7TZJ
 
 | | SARS CoV-2 PLpro in complex with inhibitor 3k | | Descriptor: | DIMETHYL SULFOXIDE, N-[(3-fluorophenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide, Papain-like protease, ... | | Authors: | Calleja, D.J, Klemm, T, Lechtenberg, B.C, Kuchel, N.W, Lessene, G, Komander, D. | | Deposit date: | 2022-02-15 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Insights Into Drug Repurposing, as Well as Specificity and Compound Properties of Piperidine-Based SARS-CoV-2 PLpro Inhibitors.
Front Chem, 10, 2022
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6O5Z
 | | Crystal Structure of the human MLKL pseudokinase domain bound to compound 2 | | Descriptor: | 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 | | Authors: | Cowan, A.D, Murphy, J.M, Pierotti, C.L, Lessene, G.L, Czabotar, P.E. | | Deposit date: | 2019-03-04 | | Release date: | 2020-09-16 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.285 Å) | | Cite: | Potent Inhibition of Necroptosis by Simultaneously Targeting Multiple Effectors of the Pathway.
Acs Chem.Biol., 15, 2020
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9CYB
 | | SARS-CoV-2 PLpro in complex with inhibitor WEHI-P1 | | Descriptor: | Papain-like protease, SUCCINIC ACID, [(3R)-1-cyclopentylpiperidin-3-yl](6-methoxynaphthalen-2-yl)methanone | | Authors: | Calleja, D.J, Lechtenberg, B.C, Kuchel, N.W, Devine, S.M, Bader, S.M, Doerflinger, M, Mitchell, J.P, Lessene, G, Komander, D. | | Deposit date: | 2024-08-01 | | Release date: | 2025-04-09 | | Last modified: | 2025-04-16 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | A novel PLpro inhibitor improves outcomes in a pre-clinical model of long COVID.
Nat Commun, 16, 2025
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9CYK
 | | SARS-CoV-2 PLpro in complex with inhibitor WEHI-P24 | | Descriptor: | ACETIC ACID, GLYCEROL, Papain-like protease, ... | | Authors: | Calleja, D.J, Lechtenberg, B.C, Kuchel, N.W, Devine, S.M, Bader, S.M, Doerflinger, M, Mitchell, J.P, Lessene, G, Komander, D. | | Deposit date: | 2024-08-02 | | Release date: | 2025-04-09 | | Last modified: | 2025-04-16 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | A novel PLpro inhibitor improves outcomes in a pre-clinical model of long COVID.
Nat Commun, 16, 2025
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9CYD
 | | SARS-CoV-2 PLpro in complex with inhibitor WEHI-P4 | | Descriptor: | (1S,4s)-4-{(3R)-3-[(E)-(methoxyimino)(6-methoxynaphthalen-2-yl)methyl]piperidin-1-yl}cyclohexan-1-ol, CHLORIDE ION, Papain-like protease, ... | | Authors: | Calleja, D.J, Lechtenberg, B.C, Kuchel, N.W, Devine, S.M, Bader, S.M, Doerflinger, M, Mitchell, J.P, Lessene, G, Komander, D. | | Deposit date: | 2024-08-02 | | Release date: | 2025-04-09 | | Last modified: | 2025-04-16 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | A novel PLpro inhibitor improves outcomes in a pre-clinical model of long COVID.
Nat Commun, 16, 2025
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9CYC
 | | SARS-CoV-2 PLpro in complex with inhibitor WEHI-P2 | | Descriptor: | (E)-1-[(3R)-1-cyclopentylpiperidin-3-yl]-N-methoxy-1-(6-methoxynaphthalen-2-yl)methanimine, ACETIC ACID, GLYCEROL, ... | | Authors: | Calleja, D.J, Lechtenberg, B.C, Kuchel, N.W, Devine, S.M, Bader, S.M, Doerflinger, M, Mitchel, J.P, Lessene, G, Komander, D. | | Deposit date: | 2024-08-01 | | Release date: | 2025-04-09 | | Last modified: | 2025-04-16 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | A novel PLpro inhibitor improves outcomes in a pre-clinical model of long COVID.
Nat Commun, 16, 2025
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3IO8
 | | BimL12F in complex with Bcl-xL | | Descriptor: | Bcl-2-like protein 1, Bcl-2-like protein 11, ZINC ION | | Authors: | Colman, P.M, Lee, E.F, Fairlie, W.D, Smith, B.J, Czabotar, P.E, Yang, H, Sleebs, B.E, Lessene, G. | | Deposit date: | 2009-08-14 | | Release date: | 2009-09-01 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Conformational changes in Bcl-2 pro-survival proteins determine their capacity to bind ligands.
