 aa）
Chain D
48–180（133 aa）
|
Not recorded | 9J3 4-ethoxy-4-oxobutanoic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；0.2 M lithium acetate, 20% PEG 3350
|
Resolution 2.96 Å R-free 0.261 |
| 7X4X BTB domain of KEAP1 in complex with MEF Deposited 2022-03-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
48–180（133 aa）
Chain F
48–180（133 aa）
|
Not recorded | 9J3 4-ethoxy-4-oxobutanoic acid × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；0.2 M lithium acetate, 20% PEG 3350
|
Resolution 2.96 Å R-free 0.261 |
| 7XM2 Crystal structure of Keap1 Kelch domain (residues 322-609) in complex with NXPZ-2 Deposited 2022-04-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain X
321–609（289 aa）
|
Not recorded | GFD 2-[(4-aminophenyl)sulfonyl-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]amino]ethanamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；0.05 M Zinc acetate dihydrate, 20% w/v Polyethylene glycol 3,350
|
Resolution 2.30 Å R-free 0.216 |
| 7XM3 Crystal structure of Keap1 Kelch domain (residues 322-609) in complex with 6k Deposited 2022-04-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
321–609（289 aa）
|
Not recorded | GED N-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-3-(4-ethylpiperazin-1-yl)propanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；0.05 M Zinc acetate dihydrate, 20% w/v Polyethylene glycol 3,350
|
Resolution 2.80 Å R-free 0.233 |
| 7XM4 Crystal structure of Keap1 Kelch domain (residues 322-609) in complex with 6e Deposited 2022-04-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
321–609（289 aa）
|
Not recorded | GDJ N-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-2-(4-ethylpiperazin-1-yl)ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；0.05 M Zinc acetate dihydrate, 20% w/v Polyethylene glycol 3,350
|
Resolution 2.70 Å R-free 0.237 |
| 7XM5 Keap1 Kelch domain (residues 322-609) in complex with 6i Deposited 2022-04-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
321–609（289 aa）
|
Not recorded | GCI N-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-3-morpholin-4-yl-propanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；0.05 M Zinc acetate dihydrate, 20% w/v Polyethylene glycol 3,350
|
Resolution 2.40 Å R-free 0.218 |
| 7XOT Crystal structure of Keap1_6k Deposited 2022-05-01 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
321–609（289 aa）
|
Not recorded | HB6 2-[[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]-[4-(2-diethoxyphosphorylethanoylamino)phenyl]sulfonyl-amino]ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；4.0M Ammonium acetate, 0.1M Tris-HCl, pH 8.8.
|
Resolution 2.70 Å R-free 0.237 |
| 8EHV Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[DhA-GDPET(bAla)E] Deposited 2022-09-14 | Different construct Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
312–624（313 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；290 K；1.2-1.6 M ammonium sulfate, 100 mM Bis-Tris pH 6.5, 0.2-0.8% PEG-550 monomethyl ether
|
Resolution 2.29 Å R-free 0.253 |
| 8EHV Kelch domain of human KEAP1 bound to Nrf2 cyclic peptide, c[DhA-GDPET(bAla)E] Deposited 2022-09-14 | Different construct Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
312–624（313 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；290 K；1.2-1.6 M ammonium sulfate, 100 mM Bis-Tris pH 6.5, 0.2-0.8% PEG-550 monomethyl ether
|
Resolution 2.29 Å R-free 0.253 |
| 8EJR Kelch domain of human KEAP1 bound to Nrf2 linear peptide, Ac-GDPETGE-NH2 Deposited 2022-09-18 | Different construct Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
312–624（313 aa）
Fragment：UNP residues 320-812
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；290 K；1.6 M ammonium sulfate, 100 mM Bis-Tris pH 6.5, 0.8% PEG monomethyl ether (MME) 550
|
Resolution 2.08 Å R-free 0.249 |
