6G0O
 
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated ATRX peptide (K1030ac/K1033ac) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, Transcriptional regulator ATRX | | Authors: | Filippakopoulos, P, Picaud, S, Newman, J, Sorrell, F, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C. | | Deposit date: | 2018-03-19 | | Release date: | 2018-11-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains.
Mol. Cell, 73, 2019
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6G0P
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated E2F1 peptide (K117ac/K120ac) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, Transcription factor E2F1 | | Authors: | Filippakopoulos, P, Picaud, S, Krojer, T, Sorrell, F, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C. | | Deposit date: | 2018-03-19 | | Release date: | 2018-11-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains.
Mol. Cell, 73, 2019
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8S8C
 | | Structure of Kras in complex with inhibitor MK-1084 | | Descriptor: | (5aSa,17aRa)- 20-Chloro-2-[(2S,5R)-2,5-dimethyl-4-(prop-2-enoyl)piperazin-1-yl]-14,17-difluoro-6-(propan-2-yl)-11,12-dihydro-4H-1,18-(ethanediylidene)pyrido[4,3-e]pyrimido[1,6-g][1,4,7,9]benzodioxadiazacyclododecin-4-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Day, P.J, Cleasby, A. | | Deposit date: | 2024-03-06 | | Release date: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of MK-1084: An Orally Bioavailable and Low-Dose KRAS G12C Inhibitor.
J.Med.Chem., 2024
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7NAB
 | | Crystal structure of human neutralizing mAb CV3-25 binding to SARS-CoV-2 S MPER peptide 1140-1165 | | Descriptor: | CITRIC ACID, CV3-25 Fab Heavy Chain, CV3-25 Fab Light Chain, ... | | Authors: | Chen, Y, Tolbert, W.D, Pazgier, M. | | Deposit date: | 2021-06-21 | | Release date: | 2021-12-08 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structural basis and mode of action for two broadly neutralizing antibodies against SARS-CoV-2 emerging variants of concern.
Cell Rep, 38, 2022
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4WYJ
 | | Adenovirus 3 head domain mutant V239D | | Descriptor: | Fiber protein, SULFATE ION | | Authors: | Lieber, A, Zubieta, C, Fender, P. | | Deposit date: | 2014-11-17 | | Release date: | 2015-07-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Preclinical safety and efficacy studies with an affinity-enhanced epithelial junction opener and PEGylated liposomal doxorubicin.
Mol Ther Methods Clin Dev, 2, 2015
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8STY
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8STZ
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8U2E
 | | Bruton's tyrosine kinase in complex with N-[(2R)-1-[(3R)-3-(methylcarbamoyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-yl]-1H-indazole-5-carboxamide | | Descriptor: | (2S)-6-fluoro-5-[(3S)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-2-(4-methylpiperazine-1-carbonyl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Gajewski, S, Clifton, M.C. | | Deposit date: | 2023-09-05 | | Release date: | 2024-01-31 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery and Preclinical Pharmacology of NX-2127, an Orally Bioavailable Degrader of Bruton's Tyrosine Kinase with Immunomodulatory Activity for the Treatment of Patients with B Cell Malignancies.
J.Med.Chem., 67, 2024
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8U2D
 | | Bruton's tyrosine kinase in complex with N-[(2R)-1-[(3R)-3-(methylcarbamoyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(3-methylphenyl)-1-oxopropan-2-yl]-1H-indazole-5-carboxamide | | Descriptor: | (3R)-2-[N-(1H-indazole-5-carbonyl)-3-methyl-D-phenylalanyl]-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Gajewski, S, Clifton, M.C. | | Deposit date: | 2023-09-05 | | Release date: | 2024-01-31 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery and Preclinical Pharmacology of NX-2127, an Orally Bioavailable Degrader of Bruton's Tyrosine Kinase with Immunomodulatory Activity for the Treatment of Patients with B Cell Malignancies.
J.Med.Chem., 67, 2024
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8GF2
 | | Crystal structure of SARS-CoV-2 receptor binding domain in complex with antibodies eCR3022.20 and CC12.3 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CC12.3 Fab heavy chain, ... | | Authors: | Yuan, M, Zhu, X, Wilson, I.A. | | Deposit date: | 2023-03-07 | | Release date: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.851 Å) | | Cite: | Broadening a SARS-CoV-1-neutralizing antibody for potent SARS-CoV-2 neutralization through directed evolution.
Sci.Signal., 16, 2023
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6TYY
 | | Hedgehog autoprocessing mutant D46H | | Descriptor: | Protein hedgehog | | Authors: | Li, H, Li, Z, Wang, C, Callahan, B.P. | | Deposit date: | 2019-08-09 | | Release date: | 2019-11-20 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | General Base Swap Preserves Activity and Expands Substrate Tolerance in Hedgehog Autoprocessing.
