8HSH
 
 | | Thermus thermophilus RNA polymerase coreenzyme | | Descriptor: | DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, DNA-directed RNA polymerase subunit beta', ... | | Authors: | Murayama, Y, Ehara, H, Sekine, S. | | Deposit date: | 2022-12-19 | | Release date: | 2023-05-03 | | Last modified: | 2024-07-03 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Structural basis of the transcription termination factor Rho engagement with transcribing RNA polymerase from Thermus thermophilus.
Sci Adv, 9, 2023
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8HSG
 | | Thermus thermophilus RNA polymerase elongation complex | | Descriptor: | DNA (27-MER), DNA (37-MER), DNA-directed RNA polymerase subunit alpha, ... | | Authors: | Murayama, Y, Ehara, H, Sekine, S. | | Deposit date: | 2022-12-19 | | Release date: | 2023-05-03 | | Last modified: | 2024-07-03 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structural basis of the transcription termination factor Rho engagement with transcribing RNA polymerase from Thermus thermophilus.
Sci Adv, 9, 2023
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8HSL
 | | Thermus thermophilus RNA polymerase bound with an inverted Rho hexamer | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, BERYLLIUM TRIFLUORIDE ION, DNA-directed RNA polymerase subunit alpha, ... | | Authors: | Murayama, Y, Ehara, H, Sekine, S. | | Deposit date: | 2022-12-19 | | Release date: | 2023-05-03 | | Last modified: | 2024-07-03 | | Method: | ELECTRON MICROSCOPY (5.8 Å) | | Cite: | Structural basis of the transcription termination factor Rho engagement with transcribing RNA polymerase from Thermus thermophilus.
Sci Adv, 9, 2023
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8HSJ
 | | Thermus thermophilus transcription termination factor Rho bound with ADP-BeF3 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, BERYLLIUM TRIFLUORIDE ION, MAGNESIUM ION, ... | | Authors: | Murayama, Y, Ehara, H, Sekine, S. | | Deposit date: | 2022-12-19 | | Release date: | 2023-05-03 | | Last modified: | 2024-07-03 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Structural basis of the transcription termination factor Rho engagement with transcribing RNA polymerase from Thermus thermophilus.
Sci Adv, 9, 2023
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8HSR
 | | Thermus thermophilus Rho-engaged RNAP elongation complex (composite structure) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, BERYLLIUM TRIFLUORIDE ION, DNA (31-MER), ... | | Authors: | Murayama, Y, Ehara, H, Sekine, S. | | Deposit date: | 2022-12-20 | | Release date: | 2023-05-03 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Structural basis of the transcription termination factor Rho engagement with transcribing RNA polymerase from Thermus thermophilus.
Sci Adv, 9, 2023
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6TT0
 | | Crystal structure of a potent and reversible dual binding site Acetylcholinesterase chiral inhibitor | | Descriptor: | (1~{R},3~{S})-~{N}-(6,7-dimethoxy-2-oxidanylidene-chromen-3-yl)-3-[(phenylmethyl)amino]cyclohexane-1-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase | | Authors: | de la Mora, E, Mangiatordi, G.F, Belviso, B.D, Caliandro, R, Colletier, J.P, Catto, M. | | Deposit date: | 2019-12-22 | | Release date: | 2020-06-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.80003023 Å) | | Cite: | Chiral Separation, X-ray Structure, and Biological Evaluation of a Potent and Reversible Dual Binding Site AChE Inhibitor.
Acs Med.Chem.Lett., 11, 2020
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6SZJ
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5O7E
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6U9K
 | | MLL1 SET N3861I/Q3867L bound to inhibitor 18 (TC-5153) | | Descriptor: | 5'-([(3S)-3-amino-3-carboxypropyl]{[1-(3,3-diphenylpropyl)azetidin-3-yl]methyl}amino)-5'-deoxyadenosine, GLYCEROL, Histone-lysine N-methyltransferase, ... | | Authors: | Petrunak, E.M, Stuckey, J.A. | | Deposit date: | 2019-09-09 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Potent Small-Molecule Inhibitors of MLL Methyltransferase.