J.Biol.Chem., 284, 2009
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3IO9
 | | BimL12Y in complex with Mcl-1 | | Descriptor: | Bcl-2-like protein 11, Induced myeloid leukemia cell differentiation protein Mcl-1, ZINC ION | | Authors: | Czabotar, P.E, Lee, E.F, Yang, H, Sleebs, B.E, Lessene, G, Colman, P.M, Smith, B.J, Fairlie, W.D. | | Deposit date: | 2009-08-14 | | Release date: | 2009-09-01 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Conformational changes in Bcl-2 pro-survival proteins determine their capacity to bind ligands.
J.Biol.Chem., 284, 2009
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5VX0
 | | Bak in complex with Bim-h3Glg | | Descriptor: | 1,2-ETHANEDIOL, Bcl-2 homologous antagonist/killer, Bcl-2-like protein 11, ... | | Authors: | Brouwer, J.M, Lan, P, Lessene, G, Colman, P.M, Czabotar, P.E. | | Deposit date: | 2017-05-23 | | Release date: | 2017-11-15 | | Last modified: | 2025-04-02 | | Method: | X-RAY DIFFRACTION (1.599 Å) | | Cite: | Conversion of Bim-BH3 from Activator to Inhibitor of Bak through Structure-Based Design.
Mol. Cell, 68, 2017
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5VWX
 | | Bak core latch dimer in complex with Bim-h0-h3Glt | | Descriptor: | 1,2-ETHANEDIOL, Bcl-2 homologous antagonist/killer, Bcl-2-like protein 11 | | Authors: | Brouwer, J.M, Lan, P, Lessene, G, Colman, P.M, Czabotar, P.E. | | Deposit date: | 2017-05-23 | | Release date: | 2017-11-15 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.489 Å) | | Cite: | Conversion of Bim-BH3 from Activator to Inhibitor of Bak through Structure-Based Design.
Mol. Cell, 68, 2017
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6UVF
 | | 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 | | Descriptor: | (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, ... | | Authors: | Roy, M.J, Lessene, G, Czabotar, P.E. | | Deposit date: | 2019-11-02 | | Release date: | 2021-05-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Structure-Guided Development of Potent Benzoylurea Inhibitors of BCL-X L and BCL-2.
J.Med.Chem., 64, 2021
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6UVG
 | | 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 | | Descriptor: | (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, ... | | Authors: | Roy, M.J, Lessene, G, Czabotar, P.E. | | Deposit date: | 2019-11-02 | | Release date: | 2021-05-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Guided Development of Potent Benzoylurea Inhibitors of BCL-X L and BCL-2.
J.Med.Chem., 64, 2021
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3ZLN
 | | Crystal structure of BCL-XL in complex with inhibitor (Compound 3) | | Descriptor: | 1,2-ETHANEDIOL, 6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-carboxylic acid, BCL-2-LIKE PROTEIN 1, ... | | Authors: | Czabotar, P.E, Lessene, G.L, Smith, B.J, Colman, P.M. | | Deposit date: | 2013-02-04 | | Release date: | 2013-04-24 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.288 Å) | | Cite: | Structure-Guided Design of a Selective Bcl-Xl Inhibitor
Nat.Chem.Biol., 9, 2013
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3ZLO
 | | Crystal structure of BCL-XL in complex with inhibitor (Compound 6) | | Descriptor: | 2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-5-(4-phenylbutyl)-1,3-thiazole-4-carboxylic acid, BCL-2-LIKE PROTEIN 1 | | Authors: | Czabotar, P.E, Lessene, G.L, Smith, B.J, Colman, P.M. | | Deposit date: | 2013-02-04 | | Release date: | 2013-04-24 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.601 Å) | | Cite: | Structure-Guided Design of a Selective Bcl-Xl Inhibitor
Nat.Chem.Biol., 9, 2013
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3ZK6
 | | Crystal structure of Bcl-xL in complex with inhibitor (Compound 2). | | Descriptor: | BCL-2-LIKE PROTEIN 1, N-(3-(5-(1-(2-(benzo[d]thiazol-2-yl)hydrazono)ethyl)furan-2-yl)phenylsulfonyl)-6-phenylhexanamide | | Authors: | Czabotar, P.E, Lessene, G.L, Smith, B.J, Colman, P.M. | | Deposit date: | 2013-01-22 | | Release date: | 2013-04-24 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Structure-Guided Design of a Selective Bcl-Xl Inhibitor
