8FLG
 
 | | Bruton's tyrosine kinase in complex with an orthosteric inhibitor | | Descriptor: | DIMETHYL SULFOXIDE, N~2~-(3-chlorophenyl)-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]glycinamide, Tyrosine-protein kinase BTK | | Authors: | Metrick, C.M, Marcotte, D.J. | | Deposit date: | 2022-12-21 | | Release date: | 2023-03-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of structural diverse reversible BTK inhibitors utilized to develop a novel in vivo CD69 and CD86 PK/PD mouse model.
Bioorg.Med.Chem.Lett., 80, 2023
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1JI5
 | | Dlp-1 from bacillus anthracis | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Dlp-1, FE (III) ION | | Authors: | Papinutto, E, Dundon, W.G, Pitulis, N, Battistutta, R, Montecucco, C, Zanotti, G. | | Deposit date: | 2001-06-29 | | Release date: | 2002-06-19 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure of two iron-binding proteins from Bacillus anthracis.
J.Biol.Chem., 277, 2002
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3GRS
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4ITE
 | | Crystal structure of the human vitamin D receptor ligand binding domain complexed with 1alpha,25-Dihydroxy-2alpha-[2-(2H-tetrazol-2-yl)ethyl]vitamin D3 | | Descriptor: | (1R,2S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-2-[2-(1,2,3,4-tetrazol-2-yl)ethyl]cyclohexane-1,3-diol, Vitamin D3 receptor | | Authors: | Kakuda, S, Takimoto-Kamimura, M. | | Deposit date: | 2013-01-18 | | Release date: | 2014-01-22 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Synthesis of 2 alpha-heteroarylalkyl active vitamin d3 with therapeutic effect on enhancing bone mineral density in vivo
ACS MED.CHEM.LETT., 4, 2013
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4ITF
 | | Crystal structure of the human vitamin D receptor ligand binding domain complexed with 1alpha,25-Dihydroxy-2alpha-[2-(1H-tetrazole-1-yl)ethyl]vitamin D3 | | Descriptor: | (1R,2S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-2-[2-(1,2,3,4-tetrazol-1-yl)ethyl]cyclohexane-1,3-diol, Vitamin D3 receptor | | Authors: | Kakuda, S, Takimoto-Kamimura, M. | | Deposit date: | 2013-01-18 | | Release date: | 2014-01-22 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Synthesis of 2 alpha-heteroarylalkyl active vitamin d3 with therapeutic effect on enhancing bone mineral density in vivo
ACS MED.CHEM.LETT., 4, 2013
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7NXX
 | | Structure of Superoxide Dismutase 1 (SOD1) in complex with nanobody 2 (Nb2). | | Descriptor: | COPPER (II) ION, Superoxide dismutase [Cu-Zn], ZINC ION, ... | | Authors: | Gallardo, R, Rousseau, F, Schymkowitz, J, Ulens, C. | | Deposit date: | 2021-03-19 | | Release date: | 2022-09-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.189 Å) | | Cite: | Identification and rational improvement of a nanobody that suppresses aggregation of mutant SOD1
To Be Published
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7QVJ
 | | ESTROGEN RECEPTOR ALPHA IN COMPLEX WITH COMPOUND 29 | | Descriptor: | 2,2-bis(fluoranyl)-3-[(1~{R},3~{R})-1-[6-fluoranyl-3-[2-(3-fluoranylpropylamino)ethoxy]-2-methyl-phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol, Estrogen receptor | | Authors: | Breed, J. | | Deposit date: | 2022-01-21 | | Release date: | 2023-02-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Discovery of a Potent and Orally Bioavailable Zwitterionic Series of Selective Estrogen Receptor Degrader-Antagonists.
J.Med.Chem., 66, 2023
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7QVL
 | | OESTROGEN RECEPTOR LIGAND BINDING DOMAIN IN COMPLEX WITH COMPOUND 38 | | Descriptor: | (2~{R})-3-[(1~{R},3~{R})-1-[5-fluoranyl-2-[2-(3-fluoranylpropylamino)ethoxy]-3-methyl-pyridin-4-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methyl-propanoic acid, Estrogen receptor | | Authors: | Breed, J. | | Deposit date: | 2022-01-21 | | Release date: | 2023-02-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of a Potent and Orally Bioavailable Zwitterionic Series of Selective Estrogen Receptor Degrader-Antagonists.
