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7TZJ
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BU of 7tzj by Molmil
SARS CoV-2 PLpro in complex with inhibitor 3k
分子名称: DIMETHYL SULFOXIDE, N-[(3-fluorophenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide, Papain-like protease, ...
著者Calleja, D.J, Klemm, T, Lechtenberg, B.C, Kuchel, N.W, Lessene, G, Komander, D.
登録日2022-02-15
公開日2022-03-02
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.66 Å)
主引用文献Insights Into Drug Repurposing, as Well as Specificity and Compound Properties of Piperidine-Based SARS-CoV-2 PLpro Inhibitors.
Front Chem, 10, 2022
4C5D
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BU of 4c5d by Molmil
Crystal structure of Bcl-xL in complex with benzoylurea compound (42)
分子名称: (R)-3-(4-BROMOBENZYLTHIO)-2-(3-(3-((2,4-DIFLUOROPHENYL)ETHYNYL)BENZOYL)-3-PROPYLUREIDO)PROPANOIC ACID, 1,2-ETHANEDIOL, BCL-2-LIKE PROTEIN 1, ...
著者Roy, M.J, Brady, R.M, Lessene, G, Colman, P.M, Czabotar, P.E.
登録日2013-09-11
公開日2014-02-05
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献De-Novo Designed Library of Benzoylureas as Inhibitors of Bcl-Xl: Synthesis, Structural and Biochemical Characterization.
J.Med.Chem., 57, 2014
4C52
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BU of 4c52 by Molmil
Crystal structure of Bcl-xL in complex with benzoylurea compound (39b)
分子名称: (R)-2-(3-(3-((2,4-DIFLUOROPENYL)ETHYNYL)BENZOYL)-3-PROPYLUREIDO)-3-(ISOBUTYLTHIO) PROPANOIC ACID, 1,2-ETHANEDIOL, BCL-2-LIKE PROTEIN 1, ...
著者Roy, M.J, Brady, R.M, Lessene, G, Colman, P.M, Czabotar, P.E.
登録日2013-09-10
公開日2014-02-05
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.049 Å)
主引用文献De-Novo Designed Library of Benzoylureas as Inhibitors of Bcl-Xl: Synthesis, Structural and Biochemical Characterization.
J.Med.Chem., 57, 2014
3IO8
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BU of 3io8 by Molmil
BimL12F in complex with Bcl-xL
分子名称: Bcl-2-like protein 1, Bcl-2-like protein 11, ZINC ION
著者Colman, P.M, Lee, E.F, Fairlie, W.D, Smith, B.J, Czabotar, P.E, Yang, H, Sleebs, B.E, Lessene, G.
登録日2009-08-14
公開日2009-09-01
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Conformational changes in Bcl-2 pro-survival proteins determine their capacity to bind ligands.
J.Biol.Chem., 284, 2009
3IO9
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BU of 3io9 by Molmil
BimL12Y in complex with Mcl-1
分子名称: Bcl-2-like protein 11, Induced myeloid leukemia cell differentiation protein Mcl-1, ZINC ION
著者Czabotar, P.E, Lee, E.F, Yang, H, Sleebs, B.E, Lessene, G, Colman, P.M, Smith, B.J, Fairlie, W.D.
登録日2009-08-14
公開日2009-09-01
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Conformational changes in Bcl-2 pro-survival proteins determine their capacity to bind ligands.
J.Biol.Chem., 284, 2009
5VX0
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BU of 5vx0 by Molmil
Bak in complex with Bim-h3Glg
分子名称: 1,2-ETHANEDIOL, Bcl-2 homologous antagonist/killer, Bcl-2-like protein 11, ...
著者Brouwer, J.M, Lan, P, Lessene, G, Colman, P.M, Czabotar, P.E.
登録日2017-05-23
公開日2017-11-15
最終更新日2020-01-08
実験手法X-RAY DIFFRACTION (1.599 Å)
主引用文献Conversion of Bim-BH3 from Activator to Inhibitor of Bak through Structure-Based Design.