Nat.Chem.Biol., 9, 2013
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3ZLR
 | | Crystal structure of BCL-XL in complex with inhibitor (WEHI-539) | | Descriptor: | 1,2-ETHANEDIOL, 5-[3-[4-(aminomethyl)phenoxy]propyl]-2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-1,3-thiazole-4-carboxylic acid, BCL-2-LIKE PROTEIN 1, ... | | Authors: | Czabotar, P.E, Lessene, G.L, Smith, B.J, Colman, P.M. | | Deposit date: | 2013-02-04 | | Release date: | 2013-04-24 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.026 Å) | | Cite: | Structure-Guided Design of a Selective Bcl-Xl Inhibitor
Nat.Chem.Biol., 9, 2013
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4C5D
 | | Crystal structure of Bcl-xL in complex with benzoylurea compound (42) | | Descriptor: | (R)-3-(4-BROMOBENZYLTHIO)-2-(3-(3-((2,4-DIFLUOROPHENYL)ETHYNYL)BENZOYL)-3-PROPYLUREIDO)PROPANOIC ACID, 1,2-ETHANEDIOL, BCL-2-LIKE PROTEIN 1, ... | | Authors: | Roy, M.J, Brady, R.M, Lessene, G, Colman, P.M, Czabotar, P.E. | | Deposit date: | 2013-09-11 | | Release date: | 2014-02-05 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | De-Novo Designed Library of Benzoylureas as Inhibitors of Bcl-Xl: Synthesis, Structural and Biochemical Characterization.
J.Med.Chem., 57, 2014
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6UVC
 | | 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 | | Descriptor: | (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, ... | | Authors: | Roy, M.J, Birkinshaw, R, Lessene, G, Czabotar, P.E. | | Deposit date: | 2019-11-02 | | Release date: | 2021-05-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-Guided Development of Potent Benzoylurea Inhibitors of BCL-X L and BCL-2.
J.Med.Chem., 64, 2021
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6UVE
 | | 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 | | Descriptor: | (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 | | Authors: | Roy, M.J, Lessene, G, Czabotar, P.E. | | Deposit date: | 2019-11-02 | | Release date: | 2021-05-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.87 Å) | | Cite: | Structure-Guided Development of Potent Benzoylurea Inhibitors of BCL-X L and BCL-2.
J.Med.Chem., 64, 2021
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6UVD
 | | Crystal structure of BCL-XL bound to compound 2: (2R)-3-(Benzylsulfanyl)-2-({[(4-methylphenyl)methyl] [(4 phenylphenyl)carbonyl] carbamoyl}amino) propanoic acid | | Descriptor: | (2R)-3-(Benzylsulfanyl)-2-({[(4-methylphenyl)methyl] [(4 phenylphenyl)carbonyl] carbamoyl}amino) propanoic acid, 1,2-ETHANEDIOL, Bcl-2-like protein 1, ... | | Authors: | Roy, M.J, Birkinshaw, R, Lessene, G, Czabotar, P.E. | | Deposit date: | 2019-11-02 | | Release date: | 2021-05-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structure-Guided Development of Potent Benzoylurea Inhibitors of BCL-X L and BCL-2.
J.Med.Chem., 64, 2021
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6UVH
 | | 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 | | Descriptor: | (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, ... | | Authors: | Roy, M.J, Lessene, G, Czabotar, P.E. | | Deposit date: | 2019-11-02 | | Release date: | 2021-05-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Structure-Guided Development of Potent Benzoylurea Inhibitors of BCL-X L and BCL-2.
J.Med.Chem., 64, 2021
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4C52
 | | Crystal structure of Bcl-xL in complex with benzoylurea compound (39b) | | Descriptor: | (R)-2-(3-(3-((2,4-DIFLUOROPENYL)ETHYNYL)BENZOYL)-3-PROPYLUREIDO)-3-(ISOBUTYLTHIO) PROPANOIC ACID, 1,2-ETHANEDIOL, BCL-2-LIKE PROTEIN 1, ... | | Authors: | Roy, M.J, Brady, R.M, Lessene, G, Colman, P.M, Czabotar, P.E. | | Deposit date: | 2013-09-10 | | Release date: | 2014-02-05 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.049 Å) | | Cite: | De-Novo Designed Library of Benzoylureas as Inhibitors of Bcl-Xl: Synthesis, Structural and Biochemical Characterization.
J.Med.Chem., 57, 2014
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