J.Med.Chem., 66, 2023
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6QMD
 | | Small molecule inhibitor of the KEAP1-NRF2 protein-protein interaction | | Descriptor: | (3~{R})-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1 | | Authors: | Davies, T.G. | | Deposit date: | 2019-02-07 | | Release date: | 2019-04-24 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Structure-Activity and Structure-Conformation Relationships of Aryl Propionic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1/Nuclear Factor Erythroid 2-Related Factor 2 (KEAP1/NRF2) Protein-Protein Interaction.
J.Med.Chem., 62, 2019
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6QME
 | | Small molecule inhibitor of the KEAP1-NRF2 protein-protein interaction | | Descriptor: | (3~{S})-3-(4-chloranyl-3-methyl-phenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid, Kelch-like ECH-associated protein 1, SULFATE ION | | Authors: | Davies, T.G. | | Deposit date: | 2019-02-07 | | Release date: | 2019-04-24 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Structure-Activity and Structure-Conformation Relationships of Aryl Propionic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1/Nuclear Factor Erythroid 2-Related Factor 2 (KEAP1/NRF2) Protein-Protein Interaction.
J.Med.Chem., 62, 2019
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6QMK
 | | Small molecule inhibitor of the KEAP1-NRF2 protein-protein interaction | | Descriptor: | (3~{S})-3-[3-[[1,1-bis(oxidanylidene)-3,4-dihydro-5,1$l^{6},2-benzoxathiazepin-2-yl]methyl]-4-methyl-phenyl]-3-(7-methoxy-1-methyl-benzotriazol-5-yl)propanoic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1 | | Authors: | Davies, T.G. | | Deposit date: | 2019-02-07 | | Release date: | 2019-04-24 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Structure-Activity and Structure-Conformation Relationships of Aryl Propionic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1/Nuclear Factor Erythroid 2-Related Factor 2 (KEAP1/NRF2) Protein-Protein Interaction.
J.Med.Chem., 62, 2019
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6QMC
 | | Small molecule inhibitor of the KEAP1-NRF2 protein-protein interaction | | Descriptor: | (3~{S})-3-(4-chlorophenyl)-3-(2-oxidanylidene-1~{H}-pyridin-4-yl)propanoic acid, Kelch-like ECH-associated protein 1 | | Authors: | Davies, T.G. | | Deposit date: | 2019-02-07 | | Release date: | 2019-04-24 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Structure-Activity and Structure-Conformation Relationships of Aryl Propionic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1/Nuclear Factor Erythroid 2-Related Factor 2 (KEAP1/NRF2) Protein-Protein Interaction.
J.Med.Chem., 62, 2019
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7RKT
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7RKW
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7RKR
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6QMJ
 | | Small molecule inhibitor of the KEAP1-NRF2 protein-protein interaction | | Descriptor: | (3~{S})-3-(7-methoxy-1-methyl-benzotriazol-5-yl)-3-[4-methyl-3-[[methyl(phenylsulfonyl)amino]methyl]phenyl]propanoic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1, ... | | Authors: | Davies, T.G. | | Deposit date: | 2019-02-07 | | Release date: | 2019-04-24 | | Last modified: | 2019-05-22 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Structure-Activity and Structure-Conformation Relationships of Aryl Propionic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1/Nuclear Factor Erythroid 2-Related Factor 2 (KEAP1/NRF2) Protein-Protein Interaction.
J.Med.Chem., 62, 2019
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3GRT
 | | HUMAN GLUTATHIONE REDUCTASE A34E, R37W MUTANT, OXIDIZED TRYPANOTHIONE COMPLEX | | Descriptor: | 2-AMINO-4-[4-(4-AMINO-4-CARBOXY-BUTYRYLAMINO)-5,8,19,22-TETRAOXO-1,2-DITHIA-6,9,13,18,21-PENTAAZA-CYCLOTETRACOS-23-YLCARBAMOYL]-BUTYRIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, GLUTATHIONE REDUCTASE | | Authors: | Stoll, V.S, Simpson, S.J, Krauth-Siegel, R.L, Walsh, C.T, Pai, E.F. | | Deposit date: | 1997-02-12 | | Release date: | 1997-08-12 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Glutathione reductase turned into trypanothione reductase: structural analysis of an engineered change in substrate specificity.
Biochemistry, 36, 1997
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4GRT
 | | HUMAN GLUTATHIONE REDUCTASE A34E, R37W MUTANT, MIXED DISULFIDE BETWEEN TRYPANOTHIONE AND THE ENZYME | | Descriptor: | BIS(GAMMA-GLUTAMYL-CYSTEINYL-GLYCINYL)SPERMIDINE, FLAVIN-ADENINE DINUCLEOTIDE, GLUTATHIONE REDUCTASE | | Authors: | Stoll, V.S, Simpson, S.J, Krauth-Siegel, R.L, Walsh, C.T, Pai, E.F. | | Deposit date: | 1997-02-12 | | Release date: | 1997-08-12 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Glutathione reductase turned into trypanothione reductase: structural analysis of an engineered change in substrate specificity.