| 8EJR Kelch domain of human KEAP1 bound to Nrf2 linear peptide, Ac-GDPETGE-NH2 Deposited 2022-09-18 | Different construct Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
312–624（313 aa）
Fragment：UNP residues 320-812
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；290 K；1.6 M ammonium sulfate, 100 mM Bis-Tris pH 6.5, 0.8% PEG monomethyl ether (MME) 550
|
Resolution 2.08 Å R-free 0.249 |
| 8EJS Kelch domain of human KEAP1 bound to Nrf2 linear peptide, Ac-(BAla)DPETGE-NH2 Deposited 2022-09-18 | Different construct Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
312–624（313 aa）
Fragment：UNP residues 320-812
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；290 K；1.6 M ammonium sulfate, 100 mM Bis-Tris pH 6.5, 0.2-0.8% PEG monomethyl ether (MME) 550
|
Resolution 2.82 Å R-free 0.266 |
| 8EJS Kelch domain of human KEAP1 bound to Nrf2 linear peptide, Ac-(BAla)DPETGE-NH2 Deposited 2022-09-18 | Different construct Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
312–624（313 aa）
Fragment：UNP residues 320-812
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；290 K；1.6 M ammonium sulfate, 100 mM Bis-Tris pH 6.5, 0.2-0.8% PEG monomethyl ether (MME) 550
|
Resolution 2.82 Å R-free 0.266 |
| 8IVG Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1/Nrf2 PPI Inhibitor for Treatment of Chronic Kidney Disease Deposited 2023-03-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
310–624（315 aa）
|
Not recorded | SGO (3S)-3-(4-methylphenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoylamino]propanoic acid × 1 DTT 2,3-DIHYDROXY-1,4-DITHIOBUTANE × 1 SO4 SULFATE ION × 9 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；278 K；6-10 mg/mL and
crystallized with the solution with 0.1M Na acetate (pH5.0) and 1.5M di-ammonium
sulfate or the solution with 0.1M Na acetate (pH5.0), 1.5M di-ammonium, and 0.1-
0.15M NaCl
|
Resolution 1.80 Å R-free 0.186 |
| 8IVR Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1/Nrf2 PPI Inhibitor for Treatment of Chronic Kidney Disease Deposited 2023-03-28 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
310–624（315 aa）
|
Not recorded | SIU (2R,3S)-2-methyl-3-(4-methylphenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoylamino]propanoic acid × 1 SO4 SULFATE ION × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；277 K；hKEAP1 was concentrated to 6-10 mg/mL and crystallized with the solution with 0.1M Na acetate (pH5.0) and 1.5M di-ammonium
sulfate or the solution with 0.1M Na acetate (pH5.0), 1.5M di-ammonium, and 0.1-0.15M NaCl
|
Resolution 1.50 Å R-free 0.198 |
| 8IXS Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1/Nrf2 PPI Inhibitor for Treatment of Chronic Kidney Disease Deposited 2023-04-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
310–624（315 aa）
|
Not recorded | T6I (2R,3S)-3-[[(2S)-2-fluoranyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid × 1 SO4 SULFATE ION × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；278 K；6-10mg/mL and crystallized with the
solution with 0.1M Na acetate (pH5.0) and 1.5M di-ammonium sulfate or the
solution with 0.1M Na acetate (pH5.0), 1.5M di-ammonium, and 0.1-0.15M NaCl
|
Resolution 1.48 Å R-free 0.191 |
| 8PKS Low resolution crystal structure of Keap1-456, a repeat fragment from the human Keap1 beta-propeller Deposited 2023-06-27 | Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
471–609（139 aa）
Chain B
471–609（139 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293.15 K；0.1 M Bis-Tris pH 5.5, 2 M Ammonium sulfate
|
Resolution 2.60 Å R-free 0.259 |
| 8PKS Low resolution crystal structure of Keap1-456, a repeat fragment from the human Keap1 beta-propeller Deposited 2023-06-27 | Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain C
471–609（139 aa）
Chain D
471–609（139 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293.15 K；0.1 M Bis-Tris pH 5.5, 2 M Ammonium sulfate
|
Resolution 2.60 Å R-free 0.259 |
