7O2V
 
 | | AURORA KINASE A IN COMPLEX WITH THE AUR-A/PDK1 INHIBITOR VI8 | | Descriptor: | 1-[[3,4-bis(fluoranyl)phenyl]methyl]-~{N}-[(1~{R})-2-[[(3~{E})-3-(1~{H}-imidazol-5-ylmethylidene)-2-oxidanylidene-1~{H}-indol-5-yl]amino]-2-oxidanylidene-1-phenyl-ethyl]-6-methyl-2-oxidanylidene-pyridine-3-carboxamide, Aurora kinase A | | Authors: | Garau, G. | | Deposit date: | 2021-03-31 | | Release date: | 2021-10-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Development of potent dual PDK1/AurA kinase inhibitors for cancer therapy: Lead-optimization, structural insights, and ADME-Tox profile.
Eur.J.Med.Chem., 226, 2021
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7F8G
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7F8H
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7FEE
 | | Crystal structure of the allosteric modulator ZCZ011 binding to CP55940-bound cannabinoid receptor 1 | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol, 6-methyl-3-[(1S)-2-nitro-1-thiophen-2-yl-ethyl]-2-phenyl-1H-indole, ... | | Authors: | Wang, X, Zhao, C, Shao, Z. | | Deposit date: | 2021-07-19 | | Release date: | 2022-06-15 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Molecular mechanism of allosteric modulation for the cannabinoid receptor CB1.
Nat.Chem.Biol., 18, 2022
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7B3E
 | | Crystal structure of myricetin covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 | | Descriptor: | 1,2-ETHANEDIOL, 3,5,7-TRIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-ONE, CHLORIDE ION, ... | | Authors: | Costanzi, E, Demitri, N, Giabbai, B, Storici, P. | | Deposit date: | 2020-11-30 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Identification of Inhibitors of SARS-CoV-2 3CL-Pro Enzymatic Activity Using a Small Molecule in Vitro Repurposing Screen.
Acs Pharmacol Transl Sci, 4, 2021
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1OOE
 | | Structural Genomics of Caenorhabditis elegans : Dihydropteridine reductase | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Dihydropteridine reductase | | Authors: | Symersky, J, Li, S, Nagy, L, Qiu, S, Lin, G, Tsao, J, Luo, D, Carson, M, DeLucas, L, Luo, M, Southeast Collaboratory for Structural Genomics (SECSG) | | Deposit date: | 2003-03-03 | | Release date: | 2003-03-18 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structural genomics of Caenorhabditis elegans: structure of dihydropteridine reductase.
Proteins, 53, 2003
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1PGV
 | | Structural Genomics of Caenorhabditis elegans: tropomodulin C-terminal domain | | Descriptor: | tropomodulin TMD-1 | | Authors: | Symersky, J, Lu, S, Li, S, Chen, L, Meehan, E, Luo, M, Qiu, S, Bunzel, R.J, Luo, D, Arabashi, A, Nagy, L.A, Lin, G, Luan, W.C.-H, Carson, M, Gray, R, Huang, W, Southeast Collaboratory for Structural Genomics (SECSG) | | Deposit date: | 2003-05-28 | | Release date: | 2003-06-10 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural genomics of Caenorhabditis elegans: crystal structure of the tropomodulin C-terminal domain
Proteins, 56, 2004
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7ZH7
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6GRZ
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8P89
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8P88
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6YL4
 | | Soluble epoxide hydrolase in complex with 3-((R)-3-(1-hydroxyureido)but-1-yn-1-yl)-N-((S)-3-phenyl-3-(4-trifluoromethoxy)phenyl)propyl)benzamide | | Descriptor: | 3-[(3~{R})-3-[aminocarbonyl(oxidanyl)amino]but-1-ynyl]-~{N}-[(3~{S})-3-phenyl-3-[4-(trifluoromethyloxy)phenyl]propyl]benzamide, Bifunctional epoxide hydrolase 2 | | Authors: | Kramer, J.S, Pogoryelov, D, Hiesinger, K, Proschak, E. | | Deposit date: | 2020-04-06 | | Release date: | 2020-10-21 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.001 Å) | | Cite: | Design, Synthesis, and Structure-Activity Relationship Studies of Dual Inhibitors of Soluble Epoxide Hydrolase and 5-Lipoxygenase.