Acs Med.Chem.Lett., 11, 2020
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5NZ7
 | | Clostridium thermocellum cellodextrin phosphorylase ligand free form | | Descriptor: | CHLORIDE ION, Cellodextrin phosphorylase | | Authors: | O'Neill, E.C, Pergolizzi, G, Stevenson, C.E.M, Lawson, D.M, Nepogodiev, S.A, Field, R.A. | | Deposit date: | 2017-05-12 | | Release date: | 2017-08-09 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Cellodextrin phosphorylase from Ruminiclostridium thermocellum: X-ray crystal structure and substrate specificity analysis.
Carbohydr. Res., 451, 2017
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6UCG
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6TCU
 | | Glycogen synthase kinase-3 beta (GSK3b) in complex with ligand 1 | | Descriptor: | 5-[2,3-bis(fluoranyl)phenyl]-~{N}-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1~{H}-indazole-3-carboxamide, ACETATE ION, Glycogen synthase kinase-3 beta | | Authors: | Lammens, A, Krapp, S, Buonfiglio, R, Ombrato, R. | | Deposit date: | 2019-11-06 | | Release date: | 2020-09-16 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Optimization of Indazole-Based GSK-3 Inhibitors with Mitigated hERG Issue andIn VivoActivity in a Mood Disorder Model.
Acs Med.Chem.Lett., 11, 2020
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6TE1
 | | Structure of the KDM1A/CoREST complex with the inhibitor 2-[3-{4-chloro-3-[(4-chlorophenyl)ethynyl]phenyl}-1-(3-morpholin-4-ylpropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethanol | | Descriptor: | 5-[4-cyclobutyl-1-[2-(4-piperidin-4-yloxyphenoxy)ethyl]imidazol-2-yl]-4-methyl-thieno[3,2-b]pyrrole, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Pasqualato, S, Cecatiello, V. | | Deposit date: | 2019-11-11 | | Release date: | 2020-06-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.11 Å) | | Cite: | Discovery of Reversible Inhibitors of KDM1A Efficacious in Acute Myeloid Leukemia Models.
Acs Med.Chem.Lett., 11, 2020
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8FTC
 | | Crystal structure of main protease of SARS-CoV-2 complexed with inhibitor | | Descriptor: | (1R,2S,5S)-3-[N-(difluoroacetyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Chen, P, Khan, M.B, Lu, J, Arutyunova, E, Young, H.S, Lemieux, M.J. | | Deposit date: | 2023-01-11 | | Release date: | 2023-12-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The Effect of Deuteration and Homologation of the Lactam Ring of Nirmatrelvir on Its Biochemical Properties and Oxidative Metabolism.
Acs Bio Med Chem Au, 3, 2023
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7JIS
 | | HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 2F | | Descriptor: | (3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]-3-methyl-1,3-dihydro-2H-indol-2-one, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Lesburg, C.A, Augustin, M. | | Deposit date: | 2020-07-23 | | Release date: | 2020-12-30 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Optimization of Versatile Oxindoles as Selective PI3K delta Inhibitors.
Acs Med.Chem.Lett., 11, 2020
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7JIU
 | | HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 2F | | Descriptor: | (3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]-3-methyl-1,3-dihydro-2H-indol-2-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Lesburg, C.A, Augustin, M. | | Deposit date: | 2020-07-23 | | Release date: | 2021-06-30 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Optimization of Versatile Oxindoles as Selective PI3K delta Inhibitors.
Acs Med.Chem.Lett., 11, 2020
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6U9N
 | | MLL1 SET N3861I/Q3867L bound to inhibitor 14 (TC-5139) | | Descriptor: | 5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(4-chlorophenyl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine, Histone-lysine N-methyltransferase, ZINC ION | | Authors: | Petrunak, E.M, Stuckey, J.A. | | Deposit date: | 2019-09-09 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery of Potent Small-Molecule Inhibitors of MLL Methyltransferase.