| 8PKS Low resolution crystal structure of Keap1-456, a repeat fragment from the human Keap1 beta-propeller Deposited 2023-06-27 | Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain E
471–609（139 aa）
Chain F
471–609（139 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293.15 K；0.1 M Bis-Tris pH 5.5, 2 M Ammonium sulfate
|
Resolution 2.60 Å R-free 0.259 |
| 8PKS Low resolution crystal structure of Keap1-456, a repeat fragment from the human Keap1 beta-propeller Deposited 2023-06-27 | Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics | Assembly 4 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain G
471–609（139 aa）
Chain H
471–609（139 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293.15 K；0.1 M Bis-Tris pH 5.5, 2 M Ammonium sulfate
|
Resolution 2.60 Å R-free 0.259 |
| 8PKS Low resolution crystal structure of Keap1-456, a repeat fragment from the human Keap1 beta-propeller Deposited 2023-06-27 | Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics | Assembly 5 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain I
471–609（139 aa）
Chain J
471–609（139 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293.15 K；0.1 M Bis-Tris pH 5.5, 2 M Ammonium sulfate
|
Resolution 2.60 Å R-free 0.259 |
| 8PKS Low resolution crystal structure of Keap1-456, a repeat fragment from the human Keap1 beta-propeller Deposited 2023-06-27 | Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics | Assembly 6 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain K
471–609（139 aa）
Chain L
471–609（139 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293.15 K；0.1 M Bis-Tris pH 5.5, 2 M Ammonium sulfate
|
Resolution 2.60 Å R-free 0.259 |
| 8PKS Low resolution crystal structure of Keap1-456, a repeat fragment from the human Keap1 beta-propeller Deposited 2023-06-27 | Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics | Assembly 7 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain M
471–609（139 aa）
Chain N
471–609（139 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293.15 K；0.1 M Bis-Tris pH 5.5, 2 M Ammonium sulfate
|
Resolution 2.60 Å R-free 0.259 |
| 8PKU Kelch domain of KEAP1 in complex with ortho-dimethylbenzene linked cyclic peptide 3 (ortho-WRCDEETGEC). Deposited 2023-06-27 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
312–623（312 aa）
|
Not recorded | SO4 SULFATE ION × 4 CL CHLORIDE ION × 1 GOL GLYCEROL × 2 EDO 1,2-ETHANEDIOL × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；100 mM Bis-Tris pH 6.5, 1.5 M NH4SO4, 0.2 % PEG 550
|
Resolution 1.73 Å R-free 0.206 |
| 8PKU Kelch domain of KEAP1 in complex with ortho-dimethylbenzene linked cyclic peptide 3 (ortho-WRCDEETGEC). Deposited 2023-06-27 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
312–623（312 aa）
|
Not recorded | SO4 SULFATE ION × 1 GOL GLYCEROL × 3 EDO 1,2-ETHANEDIOL × 3 ZK2 (2-methylphenyl)methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；100 mM Bis-Tris pH 6.5, 1.5 M NH4SO4, 0.2 % PEG 550
|
Resolution 1.73 Å R-free 0.206 |
| 8PKV Kelch domain of KEAP1 in complex with a ortho-dimethylbenzene linked cyclic peptide 4 (ortho-WRCDPETGEC). Deposited 2023-06-27 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
312–623（312 aa）
|
Not recorded | SO4 SULFATE ION × 3 CL CHLORIDE ION × 3 EDO 1,2-ETHANEDIOL × 4 GOL GLYCEROL × 1 NA SODIUM ION × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；100 mM Bis-Tris pH 6.5, 1.5 M NH4SO4, 0.2 % PEG 550
|
Resolution 1.55 Å R-free 0.192 |
| 8PKV Kelch domain of KEAP1 in complex with a ortho-dimethylbenzene linked cyclic peptide 4 (ortho-WRCDPETGEC). Deposited 2023-06-27 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
312–623（312 aa）
|
Not recorded | SO4 SULFATE ION × 2 EDO 1,2-ETHANEDIOL × 3 GOL GLYCEROL × 2 NA SODIUM ION × 2 ZK2 (2-methylphenyl)methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；100 mM Bis-Tris pH 6.5, 1.5 M NH4SO4, 0.2 % PEG 550
|