J.Am.Chem.Soc., 141, 2019
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6BS8
 | | The class 3 DnaB intein from Mycobacterium smegmatis | | Descriptor: | Replicative DNA helicase | | Authors: | Li, Z, Kelley, D.S, Banavali, N, Belfort, M, Li, H. | | Deposit date: | 2017-12-01 | | Release date: | 2018-11-21 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Mycobacterial DnaB helicase intein as oxidative stress sensor.
Nat Commun, 9, 2018
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7RU1
 | | SARS-CoV-2-6P-Mut7 S protein (C3 symmetry) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | | Authors: | Ozorowski, G, Turner, H.L, Ward, A.B. | | Deposit date: | 2021-08-16 | | Release date: | 2022-08-24 | | Last modified: | 2024-01-17 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Engineering SARS-CoV-2 neutralizing antibodies for increased potency and reduced viral escape pathways.
Iscience, 25, 2022
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7RU8
 | | CC6.30 fragment antigen binding in complex with SARS-CoV-2-6P-Mut7 S protein (RBD/Fv local refinement) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CC6.30 Fab Kappa chain Fv, ... | | Authors: | Ozorowski, G, Turner, H.L, Ward, A.B. | | Deposit date: | 2021-08-16 | | Release date: | 2022-08-24 | | Last modified: | 2022-09-14 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Engineering SARS-CoV-2 neutralizing antibodies for increased potency and reduced viral escape pathways.
Iscience, 25, 2022
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7RU4
 | | CC6.33 IgG in complex with SARS-CoV-2-6P-Mut7 S protein (RBD/Fv local refinement) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CC6.33 IgG heavy chain Fv, ... | | Authors: | Ozorowski, G, Turner, H.L, Ward, A.B. | | Deposit date: | 2021-08-16 | | Release date: | 2022-08-24 | | Last modified: | 2022-09-14 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Engineering SARS-CoV-2 neutralizing antibodies for increased potency and reduced viral escape pathways.
Iscience, 25, 2022
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7RU3
 | | CC6.33 IgG in complex with SARS-CoV-2-6P-Mut7 S protein (non-uniform refinement) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Ozorowski, G, Turner, H.L, Ward, A.B. | | Deposit date: | 2021-08-16 | | Release date: | 2022-08-24 | | Last modified: | 2022-09-14 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Engineering SARS-CoV-2 neutralizing antibodies for increased potency and reduced viral escape pathways.
Iscience, 25, 2022
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7RU2
 | | SARS-CoV-2-6P-Mut7 S protein (asymmetric) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | | Authors: | Ozorowski, G, Turner, H.L, Ward, A.B. | | Deposit date: | 2021-08-16 | | Release date: | 2022-08-24 | | Last modified: | 2024-01-17 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Engineering SARS-CoV-2 neutralizing antibodies for increased potency and reduced viral escape pathways.
Iscience, 25, 2022
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7RU5
 | | CC6.30 fragment antigen binding in complex with SARS-CoV-2-6P-Mut7 S protein (non-uniform refinement) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CC6.30 Fab heavy chain Fv, ... | | Authors: | Ozorowski, G, Turner, H.L, Ward, A.B. | | Deposit date: | 2021-08-16 | | Release date: | 2022-08-24 | | Last modified: | 2024-01-17 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Engineering SARS-CoV-2 neutralizing antibodies for increased potency and reduced viral escape pathways.
Iscience, 25, 2022
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7RVO
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI13 | | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-L-valyl-3-cyclopropyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide | | Authors: | Yang, K, Sankaran, B, Liu, W. | | Deposit date: | 2021-08-19 | | Release date: | 2022-07-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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7RVS
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI19 | | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-3-methyl-L-valyl-3-cyclopropyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide | | Authors: | Yang, K, Liu, W. | | Deposit date: | 2021-08-19 | | Release date: | 2022-07-20 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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7RVR
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI18 | | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-3-methyl-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide | | Authors: | Yang, K, Liu, W. | | Deposit date: | 2021-08-19 | | Release date: | 2022-07-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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7RW0
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI27 | | Descriptor: | 3C-like proteinase, N-{[(3-chlorophenyl)methoxy]carbonyl}-L-valyl-3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide | | Authors: | Yang, K, Liu, W. | | Deposit date: | 2021-08-19 | | Release date: | 2022-07-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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7RVM
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI11 | | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide | | Authors: | Yang, K, Liu, W. | | Deposit date: | 2021-08-19 | | Release date: | 2022-07-20 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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7RVW
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI23 | | Descriptor: | 3C-like proteinase, benzyl (1-{[(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamoyl}cyclopropyl)carbamate | | Authors: | Yang, K, Liu, W. | | Deposit date: | 2021-08-19 | | Release date: | 2022-07-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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7RVU
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI21 | | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-3-methyl-L-isovalyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide | | Authors: | Yang, K, Sankaran, B, Liu, W. | | Deposit date: | 2021-08-19 | | Release date: | 2022-07-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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