4US6
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![BU of 4us6 by Molmil](/molmil-images/mine/4us6) | New Crystal Form of Glucose Isomerase Grown in Short Peptide Supramolecular Hydrogels | 分子名称: | CALCIUM ION, GLYCEROL, MAGNESIUM ION, ... | 著者 | Gavira, J.A, Conejero-Muriel, M, Diaz-Mochon, J.J, Alvarez de Cienfuegos, L. | 登録日 | 2014-07-03 | 公開日 | 2015-05-13 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | 主引用文献 | Influence of the Chirality of Short Peptide Supramolecular Hydrogels in Protein Crystallogenesis. Chem.Commun.(Camb.), 51, 2015
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4BL2
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2YWZ
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7CEL
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![BU of 7cel by Molmil](/molmil-images/mine/7cel) | CBH1 (E217Q) IN COMPLEX WITH CELLOHEXAOSE AND CELLOBIOSE | 分子名称: | 1,4-BETA-D-GLUCAN CELLOBIOHYDROLASE I, 2-acetamido-2-deoxy-beta-D-glucopyranose, COBALT (II) ION, ... | 著者 | Divne, C, Stahlberg, J, Jones, T.A. | 登録日 | 1997-09-24 | 公開日 | 1997-12-24 | 最終更新日 | 2021-11-03 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | High-resolution crystal structures reveal how a cellulose chain is bound in the 50 A long tunnel of cellobiohydrolase I from Trichoderma reesei. J.Mol.Biol., 275, 1998
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6WMI
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![BU of 6wmi by Molmil](/molmil-images/mine/6wmi) | ZNF410 zinc fingers 1-5 with 17 mer blunt DNA Oligonucleotide | 分子名称: | 1,2-ETHANEDIOL, DNA (5'-D(*CP*AP*CP*AP*TP*CP*CP*CP*AP*TP*AP*AP*TP*AP*AP*TP*G)-3'), DNA (5'-D(*CP*AP*TP*TP*AP*TP*TP*AP*TP*GP*GP*GP*AP*TP*GP*TP*G)-3'), ... | 著者 | Ren, R, Horton, J.R, Cheng, X. | 登録日 | 2020-04-21 | 公開日 | 2020-12-09 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | 主引用文献 | ZNF410 Uniquely Activates the NuRD Component CHD4 to Silence Fetal Hemoglobin Expression. Mol.Cell, 81, 2021
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6R0K
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![BU of 6r0k by Molmil](/molmil-images/mine/6r0k) | X-ray structure of Danio rerio histone deacetylase 6 (HDAC6) CD2 in complex with a inhibitor SS208 | 分子名称: | 5-[2-[(3,4-dichlorophenyl)carbonylamino]ethyl]-~{N}-oxidanyl-1,2-oxazole-3-carboxamide, Histone deacetylase 6, POTASSIUM ION, ... | 著者 | Barinka, C, Ustinova, K, Motlova, L, Pavlicek, J. | 登録日 | 2019-03-13 | 公開日 | 2019-10-09 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | 主引用文献 | Discovery of a New Isoxazole-3-hydroxamate-Based Histone Deacetylase 6 Inhibitor SS-208 with Antitumor Activity in Syngeneic Melanoma Mouse Models. J.Med.Chem., 62, 2019
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4U45
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![BU of 4u45 by Molmil](/molmil-images/mine/4u45) | MAP4K4 in complex with inhibitor (compound 25) | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-(1H-pyrazol-4-yl)-N-(pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine, MAGNESIUM ION, ... | 著者 | Harris, S.F, Wu, P, Coons, M. | 登録日 | 2014-07-23 | 公開日 | 2014-09-03 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (2.58 Å) | 主引用文献 | Fragment-based identification and optimization of a class of potent pyrrolo[2,1-f][1,2,4]triazine MAP4K4 inhibitors. Bioorg.Med.Chem.Lett., 24, 2014
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7P5O
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8TXY
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![BU of 8txy by Molmil](/molmil-images/mine/8txy) | X-ray crystal structure of JRD-SIK1/2i-3 bound to a MARK2-SIK2 chimera | 分子名称: | DI(HYDROXYETHYL)ETHER, N-[(5P,8R)-5-(2-cyano-5-{[(3R)-1-methylpyrrolidin-3-yl]methoxy}pyridin-4-yl)pyrazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide, SULFATE ION, ... | 著者 | Raymond, D.D, Lemke, C.T, Shaffer, P.L, Collins, B, Steele, R, Seierstad, M. | 登録日 | 2023-08-24 | 公開日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Identification of highly selective SIK1/2 inhibitors that modulate innate immune activation and suppress intestinal inflammation. Proc.Natl.Acad.Sci.USA, 121, 2024
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6YN9