Resolution 1.55 Å R-free 0.192 |
| 8PKW Kelch domain of KEAP1 in complex with a ortho-dimethylbenzene linked cyclic peptide 5 (ortho-WRCDPETaEC). Deposited 2023-06-27 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
312–623（312 aa）
|
Not recorded | SO4 SULFATE ION × 2 CL CHLORIDE ION × 1 EDO 1,2-ETHANEDIOL × 2 GOL GLYCEROL × 1 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；100 mM Bis-Tris pH 6.5, 1.5 M NH4SO4, 0.2 % PEG 550
|
Resolution 1.54 Å R-free 0.199 |
| 8PKW Kelch domain of KEAP1 in complex with a ortho-dimethylbenzene linked cyclic peptide 5 (ortho-WRCDPETaEC). Deposited 2023-06-27 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
312–623（312 aa）
|
Not recorded | SO4 SULFATE ION × 1 GOL GLYCEROL × 1 NA SODIUM ION × 1 ZK2 (2-methylphenyl)methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；100 mM Bis-Tris pH 6.5, 1.5 M NH4SO4, 0.2 % PEG 550
|
Resolution 1.54 Å R-free 0.199 |
| 8PKX Kelch domain of KEAP1 in complex with a ortho-dimethylbenzene linked cyclic peptide 11 (ortho-WRCNPETaEC). Deposited 2023-06-27 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
312–623（312 aa）
|
Not recorded | CL CHLORIDE ION × 2 EDO 1,2-ETHANEDIOL × 4 GOL GLYCEROL × 2 NA SODIUM ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；100 mM Bis-Tris pH 6.5, 1.5 M NH4SO4, 0.2 % PEG 550
|
Resolution 1.79 Å R-free 0.210 |
| 8PKX Kelch domain of KEAP1 in complex with a ortho-dimethylbenzene linked cyclic peptide 11 (ortho-WRCNPETaEC). Deposited 2023-06-27 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
312–623（312 aa）
|
Not recorded | EDO 1,2-ETHANEDIOL × 2 GOL GLYCEROL × 2 NA SODIUM ION × 1 SO4 SULFATE ION × 1 ZK2 (2-methylphenyl)methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；100 mM Bis-Tris pH 6.5, 1.5 M NH4SO4, 0.2 % PEG 550
|
Resolution 1.79 Å R-free 0.210 |
| 8WFG The Crystal Structure of KEAP1 from Biortus. Deposited 2023-09-19 | Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
48–180（133 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；0.14-0.24M lithium acetate, 18-21% PEG 3350
|
Resolution 2.25 Å R-free 0.265 |
| 8X34 Human Kelch like-ECH Associated Protein 1 (Keap1) Deposited 2023-11-11 | Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
324–609（286 aa）
Chain B
324–609（286 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；4.0 M Ammonium acetate, 0.1 M Tris pH 8.5
|
Resolution 3.00 Å R-free 0.329 |
| 8XGK Optimization Efforts for Identification of Novel Highly Potent Keap1-Nrf2 Protein-Protein Interaction Ihhibitors Deposited 2023-12-15 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
310–624（315 aa）
|
Not recorded | A1LVB (2~{R},3~{S})-3-[[(2~{S})-2-(4-chlorophenyl)-2-fluoranyl-ethanoyl]amino]-3-[3-(2-cyano-2-methyl-propoxy)-4-methyl-phenyl]-2-methyl-propanoic acid × 1 ACT ACETATE ION × 1 SO4 SULFATE ION × 7 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 5；277 K；The purified Keap1 Kelch
domain was concentrated to 6-10 mg/mL and crystallized with the solution containing 0.1 M Na
acetate (pH 5.0) and 1.5 M di-ammonium sulfate, and 0-0.15 M NaCl
|
Resolution 1.32 Å R-free 0.169 |
| 8XGV Optimization Efforts for Identification of Novel Highly Potent Keap1-Nrf2 Protein-Protein Interaction (PPI) Inhibitors Deposited 2023-12-15 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
310–624（315 aa）
|
Not recorded | A1LVC (2~{R},3~{S})-3-[[(2~{S})-2-[4-[(3-ethoxypyridin-2-yl)methyl]phenyl]-2-fluoranyl-ethanoyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid × 1 ACT ACETATE ION × 1 SO4 SULFATE ION × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 5；277 K；The purified Keap1 Kelch
domain was concentrated to 6-10 mg/mL and crystallized with the solution containing 0.1 M Na
acetate (pH 5.0) and 1.5 M di-ammonium sulfate, and 0-0.15 M NaCl
|
Resolution 1.42 Å R-free 0.169 |
| 9DU7 KEAP1 BTB domain in complex with the covalent activator VVD-065 Deposited 2024-10-02 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
