9FKZ
 
 | | Discovery of a Series of Covalent, Cell Active Bfl-1 Inhibitors | | 分子名称: | Bcl-2-related protein A1, ~{N}-[4-[(1~{R},3~{R})-3-azanylcyclopentyl]oxyphenyl]-~{N}-[(4-chlorophenyl)methyl]prop-2-enamide | | 著者 | Hargreaves, D. | | 登録日 | 2024-06-04 | | 公開日 | 2024-10-02 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (1.684 Å) | | 主引用文献 | Structure-Based Optimization of a Series of Covalent, Cell Active Bfl-1 Inhibitors.
J.Med.Chem., 67, 2024
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9FL0
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9FKY
 | | Discovery of a Series of Covalent, Cell Active Bfl-1 Inhibitors | | 分子名称: | Bcl-2-related protein A1, ~{N}-[4-[(1~{R},3~{R})-3-azanylcyclopentyl]oxyphenyl]-~{N}-[(1~{S})-1-[3-cyano-4-(trifluoromethyl)phenyl]ethyl]propanamide | | 著者 | Hargreaves, D. | | 登録日 | 2024-06-04 | | 公開日 | 2024-10-02 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (1.557 Å) | | 主引用文献 | Structure-Based Optimization of a Series of Covalent, Cell Active Bfl-1 Inhibitors.
J.Med.Chem., 67, 2024
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9BCG
 | | Myeloid cell leukemia-1 (Mcl-1) complexed with compound | | 分子名称: | 7-[(4R,5S,6P)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-4,5-dimethoxy-1-methyl-1H-indole-2-carboxylic acid, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | | 著者 | Zhao, B, Fesik, S.W. | | 登録日 | 2024-04-09 | | 公開日 | 2024-08-07 | | 最終更新日 | 2024-09-11 | | 実験手法 | X-RAY DIFFRACTION (1.898 Å) | | 主引用文献 | Discovery of a Myeloid Cell Leukemia 1 (Mcl-1) Inhibitor That Demonstrates Potent In Vivo Activities in Mouse Models of Hematological and Solid Tumors.
J.Med.Chem., 67, 2024
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8VXN
 | | Human Bcl-2/Bcl-xL Chimera Fused to Maltose-Binding Protein | | 分子名称: | Maltose/maltodextrin-binding periplasmic protein fused to apoptosis regulator Bcl-2/Bcl-xL chimera | | 著者 | Baird, J, Holliday, M. | | 登録日 | 2024-02-05 | | 公開日 | 2024-10-02 | | 実験手法 | X-RAY DIFFRACTION (2.09 Å) | | 主引用文献 | Complementary Backbone and Side-Chain Analysis of Drug-Protein Interactions: Combining Hydrogen/Deuterium Exchange and Protein Oxidative Footprinting to Discriminate the Binding of Small Molecule Therapeutics
To Be Published
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8VXM
 | | Human Bcl-2/Bcl-xL Chimera Fused to MBP in Complex with Inhibitor S55746 | | 分子名称: | DI(HYDROXYETHYL)ETHER, Maltose/maltodextrin-binding periplasmic protein fused to apoptosis regulator Bcl-2/Bcl-xL chimera, ~{N}-(4-hydroxyphenyl)-3-[6-[[(3~{S})-3-(morpholin-4-ylmethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]-1,3-benzodioxol-5-yl]-~{N}-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide | | 著者 | Baird, J, Holliday, M. | | 登録日 | 2024-02-05 | | 公開日 | 2024-10-02 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Complementary Backbone and Side-Chain Analysis of Drug-Protein Interactions: Combining Hydrogen/Deuterium Exchange and Protein Oxidative Footprinting to Discriminate the Binding of Small Molecule Therapeutics
To Be Published
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8VWZ
 | | Human Bcl-2 (G101V Mutant)/Bcl-xL Chimera Fused to MBP in Complex with Inhibitor S55746 | | 分子名称: | DI(HYDROXYETHYL)ETHER, Maltose/maltodextrin-binding periplasmic protein fused to apoptosis regulator Bcl-2/Bcl-xL chimera, ~{N}-(4-hydroxyphenyl)-3-[6-[[(3~{S})-3-(morpholin-4-ylmethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]-1,3-benzodioxol-5-yl]-~{N}-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide | | 著者 | Baird, J, Holliday, M. | | 登録日 | 2024-02-02 | | 公開日 | 2024-10-02 | | 実験手法 | X-RAY DIFFRACTION (2.33 Å) | | 主引用文献 | Complementary Backbone and Side-Chain Analysis of Drug-Protein Interactions: Combining Hydrogen/Deuterium Exchange and Protein Oxidative Footprinting to Discriminate the Binding of Small Molecule Therapeutics
To Be Published
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8VWX
 | | Human Bcl-2 (G101V Mutant)/Bcl-xL Chimera Fused to Maltose-Binding Protein | | 分子名称: | Maltose/maltodextrin-binding periplasmic protein fused to apoptosis regulator Bcl-2/Bcl-xL chimera | | 著者 | Baird, J, Holliday, M. | | 登録日 | 2024-02-02 | | 公開日 | 2024-10-02 | | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | | 主引用文献 | Complementary Backbone and Side-Chain Analysis of Drug-Protein Interactions: Combining Hydrogen/Deuterium Exchange and Protein Oxidative Footprinting to Discriminate the Binding of Small Molecule Therapeutics
To Be Published
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8RPO
 | | BFL1 in complex with a reversible covalent ligand | | 分子名称: | (~{E})-2-cyano-3-(2-dimethylphosphorylphenyl)-~{N}-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]prop-2-enamide, Bcl-2-related protein A1 | | 著者 | Hargreaves, D. | | 登録日 | 2024-01-16 | | 公開日 | 2024-07-03 | | 実験手法 | X-RAY DIFFRACTION (1.791 Å) | | 主引用文献 | Identification and Evaluation of Reversible Covalent Binders to Cys55 of Bfl-1 from a DNA-Encoded Chemical Library Screen.