Biochemistry, 36, 1997
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5LSZ
 | | Structure of the Epigenetic Oncogene MMSET and inhibition by N-Alkyl Sinefungin Derivatives | | Descriptor: | Histone-lysine N-methyltransferase SETD2, THIOCYANATE ION, ZINC ION, ... | | Authors: | Tisi, D, Pathuri, P, Heightman, T. | | Deposit date: | 2016-09-05 | | Release date: | 2016-10-05 | | Last modified: | 2019-10-16 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Structure of the Epigenetic Oncogene MMSET and Inhibition by N-Alkyl Sinefungin Derivatives.
ACS Chem. Biol., 11, 2016
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6SL6
 | | p53 charged core | | Descriptor: | Cellular tumor antigen p53, GLYCEROL, ZINC ION | | Authors: | Gallardo, R, Langenberg, T, Schymkowitz, J, Rousseau, F, Ulens, C. | | Deposit date: | 2019-08-18 | | Release date: | 2020-03-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Thermodynamic and Evolutionary Coupling between the Native and Amyloid State of Globular Proteins.
Cell Rep, 31, 2020
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5M6L
 | | Small Molecule inhibitors of IAP | | Descriptor: | 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[[(3~{R})-3-methylmorpholin-4-yl]methyl]piperazin-4-ium-1-yl]ethanone, E3 ubiquitin-protein ligase XIAP, SODIUM ION, ... | | Authors: | Williams, P.A. | | Deposit date: | 2016-10-25 | | Release date: | 2017-05-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Discovery of a Potent Nonpeptidomimetic, Small-Molecule Antagonist of Cellular Inhibitor of Apoptosis Protein 1 (cIAP1) and X-Linked Inhibitor of Apoptosis Protein (XIAP).
J. Med. Chem., 60, 2017
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5M6M
 | | Small Molecule inhibitors of IAP | | Descriptor: | 1-[[(2~{R},5~{R})-1-[2-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-oxidanylidene-ethyl]-5-methyl-piperazin-4-ium-2-yl]methyl]pyrrolidin-2-one, E3 ubiquitin-protein ligase XIAP, SODIUM ION, ... | | Authors: | Williams, P.A. | | Deposit date: | 2016-10-25 | | Release date: | 2017-05-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Discovery of a Potent Nonpeptidomimetic, Small-Molecule Antagonist of Cellular Inhibitor of Apoptosis Protein 1 (cIAP1) and X-Linked Inhibitor of Apoptosis Protein (XIAP).
J. Med. Chem., 60, 2017
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5M6E
 | | Small Molecule inhibitors of IAP | | Descriptor: | 1-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-4-ium-1-yl]ethanone, DIMETHYL SULFOXIDE, E3 ubiquitin-protein ligase XIAP, ... | | Authors: | Williams, P.A. | | Deposit date: | 2016-10-25 | | Release date: | 2017-05-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Discovery of a Potent Nonpeptidomimetic, Small-Molecule Antagonist of Cellular Inhibitor of Apoptosis Protein 1 (cIAP1) and X-Linked Inhibitor of Apoptosis Protein (XIAP).
J. Med. Chem., 60, 2017
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5M6N
 | | Small Molecule inhibitors of IAP | | Descriptor: | 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[[(3~{R})-3-methylmorpholin-4-yl]methyl]piperazin-4-ium-1-yl]ethanone, Baculoviral IAP repeat-containing protein 2, SULFATE ION, ... | | Authors: | Williams, P.A. | | Deposit date: | 2016-10-25 | | Release date: | 2017-05-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of a Potent Nonpeptidomimetic, Small-Molecule Antagonist of Cellular Inhibitor of Apoptosis Protein 1 (cIAP1) and X-Linked Inhibitor of Apoptosis Protein (XIAP).
J. Med. Chem., 60, 2017
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6T7Z
 | | KEAP1 IN COMPLEX WITH COMPOUND 44 | | Descriptor: | ACE-CYS-ASA-4FB-GLU-THR-GLY-GLU-CYS-NH2, ACETATE ION, Kelch-like ECH-associated protein 1 | | Authors: | Colarusso, S. | | Deposit date: | 2019-10-23 | | Release date: | 2020-09-09 | | Last modified: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Optimization of linear and cyclic peptide inhibitors of KEAP1-NRF2 protein-protein interaction.
Bioorg.Med.Chem., 28, 2020
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