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![BU of 6yn9 by Molmil](/molmil-images/mine/6yn9) | MALT1(329-728) in complex with a sulfonamide containing compound | 分子名称: | 5-[4-[(2,6-diethylphenyl)sulfamoyl]-3-methyl-phenyl]furan-3-carboxylic acid, Mucosa-associated lymphoid tissue lymphoma translocation protein 1 | 著者 | Renatus, M. | 登録日 | 2020-04-11 | 公開日 | 2020-06-24 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.558 Å) | 主引用文献 | Stabilizing Inactive Conformations of MALT1 as an Effective Approach to Inhibit Its Protease Activity Advanced Therapeutics, 3, 2020
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6YN8
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![BU of 6yn8 by Molmil](/molmil-images/mine/6yn8) | Human MALT1(334-719) in complex with a tetrazole containing compound | 分子名称: | 3-azanyl-3-methyl-~{N}-[(3~{R})-4-oxidanylidene-5-[[4-[2-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]butanamide, Mucosa-associated lymphoid tissue lymphoma translocation protein 1 | 著者 | Renatus, M. | 登録日 | 2020-04-11 | 公開日 | 2020-06-24 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (3.052 Å) | 主引用文献 | Stabilizing Inactive Conformations of MALT1 as an Effective Approach to Inhibit Its Protease Activity Advanced Therapeutics, 3, 2020
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6MEP
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![BU of 6mep by Molmil](/molmil-images/mine/6mep) | Crystal structure of the catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with inhibitor UNC3437 | 分子名称: | CHLORIDE ION, MAGNESIUM ION, Tyrosine-protein kinase Mer, ... | 著者 | Da, C, Zhang, D, Stashko, M.A, Cheng, A, Hunter, D, Norris-Drouin, J, Graves, L, Machius, M, Miley, M.J, DeRyckere, D, Earp, H.S, Graham, D.K, Frye, S.V, Wang, X, Kireev, D. | 登録日 | 2018-09-06 | 公開日 | 2019-09-11 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.893 Å) | 主引用文献 | Data-Driven Construction of Antitumor Agents with Controlled Polypharmacology. J.Am.Chem.Soc., 141, 2019
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1HII
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1HIH
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4NYF
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![BU of 4nyf by Molmil](/molmil-images/mine/4nyf) | HIV integrase in complex with inhibitor | 分子名称: | (2S)-tert-butoxy[4-(4-chlorophenyl)-2-methylquinolin-3-yl]ethanoic acid, CADMIUM ION, Integrase | 著者 | Coulombe, R, Fader, L. | 登録日 | 2013-12-10 | 公開日 | 2014-06-25 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Discovery of BI 224436, a Noncatalytic Site Integrase Inhibitor (NCINI) of HIV-1. ACS Med Chem Lett, 5, 2014
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8C8T
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![BU of 8c8t by Molmil](/molmil-images/mine/8c8t) | cryo-EM structure of BG505 SOSIP.664 HIV-1 Env trimer in complex with bNAbs EPTC112 and 3BNC117 | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp160, ... | 著者 | Baquero, E, Molinos-Albert, L, Mouquet, H. | 登録日 | 2023-01-21 | 公開日 | 2023-07-05 | 最終更新日 | 2023-08-23 | 実験手法 | ELECTRON MICROSCOPY (3.2 Å) | 主引用文献 | Anti-V1/V3-glycan broadly HIV-1 neutralizing antibodies in a post-treatment controller. Cell Host Microbe, 31, 2023
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7B1P
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![BU of 7b1p by Molmil](/molmil-images/mine/7b1p) | Crystal Structure of Human BACE-1 in Complex with Compound 38a (NB-854) | 分子名称: | Beta-secretase 1, ~{N}-[3-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide | 著者 | Rondeau, J.M, Wirth, E. | 登録日 | 2020-11-25 | 公開日 | 2021-04-28 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | 主引用文献 | Synthesis of the Potent, Selective, and Efficacious beta-Secretase (BACE1) Inhibitor NB-360. J.Med.Chem., 64, 2021
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7B1Q
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![BU of 7b1q by Molmil](/molmil-images/mine/7b1q) | Crystal Structure of Human BACE-1 in Complex with Compound NB-360 (compound 54) | 分子名称: | Beta-secretase 1, ~{N}-[3-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]-4-fluoranyl-phenyl]-5-cyano-3-methyl-pyridine-2-carboxamide | 著者 | Rondeau, J.M, Wirth, E. | 登録日 | 2020-11-25 | 公開日 | 2021-04-28 | 最終更新日 | 2021-05-05 | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | 主引用文献 | Synthesis of the Potent, Selective, and Efficacious beta-Secretase (BACE1) Inhibitor NB-360. J.Med.Chem., 64, 2021