Acs Med.Chem.Lett., 15, 2024
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8VJP
 | | Histidine-covalent stapled alpha-helical peptide (155H1) targeting hMcl-1 | | 分子名称: | (4Z)-oct-4-en-1-ol, (S~1~R)-3-carbamoyl-4-methoxybenzene-1-sulfinic acid, Histidine-covalent stapled alpha-helical peptide, ... | | 著者 | Muzzarelli, K.M, Assar, Z, Alboreggia, G, Pellecchia, M. | | 登録日 | 2024-01-07 | | 公開日 | 2024-05-15 | | 最終更新日 | 2024-06-05 | | 実験手法 | X-RAY DIFFRACTION (1.13 Å) | | 主引用文献 | Histidine-Covalent Stapled Alpha-Helical Peptides Targeting hMcl-1.
J.Med.Chem., 67, 2024
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8XP5
 | | The Crystal Structure of p53/BCL-xL fusion complex from Biortus. | | 分子名称: | Bcl-2-like protein 1,Cellular tumor antigen p53, ZINC ION | | 著者 | Wang, F, Cheng, W, Yuan, Z, Lin, D, Bao, C. | | 登録日 | 2024-01-03 | | 公開日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | | 主引用文献 | The Crystal Structure of p53/BCL-xL fusion complex from Biortus.
To Be Published
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8UKY
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8QSO
 | | Crystal structure of human Mcl-1 in complex with compound 1 | | 分子名称: | (13S,16R,19S)-16-benzyl-43-ethoxy-N-methyl-7,11,14,17-tetraoxo-13-phenyl-5-oxa-2,8,12,15,18-pentaaza-1(1,4),4(1,2)-dibenzena-9(1,4)-cyclohexanacycloicosaphane-19-carboxamide, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | | 著者 | Hekking, K.F.W, Gremmen, S, Maroto, S, Keefe, A.D, Zhang, Y. | | 登録日 | 2023-10-10 | | 公開日 | 2024-02-14 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.106 Å) | | 主引用文献 | Development of Potent Mcl-1 Inhibitors: Structural Investigations on Macrocycles Originating from a DNA-Encoded Chemical Library Screen.
J.Med.Chem., 67, 2024
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8WLS
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8U27
 | | Bcl-2-xL complexed with compound 35 | | 分子名称: | Apoptosis regulator Bcl-2, Bcl-2-like protein 1 chimera, propan-2-yl {4-[(5S)-1-(4-bromobenzoyl)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]phenyl}carbamate | | 著者 | Rizo, J, Pan, Y.-Z. | | 登録日 | 2023-09-05 | | 公開日 | 2023-09-13 | | 最終更新日 | 2024-05-15 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Structural insights for selective disruption of Beclin 1 binding to Bcl-2.
Commun Biol, 6, 2023
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8T6F
 | | Crystal structure of human MBP-Myeloid cell leukemia 1 (Mcl-1) in complex with BRD810 inhibitor | | 分子名称: | (3aM,9S,15R)-4-chloro-3-ethyl-7-{3-[(6-fluoronaphthalen-1-yl)oxy]propyl}-2-methyl-15-[2-(morpholin-4-yl)ethyl]-2,10,11,12,13,15-hexahydropyrazolo[4',3':9,10][1,6]oxazacycloundecino[8,7,6-hi]indole-8-carboxylic acid, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | | 著者 | Poncet-Montange, G, Lemke, C.T. | | 登録日 | 2023-06-15 | | 公開日 | 2024-06-19 | | 最終更新日 | 2024-09-04 | | 実験手法 | X-RAY DIFFRACTION (1.56 Å) | | 主引用文献 | BRD-810 is a highly selective MCL1 inhibitor with optimized in vivo clearance and robust efficacy in solid and hematological tumor models.