Mol. Cell, 68, 2017
5VWX
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BU of 5vwx by Molmil
Bak core latch dimer in complex with Bim-h0-h3Glt
分子名称: 1,2-ETHANEDIOL, Bcl-2 homologous antagonist/killer, Bcl-2-like protein 11
著者Brouwer, J.M, Lan, P, Lessene, G, Colman, P.M, Czabotar, P.E.
登録日2017-05-23
公開日2017-11-15
最終更新日2020-01-08
実験手法X-RAY DIFFRACTION (2.489 Å)
主引用文献Conversion of Bim-BH3 from Activator to Inhibitor of Bak through Structure-Based Design.
Mol. Cell, 68, 2017
6UVC
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BU of 6uvc by Molmil
Crystal structure of BCL-XL bound to compound 8: (R)-3-(Benzylthio)-2-(3-(2-((4'-chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid
分子名称: (R)-3-(Benzylthio)-2-(3-(2-((4'-chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid, 1,2-ETHANEDIOL, Bcl-2-like protein 1, ...
著者Roy, M.J, Birkinshaw, R, Lessene, G, Czabotar, P.E.
登録日2019-11-02
公開日2021-05-05
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structure-Guided Development of Potent Benzoylurea Inhibitors of BCL-X L and BCL-2.
J.Med.Chem., 64, 2021
6UVE
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BU of 6uve by Molmil
Crystal structure of BCL-XL bound to compound 7: (R)-3-(Benzylthio)-2-(3-(4-chloro-[1,1':2',1'':3'',1'''-quaterphenyl]-4'''-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid
分子名称: (R)-3-(Benzylthio)-2-(3-(4-chloro-[1,1':2',1'':3'',1'''-quaterphenyl]-4'''-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid, 1,2-ETHANEDIOL, Bcl-2-like protein 1
著者Roy, M.J, Lessene, G, Czabotar, P.E.
登録日2019-11-02
公開日2021-05-05
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.87 Å)
主引用文献Structure-Guided Development of Potent Benzoylurea Inhibitors of BCL-X L and BCL-2.
J.Med.Chem., 64, 2021
6UVD
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BU of 6uvd by Molmil
Crystal structure of BCL-XL bound to compound 2: (2R)-3-(Benzylsulfanyl)-2-({[(4-methylphenyl)methyl] [(4 phenylphenyl)carbonyl] carbamoyl}amino) propanoic acid
分子名称: (2R)-3-(Benzylsulfanyl)-2-({[(4-methylphenyl)methyl] [(4 phenylphenyl)carbonyl] carbamoyl}amino) propanoic acid, 1,2-ETHANEDIOL, Bcl-2-like protein 1, ...
著者Roy, M.J, Birkinshaw, R, Lessene, G, Czabotar, P.E.
登録日2019-11-02
公開日2021-05-05
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Structure-Guided Development of Potent Benzoylurea Inhibitors of BCL-X L and BCL-2.
J.Med.Chem., 64, 2021
6UVH
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BU of 6uvh by Molmil
Crystal structure of BCL-XL bound to compound 15: (R)-2-(3-(2-((4'-Chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid
分子名称: (R)-2-(3-(2-((4'-Chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid, 1,2-ETHANEDIOL, Bcl-2-like protein 1, ...
著者Roy, M.J, Lessene, G, Czabotar, P.E.
登録日2019-11-02
公開日2021-05-05
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.19 Å)
主引用文献Structure-Guided Development of Potent Benzoylurea Inhibitors of BCL-X L and BCL-2.
J.Med.Chem., 64, 2021
6UVF
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BU of 6uvf by Molmil
Crystal structure of BCL-XL bound to compound 12: (R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid
分子名称: (R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid, 1,2-ETHANEDIOL, Bcl-2-like protein 1, ...
著者Roy, M.J, Lessene, G, Czabotar, P.E.