48–180（133 aa）
Chain B
48–180（133 aa）
|
Not recorded | A1BCT 1-{(3S)-3-[3-(4-amino-1,3,5-triazin-2-yl)-5-chlorophenyl]morpholin-4-yl}propan-1-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 9.2；293.15 K；24% PEG 3350, 100 mM CHES pH 9.2
|
Resolution 1.87 Å R-free 0.231 |
| 9ETX KEAP1 BTB in complex with compound 23 Deposited 2024-03-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
48–213（166 aa）
Chain B
48–213（166 aa）
|
Not recorded | A1H67 (3R)-4-[4-(2-chlorophenyl)sulfonyl-1,3-thiazol-5-yl]-1,3-dimethyl-piperazin-2-one × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；293.15 K；45% MPD, 0.2M ammonium acetate & 0.1M bis-tris pH 5.5
|
Resolution 2.34 Å R-free 0.283 |
| 9ETY KEAP1 in complex with compound 25 Deposited 2024-03-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
48–213（166 aa）
Chain B
48–213（166 aa）
|
Not recorded | A1H7T 2-[[5-[(2~{R})-2,4-dimethyl-3-oxidanylidene-piperazin-1-yl]-2,3-dihydro-1,3-thiazol-4-yl]sulfonyl]benzenecarbonitrile × 2 EDO 1,2-ETHANEDIOL × 4 PO4 PHOSPHATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277.15 K；20% PEG3350, 10% ethylene glycol, 0.1M bis-tris-propane pH 8.5, 0.02M sodium/potassium phosphate
|
Resolution 1.87 Å R-free 0.255 |
| 9IH9 KEAP1 complexed to linear peptide 6 Deposited 2025-02-20 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
321–609（289 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | GOL GLYCEROL × 1 PEG DI(HYDROXYETHYL)ETHER × 1 MG MAGNESIUM ION × 1 EDO 1,2-ETHANEDIOL × 1 CL CHLORIDE ION × 1 DHL 2-AMINO-ETHANETHIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；0.2M Magnesium chloride hexahydrate 20% w/v PEG 3350 + 25% Glycerol
|
Resolution 1.70 Å R-free 0.203 |
| 9IH9 KEAP1 complexed to linear peptide 6 Deposited 2025-02-20 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
321–609（289 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | GOL GLYCEROL × 1 PEG DI(HYDROXYETHYL)ETHER × 1 MG MAGNESIUM ION × 1 EDO 1,2-ETHANEDIOL × 1 CL CHLORIDE ION × 1 DHL 2-AMINO-ETHANETHIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；0.2M Magnesium chloride hexahydrate 20% w/v PEG 3350 + 25% Glycerol
|
Resolution 1.70 Å R-free 0.203 |
| 9IH9 KEAP1 complexed to linear peptide 6 Deposited 2025-02-20 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
321–609（289 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | GOL GLYCEROL × 3 PEG DI(HYDROXYETHYL)ETHER × 1 MG MAGNESIUM ION × 2 CL CHLORIDE ION × 1 DHL 2-AMINO-ETHANETHIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；0.2M Magnesium chloride hexahydrate 20% w/v PEG 3350 + 25% Glycerol
|
Resolution 1.70 Å R-free 0.203 |
| 9J70 Crystal structure of Keap1 dimer Deposited 2024-08-17 | Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
322–609（288 aa）
Chain X
322–609（288 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；0.05 M Zinc acetate dihydrate, 20% w/v polyethylene glycol 3350.
|
Resolution 2.50 Å R-free 0.208 |
| 9J71 Crystal strcuture of Keap1_compound_7 Deposited 2024-08-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
322–609（288 aa）
|
Not recorded | GFD 2-[(4-aminophenyl)sulfonyl-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]amino]ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；0.05 M Zinc acetate dihydrate, 20% w/v polyethylene glycol 3350.
|
Resolution 2.99 Å R-free 0.291 |
| 9J71 Crystal strcuture of Keap1_compound_7 Deposited 2024-08-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
322–609（288 aa）
Chain X
322–609（288 aa）
|
Not recorded | A1EMI ~{N}-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-3-[2-[2-[3-[[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]amino]-3-oxidanylidene-propoxy]ethoxy]ethoxy]propanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；0.05 M Zinc acetate dihydrate, 20% w/v polyethylene glycol 3350.
