4MPU
 
 | | Human beta-tryptase co-crystal structure with (6S,8R)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-8-hydroxy-6-(1-hydroxycyclobutyl)-5,7-dioxaspiro[3.4]octane-6,8-dicarboxamide | | Descriptor: | (6S,8R)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-8-hydroxy-6-(1-hydroxycyclobutyl)-5,7-dioxaspiro[3.4]octane-6,8-dicarboxamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, SULFATE ION, ... | | Authors: | White, A, Stein, A.J, Suto, R.K. | | Deposit date: | 2013-09-13 | | Release date: | 2015-03-18 | | Last modified: | 2019-09-25 | | Method: | X-RAY DIFFRACTION (1.649 Å) | | Cite: | Target-Directed Self-Assembly of Homodimeric Drugs Against beta-Tryptase.
Acs Med.Chem.Lett., 9, 2018
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7PDQ
 | | Crystal structure of a mutated form of RXRalpha ligand binding domain in complex with LG100268 and a coactivator fragment | | Descriptor: | 6-[1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)CYCLOPROPYL]PYRIDINE-3-CARBOXYLIC ACID, Nuclear receptor coactivator 2, Retinoic acid receptor RXR-alpha | | Authors: | le Maire, A, Bourguet, W, Guee, L. | | Deposit date: | 2021-08-06 | | Release date: | 2022-08-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Design and in vitro characterization of RXR variants as tools to investigate the biological role of endogenous rexinoids.
J.Mol.Endocrinol., 69, 2022
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6YNG
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6YXE
 | | Structure of the Trim69 RING domain | | Descriptor: | E3 ubiquitin-protein ligase TRIM69, ZINC ION | | Authors: | Keown, J.R, Goldstone, D.C. | | Deposit date: | 2020-05-01 | | Release date: | 2020-10-14 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The RING domain of TRIM69 promotes higher-order assembly.
Acta Crystallogr D Struct Biol, 76, 2020
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4MPV
 | | Human beta-tryptase co-crystal structure with (2R,4S)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-4-hydroxy-2-(2-hydroxypropan-2-yl)-5,5-dimethyl-1,3-dioxolane-2,4-dicarboxamide | | Descriptor: | (2R,4S)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-4-hydroxy-2-(2-hydroxypropan-2-yl)-5,5-dimethyl-1,3-dioxolane-2,4-dicarboxamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ... | | Authors: | White, A, Stein, A.J, Suto, R. | | Deposit date: | 2013-09-13 | | Release date: | 2015-03-18 | | Last modified: | 2019-09-25 | | Method: | X-RAY DIFFRACTION (2.305 Å) | | Cite: | Target-Directed Self-Assembly of Homodimeric Drugs Against beta-Tryptase.
Acs Med.Chem.Lett., 9, 2018
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6D8Q
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6D8Y
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6D8R
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6D8U
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6D93
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6D9P
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6D3T
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6D8S
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6EB1
 | | HIV-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-phenylisoquinolin-4-yl]acetic acid | | Descriptor: | (2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-phenylisoquinolin-4-yl]acetic acid, Integrase | | Authors: | Lindenberger, J.J, Kobe, M, Kvaratskhelia, M. | | Deposit date: | 2018-08-03 | | Release date: | 2019-03-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | An Isoquinoline Scaffold as a Novel Class of Allosteric HIV-1 Integrase Inhibitors.
ACS Med Chem Lett, 10, 2019
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6EPT
 | | The ATAD2 bromodomain in complex with compound 12 | | Descriptor: | (2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide, (2~{S})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide, ATPase family AAA domain-containing protein 2, ... | | Authors: | Sledz, P, Caflisch, A. | | Deposit date: | 2017-10-12 | | Release date: | 2018-10-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers.
Acs Med.Chem.Lett., 11, 2020
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6EPJ
 | | The ATAD2 bromodomain in complex with compound 6 | | Descriptor: | (2~{R})-2-azanyl-~{N}-[4-ethanoyl-5-(3-hydroxyphenyl)-1,3-thiazol-2-yl]propanamide, ATPase family AAA domain-containing protein 2, SULFATE ION | | Authors: | Sledz, P, Caflisch, A. | | Deposit date: | 2017-10-11 | | Release date: | 2018-10-31 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.652 Å) | | Cite: | Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers.