登録日2019-11-02
公開日2021-05-05
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.24 Å)
主引用文献Structure-Guided Development of Potent Benzoylurea Inhibitors of BCL-X L and BCL-2.
J.Med.Chem., 64, 2021
6UVG
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BU of 6uvg by Molmil
Crystal structure of BCL-XL bound to compound 13: (R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-(((3R,5R,7R)-adamantan-1-ylmethyl)sulfonyl)propanoic acid
分子名称: (R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-(((3R,5R,7R)-adamantan-1-ylmethyl)sulfonyl)propanoic acid, 1,2-ETHANEDIOL, Bcl-2-like protein 1, ...
著者Roy, M.J, Lessene, G, Czabotar, P.E.
登録日2019-11-02
公開日2021-05-05
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structure-Guided Development of Potent Benzoylurea Inhibitors of BCL-X L and BCL-2.
J.Med.Chem., 64, 2021
6MCY
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BU of 6mcy by Molmil
Crystal structure of mouse Bak
分子名称: 1,2-ETHANEDIOL, Bcl-2 homologous antagonist/killer, FORMIC ACID
著者Brouwer, J.M, Czabotar, P.E, Colman, P.M.
登録日2018-09-03
公開日2019-09-11
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.748 Å)
主引用文献A small molecule interacts with VDAC2 to block mouse BAK-driven apoptosis.
Nat.Chem.Biol., 15, 2019
4TUH
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BU of 4tuh by Molmil
Bcl-xL in complex with inhibitor (Compound 10)
分子名称: 1,2-ETHANEDIOL, 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl]-5-{3-[4-(1H-pyrazolo[3,4-d]pyrimidin-1-yl)phenoxy]propyl}-1,3-thiazole-4-carboxylic acid, ACETATE ION, ...
著者Czabotar, P.E, Lessense, G, Smith, B.J, Colman, P.M.
登録日2014-06-24
公開日2014-10-15
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structure-Guided Rescaffolding of Selective Antagonists of BCL-XL.
Acs Med.Chem.Lett., 5, 2014
5VWV
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BU of 5vwv by Molmil
Bak core latch dimer in complex with Bim-BH3 - Cubic
分子名称: 1,2-ETHANEDIOL, Bcl-2 homologous antagonist/killer, Bcl-2-like protein 11, ...
著者Brouwer, J.M, Colman, P.M, Czabotar, P.E.
登録日2017-05-23
公開日2017-11-15
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.897 Å)
主引用文献Conversion of Bim-BH3 from Activator to Inhibitor of Bak through Structure-Based Design.
Mol. Cell, 68, 2017
5VX2
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BU of 5vx2 by Molmil
Mcl-1 in complex with Bim-h3Pc-RT
分子名称: 1,2-ETHANEDIOL, Bcl-2-like protein 11, Induced myeloid leukemia cell differentiation protein Mcl-1 homolog,Induced myeloid leukemia cell differentiation protein Mcl-1 chimera
著者Cowan, A.D, Brouwer, J.M, Colman, P.M, Czabotar, P.E.
登録日2017-05-23
公開日2017-11-15
最終更新日2020-01-08
実験手法X-RAY DIFFRACTION (1.851 Å)
主引用文献Conversion of Bim-BH3 from Activator to Inhibitor of Bak through Structure-Based Design.
Mol. Cell, 68, 2017
5JSN
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BU of 5jsn by Molmil
Bcl2-inhibitor complex
分子名称: Apoptosis regulator Bcl-2, Bcl2 inhibitor
著者Shen, B.W, Stoddard, B.L.
登録日2016-05-09
公開日2016-11-16
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Computationally designed high specificity inhibitors delineate the roles of BCL2 family proteins in cancer.
Elife, 5, 2016
8VEC
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BU of 8vec by Molmil
Deep Mutational Scanning of SARS-CoV-2 PLpro
分子名称: Papain-like protease nsp3, ZINC ION
著者Wu, X, Nguyen, J.V, Call, M.E, Call, M.J.
