7SHV
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![BU of 7shv by Molmil](/molmil-images/mine/7shv) | Crystal structure of BRAF kinase domain bound to GDC0879 | Descriptor: | 2-{4-[(1E)-1-(hydroxyimino)-2,3-dihydro-1H-inden-5-yl]-3-(pyridin-4-yl)-1H-pyrazol-1-yl}ethanol, CHLORIDE ION, Serine/threonine-protein kinase B-raf | Authors: | Kung, J.E, Sudhamsu, J. | Deposit date: | 2021-10-11 | Release date: | 2022-10-26 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.88 Å) | Cite: | Clearing the Path to Rapid High-Quality Protein Purification To Be Published
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5K00
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![BU of 5k00 by Molmil](/molmil-images/mine/5k00) | MELK in complex with NVS-MELK5 | Descriptor: | 4-{2-[(3-methoxyphenyl)amino]-4-[(piperidin-4-yl)methoxy]pyrimidin-5-yl}-N-[2-oxo-2-(phenylamino)ethyl]benzamide, Maternal embryonic leucine zipper kinase | Authors: | Sprague, E.R. | Deposit date: | 2016-05-17 | Release date: | 2017-03-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | "Addition" and "Subtraction": Selectivity Design for Type II Maternal Embryonic Leucine Zipper Kinase Inhibitors. J. Med. Chem., 60, 2017
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8WCJ
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![BU of 8wcj by Molmil](/molmil-images/mine/8wcj) | Crystal structure of GB3 penta mutation L5V/K10H/T16S/K19E/Y33I | Descriptor: | Immunoglobulin G-binding protein G | Authors: | Qin, M.M, Chen, X.X, Zhang, X.Y, Song, X.F, Yao, L.S. | Deposit date: | 2023-09-12 | Release date: | 2024-07-31 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Protein Allostery Study in Cells Using NMR Spectroscopy. Anal.Chem., 96, 2024
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8WIU
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![BU of 8wiu by Molmil](/molmil-images/mine/8wiu) | Bromodomain and Extra-terminal Domain (BET) BRD4 | Descriptor: | 7-[5-[1-(cyclopropylmethyl)-3,5-dimethyl-pyrazol-4-yl]pyridin-3-yl]-1~{H}-imidazo[4,5-b]pyridine, Isoform C of Bromodomain-containing protein 4 | Authors: | Cao, D, Zhiyan, D, Xiong, B. | Deposit date: | 2023-09-25 | Release date: | 2024-01-03 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Discovery of a brain-permeable bromodomain and extra terminal domain (BET) inhibitor with selectivity for BD1 for the treatment of multiple sclerosis. Eur.J.Med.Chem., 265, 2023
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8XLQ
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![BU of 8xlq by Molmil](/molmil-images/mine/8xlq) | |
8XLO
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![BU of 8xlo by Molmil](/molmil-images/mine/8xlo) | |
8IGN
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![BU of 8ign by Molmil](/molmil-images/mine/8ign) | Crystal structure of SARS-CoV-2 main protease in complex with RAY1216 | Descriptor: | (3~{S},3~{a}~{S},6~{a}~{R})-2-[(2~{S})-2-cyclohexyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]ethanoyl]-~{N}-[(2~{S})-4-(cyclopentylamino)-3,4-bis(oxidanylidene)-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-3-carboxamide, 3C-like proteinase nsp5 | Authors: | Huang, X, Zhou, B, Xu, J, Yang, Z, Zhong, N, Xiong, X. | Deposit date: | 2023-02-21 | Release date: | 2023-04-05 | Last modified: | 2024-08-14 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Preclinical evaluation of the SARS-CoV-2 M pro inhibitor RAY1216 shows improved pharmacokinetics compared with nirmatrelvir. Nat Microbiol, 9, 2024
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8IGO
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![BU of 8igo by Molmil](/molmil-images/mine/8igo) | Crystal structure of apo SARS-CoV-2 main protease | Descriptor: | 3C-like proteinase nsp5 | Authors: | Huang, X, Zhou, B, Xu, J, Yang, Z, Zhong, N, Xiong, X. | Deposit date: | 2023-02-21 | Release date: | 2023-04-05 | Last modified: | 2024-04-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Preclinical evaluation of the SARS-CoV-2 M pro inhibitor RAY1216 shows improved pharmacokinetics compared with nirmatrelvir. Nat Microbiol, 9, 2024
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6KSE
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![BU of 6kse by Molmil](/molmil-images/mine/6kse) | |
6KPT
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![BU of 6kpt by Molmil](/molmil-images/mine/6kpt) | |
6KRI
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![BU of 6kri by Molmil](/molmil-images/mine/6kri) | |
6KS9
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![BU of 6ks9 by Molmil](/molmil-images/mine/6ks9) | |
6KSA
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![BU of 6ksa by Molmil](/molmil-images/mine/6ksa) | |
6KSB
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![BU of 6ksb by Molmil](/molmil-images/mine/6ksb) | |
6LQ7
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![BU of 6lq7 by Molmil](/molmil-images/mine/6lq7) | |
6LQ3
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![BU of 6lq3 by Molmil](/molmil-images/mine/6lq3) | |
6LQ2
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![BU of 6lq2 by Molmil](/molmil-images/mine/6lq2) | |
6LQ1
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![BU of 6lq1 by Molmil](/molmil-images/mine/6lq1) | |
6LQ4
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![BU of 6lq4 by Molmil](/molmil-images/mine/6lq4) | |
6LQ0
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![BU of 6lq0 by Molmil](/molmil-images/mine/6lq0) | |
6LPY
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![BU of 6lpy by Molmil](/molmil-images/mine/6lpy) | |
6LQ5
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![BU of 6lq5 by Molmil](/molmil-images/mine/6lq5) | |
6LQ6
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![BU of 6lq6 by Molmil](/molmil-images/mine/6lq6) | |
4RXZ
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![BU of 4rxz by Molmil](/molmil-images/mine/4rxz) | |
5XSU
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![BU of 5xsu by Molmil](/molmil-images/mine/5xsu) | novel orally efficacious inhibitors complexed with PARP1 | Descriptor: | 6-fluoranyl-2-(4,5,6,7-tetrahydrofuro[2,3-c]pyridin-2-yl)-1~{H}-benzimidazole-4-carboxamide, Poly [ADP-ribose] polymerase 1, SULFATE ION | Authors: | Liu, Q, Xu, Y. | Deposit date: | 2017-06-15 | Release date: | 2018-04-25 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Design and synthesis of 2-(4,5,6,7-tetrahydrothienopyridin-2-yl)-benzoimidazole carboxamides as novel orally efficacious Poly(ADP-ribose)polymerase (PARP) inhibitors Eur J Med Chem, 145, 2018
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