Acs Med.Chem.Lett., 11, 2020
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6P8F
 | | Crystal structure of CDK4 in complex with CyclinD1 and P27 | | Descriptor: | Cyclin-dependent kinase 4, Cyclin-dependent kinase inhibitor 1B, G1/S-specific cyclin-D1 | | Authors: | Guiley, K.Z, Stevenson, J.W, Lou, K, Barkovich, K.J, Bunch, K, Tripathi, S.M, Shokat, K.M, Rubin, S.M. | | Deposit date: | 2019-06-07 | | Release date: | 2019-12-25 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | p27 allosterically activates cyclin-dependent kinase 4 and antagonizes palbociclib inhibition.
Science, 366, 2019
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6P8H
 | | Crystal structure of CDK4 in complex with CyclinD1 and P21 | | Descriptor: | Cyclin-dependent kinase 4, Cyclin-dependent kinase inhibitor 1, G1/S-specific cyclin-D1 | | Authors: | Guiley, K.Z, Stevenson, J.W, Lou, K, Barkovich, K.J, Bunch, K, Tripathi, S.M, Shokat, K.M, Rubin, S.M. | | Deposit date: | 2019-06-07 | | Release date: | 2019-12-25 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.19 Å) | | Cite: | p27 allosterically activates cyclin-dependent kinase 4 and antagonizes palbociclib inhibition.
Science, 366, 2019
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6P8G
 | | Crystal structure of CDK4 in complex with CyclinD1 and P27 | | Descriptor: | Cyclin-dependent kinase 4, Cyclin-dependent kinase inhibitor 1B, G1/S-specific cyclin-D1 | | Authors: | Guiley, K.Z, Stevenson, J.W, Lou, K, Barkovich, K.J, Bunch, K, Tripathi, S.M, Shokat, K.M, Rubin, S.M. | | Deposit date: | 2019-06-07 | | Release date: | 2019-12-25 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | p27 allosterically activates cyclin-dependent kinase 4 and antagonizes palbociclib inhibition.
Science, 366, 2019
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6RN6
 | | DPP1 in complex with inhibitor | | Descriptor: | (2~{S},4~{R})-~{N}-[(2~{S})-1-azanyl-3-(4-phenylphenyl)propan-2-yl]-4-oxidanyl-pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Kack, H. | | Deposit date: | 2019-05-08 | | Release date: | 2019-08-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | DPP1 Inhibitors: Exploring the Role of Water in the S2 Pocket of DPP1 with Substituted Pyrrolidines.
Acs Med.Chem.Lett., 10, 2019
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6S15
 | | Pyridine derivative of the natural alkaloid Berberine as Human Telomeric G-quadruplex Binder | | Descriptor: | Berberine, DNA TAGGGTTAGGGT, POTASSIUM ION | | Authors: | Ferraroni, M, Bazzicalupi, C, Gratteri, P, Papi, F. | | Deposit date: | 2019-06-18 | | Release date: | 2020-06-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Pyridine Derivative of the Natural Alkaloid Berberine as Human Telomeric G4-DNA Binder: A Solution and Solid-State Study.
Acs Med.Chem.Lett., 11, 2020
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7S1N
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7RUN
 | | Crystal structure of phosphorylated RET tyrosine kinase domain complexed with a pyrrolo[2,3-d]pyrimidine inhibitor. | | Descriptor: | 1-(4-{(1s,3s)-3-[4-amino-5-(3-amino-4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl}piperazin-1-yl)ethan-1-one, CHLORIDE ION, Proto-oncogene tyrosine-protein kinase receptor Ret | | Authors: | Lee, C.C, Spraggon, G. | | Deposit date: | 2021-08-17 | | Release date: | 2022-01-19 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (3.51 Å) | | Cite: | Antitarget Selectivity and Tolerability of Novel Pyrrolo[2,3- d ]pyrimidine RET Inhibitors.
Acs Med.Chem.Lett., 12, 2021
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7SHH
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7ZZW
 | | Ligand binding to HDAC2 | | Descriptor: | 1,2-ETHANEDIOL, 2-(cyclohexylazaniumyl)ethanesulfonate, CALCIUM ION, ... | | Authors: | Cleasby, A, Tisi, D. | | Deposit date: | 2022-05-26 | | Release date: | 2022-09-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Fragment-Based Discovery of a Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor.
Acs Med.Chem.Lett., 13, 2022
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