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7B1E
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![BU of 7b1e by Molmil](/molmil-images/mine/7b1e) | BACE1 IN COMPLEX WITH compound 3 (NB-641) | 分子名称: | Beta-secretase 1, ~{N}-[3-[(4~{S})-2-azanyl-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide | 著者 | Rondeau, J.M, Wirth, E. | 登録日 | 2020-11-24 | 公開日 | 2021-04-28 | 最終更新日 | 2021-05-05 | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | 主引用文献 | Synthesis of the Potent, Selective, and Efficacious beta-Secretase (BACE1) Inhibitor NB-360. J.Med.Chem., 64, 2021
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8CZ9
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7ZX0
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![BU of 7zx0 by Molmil](/molmil-images/mine/7zx0) | Crystal structure of Pol theta polymerase domain in complex with compound 5 | 分子名称: | 2'-3'-DIDEOXYGUANOSINE-5'-TRIPHOSPHATE, 2-[5-bromanyl-3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl]oxy-~{N}-ethyl-~{N}-(3-methylphenyl)ethanamide, DNA (5'-D(*GP*CP*GP*GP*CP*TP*GP*TP*CP*AP*TP*TP*(DDG))-3'), ... | 著者 | Krajewski, W.W, Turnbull, A.P, Willis, S, Charles, M, Stockley, M, Heald, R.A. | 登録日 | 2022-05-19 | 公開日 | 2022-10-12 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.99 Å) | 主引用文献 | Discovery, Characterization, and Structure-Based Optimization of Small-Molecule In Vitro and In Vivo Probes for Human DNA Polymerase Theta. J.Med.Chem., 65, 2022
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7ZUS
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![BU of 7zus by Molmil](/molmil-images/mine/7zus) | Crystal structure of ternary complex of Pol theta polymerase domain | 分子名称: | 2'-3'-DIDEOXYGUANOSINE-5'-TRIPHOSPHATE, DNA (5'-D(*GP*CP*GP*GP*CP*TP*GP*TP*CP*AP*TP*TP*(DDG))-3'), DNA (5'-D(P*TP*TP*CP*CP*AP*AP*TP*GP*AP*CP*AP*GP*CP*CP*GP*C)-3'), ... | 著者 | Krajewski, W.W, Turnbull, A.P, Willis, S, Charles, M, Stockley, M, Heald, R.A. | 登録日 | 2022-05-13 | 公開日 | 2022-10-12 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.26 Å) | 主引用文献 | Discovery, Characterization, and Structure-Based Optimization of Small-Molecule In Vitro and In Vivo Probes for Human DNA Polymerase Theta. J.Med.Chem., 65, 2022
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7ZX1
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![BU of 7zx1 by Molmil](/molmil-images/mine/7zx1) | Crystal structure of Pol theta polymerase domain in complex with compound 22 | 分子名称: | (2~{S},3~{R})-1-[3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl]-~{N}-methyl-~{N}-(3-methylphenyl)-3-oxidanyl-pyrrolidine-2-carboxamide, 2'-3'-DIDEOXYGUANOSINE-5'-TRIPHOSPHATE, DNA (5'-D(*GP*CP*GP*GP*CP*TP*GP*TP*CP*AP*TP*TP*(DDG))-3'), ... | 著者 | Krajewski, W.W, Turnbull, A.P, Willis, S, Charles, M, Stockley, M, Heald, R.A. | 登録日 | 2022-05-19 | 公開日 | 2022-10-12 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.829 Å) | 主引用文献 | Discovery, Characterization, and Structure-Based Optimization of Small-Molecule In Vitro and In Vivo Probes for Human DNA Polymerase Theta. J.Med.Chem., 65, 2022
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7TEH
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![BU of 7teh by Molmil](/molmil-images/mine/7teh) | Room temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with BBH-2 | 分子名称: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | 著者 | Kovalevsky, A, Kneller, D.W, Coates, L. | 登録日 | 2022-01-05 | 公開日 | 2022-03-02 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease Nat Commun, 13, 2022
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7TDU
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![BU of 7tdu by Molmil](/molmil-images/mine/7tdu) | Joint X-ray/neutron structure of SARS-CoV-2 main protease (3CL Mpro) in complex with BBH-1 | 分子名称: | (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxo(1-~2~H)pyrrolidin-3-yl]propan-2-yl}-3-{N-[tert-butyl(~2~H)carbamoyl]-3-methyl-L-(N-~2~H)valyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-(~2~H)carboxamide, 3C-like proteinase | 著者 | Kovalevsky, A, Kneller, D.W, Coates, L. | 登録日 | 2022-01-03 | 公開日 | 2022-03-02 | 最終更新日 | 2024-04-03 | 実験手法 | NEUTRON DIFFRACTION (1.85 Å), X-RAY DIFFRACTION | 主引用文献 | Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease Nat Commun, 13, 2022
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