|
Resolution 2.99 Å R-free 0.291 |
| 9J71 Crystal strcuture of Keap1_compound_7 Deposited 2024-08-17 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
322–609（288 aa）
|
Not recorded | GFD 2-[(4-aminophenyl)sulfonyl-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]amino]ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；0.05 M Zinc acetate dihydrate, 20% w/v polyethylene glycol 3350.
|
Resolution 2.99 Å R-free 0.291 |
| 9J7F Crystal strcuture of Keap1_compound_1 Deposited 2024-08-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
322–609（288 aa）
Chain C
322–609（288 aa）
|
Not recorded | A1EMN ~{N},~{N}'-bis[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]pentanediamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；0.05 M Zinc acetate dihydrate, 20% w/v polyethylene glycol 3350.
|
Resolution 2.99 Å R-free 0.252 |
| 9J7F Crystal strcuture of Keap1_compound_1 Deposited 2024-08-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
322–609（288 aa）
Chain D
322–609（288 aa）
|
Not recorded | A1EMN ~{N},~{N}'-bis[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]pentanediamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；0.05 M Zinc acetate dihydrate, 20% w/v polyethylene glycol 3350.
|
Resolution 2.99 Å R-free 0.252 |
| 9J7G Crystal strcuture of Keap1_compound_8 Deposited 2024-08-18 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
322–609（288 aa）
|
Not recorded | GFD 2-[(4-aminophenyl)sulfonyl-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]amino]ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；0.05 M Zinc acetate dihydrate, 20% w/v polyethylene glycol 3350.
|
Resolution 2.99 Å R-free 0.250 |
| 9J7G Crystal strcuture of Keap1_compound_8 Deposited 2024-08-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain B
322–609（288 aa）
Chain X
322–609（288 aa）
|
Not recorded | A1EMM ~{N}-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-3-[2-[2-[2-[3-[[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]amino]-3-oxidanylidene-propoxy]ethoxy]ethoxy]ethoxy]propanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；0.05 M Zinc acetate dihydrate, 20% w/v polyethylene glycol 3350.
|
Resolution 2.99 Å R-free 0.250 |
| 9J7G Crystal strcuture of Keap1_compound_8 Deposited 2024-08-18 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
322–609（288 aa）
|
Not recorded | GFD 2-[(4-aminophenyl)sulfonyl-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]amino]ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；0.05 M Zinc acetate dihydrate, 20% w/v polyethylene glycol 3350.
|
Resolution 2.99 Å R-free 0.250 |
| 9KVW Crystal Structures of Keap1-compound complexes Deposited 2024-12-05 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
322–609（288 aa）
|
Not recorded | A1EHH ~{N}-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)propanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；PEG3350,0.1M potassium chloride
|
Resolution 1.44 Å R-free 0.233 |
| 9L8Q Crystal Structures of Keap1-B4 complexes Deposited 2024-12-28 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
322–609（288 aa）
|
Not recorded | A1EJB (S)-2,2'-(5,5,9,9-tetraoxido-2,12,17-trioxo-11-oxa-5,9-dithia-3,6,8-triaza-1(2,1)-pyrrolidina-7(1,4)-naphthalena-4(1,4),10(1,3)-dibenzenacycloheptadecaphane-6,8-diyl)diacetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；PEG3350,0.2M potassium chloride
|
Resolution 2.35 Å R-free 0.283 |
| 9LH1 Crystal Structures of Keap1-CD2 complexes Deposited 2025-01-11 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
322–609（288 aa）
|
Not recorded | A1EJ5 ~{N}-[4-[(2-azanyl-2-oxidanylidene-ethyl)-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]sulfamoyl]phenyl]-3-(2,7-diazaspiro[3.5]nonan-7-yl)propanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；PEG3350,0.1M potassium chloride
|
Resolution 2.00 Å R-free 0.225 |
| 9M24 Crystal Structure of kelch domain of human KEAP1 in complex with CH7450924 Deposited 2025-02-27 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
321–609（289 aa）
|