J.Med.Chem., 63, 2020
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4UZD
 | | SAR156497 an exquisitely selective inhibitor of Aurora kinases | | Descriptor: | AURORA KINASE A, ethyl (9S)-9-[3-(1H-benzimidazol-2-yloxy)phenyl]-8-oxo-4,5,6,7,8,9-hexahydro-2H-pyrrolo[3,4-b]quinoline-3-carboxylate | | Authors: | Pouzieux, S, Delarbre, L, Crenne, J.Y. | | Deposit date: | 2014-09-05 | | Release date: | 2014-11-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Sar156497 an Exquisitely Selective Inhibitor of Aurora Kinases.
J.Med.Chem., 58, 2015
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4UZH
 | | SAR156497 an exquisitely selective inhibitor of Aurora kinases | | Descriptor: | (4S)-4-(2-fluorophenyl)-2,4,6,7,8,9-hexahydro-5H-pyrazolo[3,4-b][1,7]naphthyridin-5-one, AURORA 2 KINASE DOMAIN | | Authors: | Pouzieux, S, Maignan, S, Crenne, J.Y. | | Deposit date: | 2014-09-05 | | Release date: | 2014-11-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Sar156497 an Exquisitely Selective Inhibitor of Aurora Kinases.
J.Med.Chem., 58, 2015
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6ZO1
 | | 1.61 A resolution 3,5-dimethylcatechol (3,5-dimethylbenzene-1,2-diol) inhibited Sporosarcina pasteurii urease | | Descriptor: | 1,2-ETHANEDIOL, HYDROXIDE ION, NICKEL (II) ION, ... | | Authors: | Mazzei, L, Cianci, M, Musiani, F, Ciurli, S. | | Deposit date: | 2020-07-07 | | Release date: | 2020-12-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Inhibition of Urease, a Ni-Enzyme: The Reactivity of a Key Thiol With Mono- and Di-Substituted Catechols Elucidated by Kinetic, Structural, and Theoretical Studies.
Angew.Chem.Int.Ed.Engl., 60, 2021
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6ZNZ
 | | 1.89 A resolution 4-methylcatechol (4-methylbenzene-1,2-diol) inhibited Sporosarcina pasteurii urease | | Descriptor: | 1,2-ETHANEDIOL, HYDROXIDE ION, NICKEL (II) ION, ... | | Authors: | Mazzei, L, Cianci, M, Musiani, F, Ciurli, S. | | Deposit date: | 2020-07-07 | | Release date: | 2020-12-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Inhibition of Urease, a Ni-Enzyme: The Reactivity of a Key Thiol With Mono- and Di-Substituted Catechols Elucidated by Kinetic, Structural, and Theoretical Studies.
Angew.Chem.Int.Ed.Engl., 60, 2021
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6ZO3
 | | 1.55 A resolution 3,6-dimethylcatechol (3,6-dimethylbenzene-1,2-diol) inhibited Sporosarcina pasteurii urease | | Descriptor: | 1,2-ETHANEDIOL, HYDROXIDE ION, NICKEL (II) ION, ... | | Authors: | Mazzei, L, Cianci, M, Musiani, F, Ciurli, S. | | Deposit date: | 2020-07-07 | | Release date: | 2020-12-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Inhibition of Urease, a Ni-Enzyme: The Reactivity of a Key Thiol With Mono- and Di-Substituted Catechols Elucidated by Kinetic, Structural, and Theoretical Studies.
Angew.Chem.Int.Ed.Engl., 60, 2021
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8QJR
 | | BRG1 bromodomain in complex with VBC via compound 17 | | Descriptor: | (2S,4R)-1-[(2R)-2-[3-[2-[4-[3-[4-[(1R,5S)-3-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridin-2-yl]oxycyclobutyl]oxypiperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide, CHLORIDE ION, Elongin-B, ... | | Authors: | Kerry, P.S, Hole, A.J, Perez-Dorado, J.I. | | Deposit date: | 2023-09-13 | | Release date: | 2024-01-17 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3.17 Å) | | Cite: | PROTACs Targeting BRM (SMARCA2) Afford Selective In Vivo Degradation over BRG1 (SMARCA4) and Are Active in BRG1 Mutant Xenograft Tumor Models.