Acs Med.Chem.Lett., 11, 2020
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6SP4
 | | KEAP1 IN COMPLEX WITH COMPOUND 23 | | Descriptor: | (1~{S},2~{R})-2-[[(1~{S})-1-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]-5-(2-hydroxyethyloxy)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]cyclobutane-1-carboxamide, Kelch-like ECH-associated protein 1 | | Authors: | Ontoria, J.M, Biancofiore, I, Fezzardi, P, Torrente de Haro, E, Colarusso, S, Bianchi, E, Andreini, M, Patsilinakos, A, Summa, V, Pacifici, R, Munoz-Sanjuan, I, Park, L, Bresciani, A, Dominguez, C, Toledo-Sherman, L, Harper, S. | | Deposit date: | 2019-08-30 | | Release date: | 2020-06-03 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Combined Peptide and Small-Molecule Approach toward Nonacidic THIQ Inhibitors of the KEAP1/NRF2 Interaction.
Acs Med.Chem.Lett., 11, 2020
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6SZE
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8HWP
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6U9R
 | | MLL1 SET N3861I/Q3867L bound to inhibitor 12 (TC-5140) | | Descriptor: | 5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(3-chlorophenyl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine, Histone-lysine N-methyltransferase, ZINC ION | | Authors: | Petrunak, E.M, Stuckey, J.A. | | Deposit date: | 2019-09-09 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of Potent Small-Molecule Inhibitors of MLL Methyltransferase.
Acs Med.Chem.Lett., 11, 2020
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6RNE
 | | DPP1 in complex with inhibitor | | Descriptor: | (2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-fluoranyl-pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Kack, H. | | Deposit date: | 2019-05-08 | | Release date: | 2019-08-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.65 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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7DTZ
 | | FGFR4 complex with a covalent inhibitor | | Descriptor: | Fibroblast growth factor receptor 4, N-[2-[[5-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]methoxy]pyrimidin-2-yl]amino]-3-methyl-phenyl]-2-fluoranyl-prop-2-enamide, SULFATE ION | | Authors: | Chen, X.J, Dai, S.Y, Chen, Y.H. | | Deposit date: | 2021-01-07 | | Release date: | 2021-04-14 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Investigation of Covalent Warheads in the Design of 2-Aminopyrimidine-based FGFR4 Inhibitors.
Acs Med.Chem.Lett., 12, 2021
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6U9M
 | | MLL1 SET N3861I/Q3867L bound to inhibitor 16 (TC-5109) | | Descriptor: | 5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(thiophen-2-yl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine, GLYCEROL, Histone-lysine N-methyltransferase, ... | | Authors: | Petrunak, E.M, Stuckey, J.A. | | Deposit date: | 2019-09-09 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of Potent Small-Molecule Inhibitors of MLL Methyltransferase.
Acs Med.Chem.Lett., 11, 2020
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7FVS
 | | Crystal Structure of S. aureus gyrase in complex with 4-[[1-[(1-chloro-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl)methyl]azetidin-3-yl]methylamino]-6-fluorochromen-2-one | | Descriptor: | 4-{[(1-{[(6R)-1-chloro-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl]methyl}azetidin-3-yl)methyl]amino}-6-fluoro-2H-1-benzopyran-2-one, ACETATE ION, CHLORIDE ION, ... | | Authors: | Xu, B, Benz, J, Cumming, J.G, Kreis, L, Rudolph, M.G. | | Deposit date: | 2023-04-18 | | Release date: | 2023-06-28 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Discovery of a Series of Indane-Containing NBTIs with Activity against Multidrug-Resistant Gram-Negative Pathogens.
Acs Med.Chem.Lett., 14, 2023
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