Mutation：E540A/E542A | A1L8K 4-[3-[2-chloro-4-[(2R,5R)-2,4,5-trimethylpiperazin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid × 1 ACT ACETATE ION × 11 DMS DIMETHYL SULFOXIDE × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277.15 K；3.29Mol/l Ammonium Acetate, 0.1M Tris (pH 8.5), 24.18% Dimethyl sulfoxide
|
Resolution 1.57 Å R-free 0.201 |
| 9PHR BTB modified at C151 with monobimane Deposited 2025-07-09 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
50–180（131 aa）
|
Mutation：S172A | 9UM 3-(bromomethyl)-2,5,6-trimethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289.15 K；0.2 M lithium acetate, 5% glycerol, and 14 to 20% PEG 3350
|
Resolution 1.80 Å R-free 0.282 |
| 9QBS KEAP1 complexed to cyclic peptide 33 Deposited 2025-03-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
321–609（289 aa）
|
Not recorded | GOL GLYCEROL × 3 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；CSII B6, 0.15 M Potassium thiocyanate, 0.1 M Sodium Acetate, pH 5.5, 20% v/v PEG600
|
Resolution 1.95 Å R-free 0.201 |
| 9QBS KEAP1 complexed to cyclic peptide 33 Deposited 2025-03-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
321–609（289 aa）
|
Not recorded | GOL GLYCEROL × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；CSII B6, 0.15 M Potassium thiocyanate, 0.1 M Sodium Acetate, pH 5.5, 20% v/v PEG600
|
Resolution 1.95 Å R-free 0.201 |
| 9QBT KEAP1 complexed to cyclic peptide 34 Deposited 2025-03-03 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
321–609（289 aa）
|
Not recorded | GOL GLYCEROL × 1 CL CHLORIDE ION × 4 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293.15 K；SG1 H12 4.3M Sodium chloride ,0.1M Sodium HEPES 7.5
|
Resolution 2.33 Å R-free 0.208 |
| 9QDU KEAP1 complexed to cyclic peptide 30 Deposited 2025-03-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
321–609（289 aa）
|
Not recorded | FMT FORMIC ACID × 6 CL CHLORIDE ION × 3 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；291.15 K；SG1 A11 4.0 M Na Formate
|
Resolution 2.35 Å R-free 0.195 |
| 9R1C Keap1 - inhibitor complex - 1 Deposited 2025-04-26 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
321–609（289 aa）
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 A1JB1 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonyl-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)amino]naphthalen-1-yl]amino]ethanoic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；291 K；3.5 M Sodium Formate, pH 7.0
|
Resolution 1.69 Å R-free 0.202 |
| 9R1I Keap1 - inhibitor complex - 3 Deposited 2025-04-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
325–609（285 aa）
|
Not recorded | A1JBX 4-methoxy-~{N}-[4-[(4-methoxyphenyl)sulfonyl-(1,2,3,4-tetrazolidin-5-ylmethyl)amino]naphthalen-1-yl]-~{N}-(1,2,3,4-tetrazolidin-5-ylmethyl)benzenesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；291 K；3.5 M Sodium Formate, pH 7.0
|
Resolution 2.53 Å R-free 0.226 |
| 9R1Z Keap1 - inhibitor complex - 3 Deposited 2025-04-28 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
325–609（285 aa）
|
Not recorded | A1JB1 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonyl-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)amino]naphthalen-1-yl]amino]ethanoic acid × 2 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7；291 K；3.5 M Sodium Formate, pH 7.0
|
Resolution 1.50 Å R-free 0.191 |
| 9VD2 Crystal Structure of kelch domain of human KEAP1 in complex with CH7286675 Deposited 2025-06-07 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
321–609（289 aa）
|
Mutation：E540A/E542A | A1L99 4-[3-[2,6-dichloro-4-(6-methoxy-2-azaspiro[3.3]heptan-2-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid × 1 ACT ACETATE ION × 8 DMS DIMETHYL SULFOXIDE × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277.15 K；3.14M Ammonium acetate, 17.6% v/v Dimethyl sulfoxide, 0.1M Tris (pH 8.5)
|
Resolution 1.70 Å R-free 0.212 |
119 other PDB entries and 193 assemblies. Open the comparison page and filter oligomeric states
View Construct and Data Evidence
| UniProt name | KEAP1_HUMAN |
| Isoform | — |
| PDB entities | 1 |
| Chains and sequence ranges | Author chain A； PDBConstruct 24–335； UniProt 312–623 Author chain X； PDBConstruct 24–335； UniProt 312–623 |