登録日2023-12-18
公開日2024-03-20
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Mutational Profiling of SARS-CoV-2 PLpro in human cells reveals requirements for function, structure, and drug escape
Biorxiv, 2024
5LOF
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BU of 5lof by Molmil
Crystal structure of the MBP-MCL1 complex with highly selective and potent inhibitor of MCL1
分子名称: (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluoranylfuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-[2,2,2-tris(fluoranyl)ethyl]pyrazol-3-yl]methoxy]phenyl]propanoic acid, Maltose-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose
著者Dokurno, P, Kotschy, A, Szlavik, Z, Murray, J, Davidson, J, Csekei, M, Paczal, A, Szabo, Z, Sipos, S, Radics, G, Proszenyak, A, Balint, B, Ondi, L, Blasko, G, Robertson, A, Surgenor, A, Chen, I, Matassova, N, Smith, J, Pedder, C, Graham, C, Geneste, O.
登録日2016-08-09
公開日2016-10-26
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献The MCL1 inhibitor S63845 is tolerable and effective in diverse cancer models.
Nature, 538, 2016
6XA9
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BU of 6xa9 by Molmil
SARS CoV-2 PLpro in complex with ISG15 C-terminal domain propargylamide
分子名称: GLYCEROL, ISG15 CTD-propargylamide, Non-structural protein 3, ...
著者Klemm, T, Calleja, D.J, Richardson, L.W, Lechtenberg, B.C, Komander, D.
登録日2020-06-04
公開日2020-06-17
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Mechanism and inhibition of the papain-like protease, PLpro, of SARS-CoV-2.
Embo J., 39, 2020
6O5Z
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BU of 6o5z by Molmil
Crystal Structure of the human MLKL pseudokinase domain bound to compound 2
分子名称: 1,2-ETHANEDIOL, 1-[2-fluoranyl-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[(3-sulfamoylphenyl)amino]pyrimidin-4-yl]amino]phenyl]urea, Mixed lineage kinase domain-like protein
著者Cowan, A.D, Murphy, J.M, Pierotti, C.L, Lessene, G.L, Czabotar, P.E.
登録日2019-03-04
公開日2020-09-16
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.285 Å)
主引用文献Potent Inhibition of Necroptosis by Simultaneously Targeting Multiple Effectors of the Pathway.
Acs Chem.Biol., 15, 2020
6XAA
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BU of 6xaa by Molmil
SARS CoV-2 PLpro in complex with ubiquitin propargylamide
分子名称: Non-structural protein 3, Ubiquitin-propargylamide, ZINC ION
著者Klemm, T, Calleja, D.J, Richardson, L.W, Lechtenberg, B.C, Komander, D.
登録日2020-06-04
公開日2020-06-17
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Mechanism and inhibition of the papain-like protease, PLpro, of SARS-CoV-2.
Embo J., 39, 2020
4QVX
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BU of 4qvx by Molmil
Discovery of a Potent and Selective BCL-XL Inhibitor That Demonstrates Thrombocytopenia and Inhibits Tumor Growth in Vivo
分子名称: 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl]-5-(3-{4-[3-(dimethylamino)prop-1-yn-1-yl]-2-fluorophenoxy}propyl)-1,3-thiazole-4-carboxylic acid, Bcl-2-like protein 1
著者Park, C.H.
登録日2014-07-16
公開日2015-07-22
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Discovery of a Potent and Selective BCL-XL Inhibitor with in Vivo Activity.
ACS MED.CHEM.LETT., 5, 2014
5JSB
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BU of 5jsb by Molmil
Crystal structure of Mcl1-inhibitor complex
分子名称: Induced myeloid leukemia cell differentiation protein Mcl-1, Mcl-1 inhibitor
著者Shen, B.W, Stoddard, B.L.
登録日2016-05-07
公開日2016-11-16
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.74 Å)
主引用文献Computationally designed high specificity inhibitors delineate the roles of BCL2 family proteins in cancer.
Elife, 5, 2016

 

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