Nat Cancer, 2024
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8SVY
 | | MBP-Mcl1 in complex with ligand 10 | | 分子名称: | (15P)-17-chloro-33-fluoro-12-[(2-methoxyethoxy)methyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentaazaheptacyclo[27.7.1.1~4,7~.0~11,15~.0~16,21~.0~20,24~.0~30,35~]octatriaconta-1(36),4(38),6,11(15),12,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid, 1,2-ETHANEDIOL, GLYCEROL, ... | | 著者 | Miller, B.R, Shaffer, P. | | 登録日 | 2023-05-17 | | 公開日 | 2023-08-09 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | | 主引用文献 | Macrocyclic Carbon-Linked Pyrazoles As Novel Inhibitors of MCL-1.
Acs Med.Chem.Lett., 14, 2023
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8SVK
 | | Crystal structure of Bax D71N core domain BH3-groove dimer | | 分子名称: | Apoptosis regulator BAX, DI(HYDROXYETHYL)ETHER, SULFATE ION, ... | | 著者 | Miller, M.S, Czabotar, P.E, Colman, P.M. | | 登録日 | 2023-05-16 | | 公開日 | 2023-12-27 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Sequence differences between BAX and BAK core domains manifest as differences in their interactions with lipids.
Febs J., 291, 2024
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8SRY
 | | Crystal structure of BAK-BAX heterodimer with C12E8 | | 分子名称: | 2-(2-METHOXYETHOXY)ETHANOL, 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, 3,6,9,12,15-PENTAOXATRICOSAN-1-OL, ... | | 著者 | Brouwer, J.M, Czabotar, P.E, Colman, P.M, Miller, M.S. | | 登録日 | 2023-05-08 | | 公開日 | 2023-12-27 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Sequence differences between BAX and BAK core domains manifest as differences in their interactions with lipids.
Febs J., 291, 2024
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8SRX
 | | Crystal structure of BAK-BAX heterodimer with lysoPC | | 分子名称: | 1,2-ETHANEDIOL, Apoptosis regulator BAX, Bcl-2 homologous antagonist/killer, ... | | 著者 | Brouwer, J.M, Czabotar, P.E, Colman, P.M, Miller, M.S. | | 登録日 | 2023-05-07 | | 公開日 | 2023-12-27 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (2.09 Å) | | 主引用文献 | Sequence differences between BAX and BAK core domains manifest as differences in their interactions with lipids.
Febs J., 291, 2024
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8SPZ
 | | Crystal structure of Bax core domain BH3-groove dimer - hexameric fraction with dioctanoyl phosphatidylserine | | 分子名称: | Apoptosis regulator BAX, SULFATE ION | | 著者 | Cowan, A.D, Colman, P.M, Czabotar, P.E, Miller, M.S. | | 登録日 | 2023-05-04 | | 公開日 | 2023-12-27 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Sequence differences between BAX and BAK core domains manifest as differences in their interactions with lipids.
Febs J., 291, 2024
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8SPE
 | | Crystal structure of Bax core domain BH3-groove dimer - tetrameric fraction P31 | | 分子名称: | 1,2-ETHANEDIOL, Apoptosis regulator BAX, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Miller, M.S, Cowan, A.D, Colman, P.M, Czabotar, P.E. | | 登録日 | 2023-05-03 | | 公開日 | 2023-12-27 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Sequence differences between BAX and BAK core domains manifest as differences in their interactions with lipids.
Febs J., 291, 2024
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8SPF
 | | Crystal structure of Bax core domain BH3-groove dimer - hexameric fraction with 2-stearoyl lysoPC | | 分子名称: | 1,2-ETHANEDIOL, Apoptosis regulator BAX, DODECANE, ... | | 著者 | Cowan, A.D, Miller, M.S, Czabotar, P.E, Colman, P.M. | | 登録日 | 2023-05-03 | | 公開日 | 2023-12-27 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Sequence differences between BAX and BAK core domains manifest as differences in their interactions with lipids.
Febs J., 291, 2024
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8SM5
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8IVB
 | | K113-Ubiquitinated BAK | | 分子名称: | Bcl-2 homologous antagonist/killer, Ubiquitin | | 著者 | Dong, X, Cheng, P, Hou, Y.Z, Chen, Y.K, Liu, Z. | | 登録日 | 2023-03-26 | | 公開日 | 2024-01-31 | | 最終更新日 | 2024-10-16 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Parkin-mediated ubiquitination inhibits BAK apoptotic activity by blocking its canonical hydrophobic groove.
Commun Biol, 6, 2023
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