J.Med.Chem., 67, 2024
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6ZO0
 | | 2.23 A resolution 3,4-dimethylcatechol (3,4-dimethylbenzene-1,2-diol) inhibited Sporosarcina pasteurii urease | | Descriptor: | 1,2-ETHANEDIOL, HYDROXIDE ION, NICKEL (II) ION, ... | | Authors: | Mazzei, L, Cianci, M, Musiani, F, Ciurli, S. | | Deposit date: | 2020-07-07 | | Release date: | 2020-12-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Inhibition of Urease, a Ni-Enzyme: The Reactivity of a Key Thiol With Mono- and Di-Substituted Catechols Elucidated by Kinetic, Structural, and Theoretical Studies.
Angew.Chem.Int.Ed.Engl., 60, 2021
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6ZNY
 | | 1.50 A resolution 3-methylcatechol (3-methylbenzene-1,2-diol) inhibited Sporosarcina pasteurii urease | | Descriptor: | 1,2-ETHANEDIOL, HYDROXIDE ION, NICKEL (II) ION, ... | | Authors: | Mazzei, L, Cianci, M, Musiani, F, Ciurli, S. | | Deposit date: | 2020-07-07 | | Release date: | 2020-12-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Inhibition of Urease, a Ni-Enzyme: The Reactivity of a Key Thiol With Mono- and Di-Substituted Catechols Elucidated by Kinetic, Structural, and Theoretical Studies.
Angew.Chem.Int.Ed.Engl., 60, 2021
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6ZO2
 | | 1.65 A resolution 4,5-dimethylcatechol (4,5-dimethylbenzene-1,2-diol) inhibited Sporosarcina pasteurii urease | | Descriptor: | 1,2-ETHANEDIOL, HYDROXIDE ION, NICKEL (II) ION, ... | | Authors: | Mazzei, L, Cianci, M, Musiani, F, Ciurli, S. | | Deposit date: | 2020-07-07 | | Release date: | 2020-12-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Inhibition of Urease, a Ni-Enzyme: The Reactivity of a Key Thiol With Mono- and Di-Substituted Catechols Elucidated by Kinetic, Structural, and Theoretical Studies.
Angew.Chem.Int.Ed.Engl., 60, 2021
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8QJS
 | | VHL/Elongin B/Elongin C complex with compound 155 | | Descriptor: | (2S,4R)-1-[(2R)-2-[3-[2-(2-methoxyethoxy)ethoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | Authors: | Kerry, P.S, Hole, A.J, Perez-Dorado, J.I. | | Deposit date: | 2023-09-13 | | Release date: | 2024-01-17 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3.191 Å) | | Cite: | PROTACs Targeting BRM (SMARCA2) Afford Selective In Vivo Degradation over BRG1 (SMARCA4) and Are Active in BRG1 Mutant Xenograft Tumor Models.
J.Med.Chem., 67, 2024
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8QJT
 | | BRM (SMARCA2) Bromodomain in complex with ligand 10 | | Descriptor: | 2-[6-azanyl-5-[(1R,5S)-8-[2-(2-methoxyethoxy)pyridin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol, CHLORIDE ION, Probable global transcription activator SNF2L2, ... | | Authors: | Kerry, P.S, Hole, A.J, Perez-Dorado, J.I. | | Deposit date: | 2023-09-13 | | Release date: | 2024-01-17 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.568 Å) | | Cite: | PROTACs Targeting BRM (SMARCA2) Afford Selective In Vivo Degradation over BRG1 (SMARCA4) and Are Active in BRG1 Mutant Xenograft Tumor Models.
J.Med.Chem., 67, 2024
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6O8D
 | | Anti-CD28xCD3 CODV Fab bound to CD28 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Anti-CD28xCD3 CODV Fab Heavy chain, ... | | Authors: | Lord, D.M, Wei, R.R. | | Deposit date: | 2019-03-09 | | Release date: | 2019-11-20 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.547 Å) | | Cite: | Trispecific antibodies enhance the therapeutic efficacy of tumor-directed T cells through T cell receptor co-stimulation
To Be Published
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6O89
 | | Anti-CD28xCD3 CODV Fab | | Descriptor: | Anti-CD28xCD3 CODV-Fab Heavy chain, Anti-CD28xCD3 CODV-Fab Light chain | | Authors: | Lord, D.M, Wei, R.R. | | Deposit date: | 2019-03-09 | | Release date: | 2019-11-20 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Trispecific antibodies enhance the therapeutic efficacy of tumor-directed T cells through T cell receptor co-stimulation
Nat Cancer, 1, 2020
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