7N2I
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![BU of 7n2i by Molmil](/molmil-images/mine/7n2i) | MicroED structure of human LECT2 (45-53) phased by ARCIMBOLDO-BORGES | 分子名称: | LECT2 | 著者 | Richards, L.S, Flores, M.D, Zee, C.T, Glynn, C, Gallagher-Jones, M, Sawaya, M.R. | 登録日 | 2021-05-29 | 公開日 | 2022-06-01 | 最終更新日 | 2024-05-22 | 実験手法 | ELECTRON CRYSTALLOGRAPHY (1.402 Å) | 主引用文献 | Fragment-Based Ab Initio Phasing of Peptidic Nanocrystals by MicroED. Acs Bio Med Chem Au, 3, 2023
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7N2D
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![BU of 7n2d by Molmil](/molmil-images/mine/7n2d) | MicroED structure of human zinc finger protein 292 segment (534-542) phased by ARCIMBOLDO-BORGES | 分子名称: | DIMETHYL SULFOXIDE, zinc finger protein 292 | 著者 | Richards, L.S, Flores, M.D, Zee, C.T, Glynn, C, Gallagher-Jones, M, Sawaya, M.R. | 登録日 | 2021-05-28 | 公開日 | 2022-06-01 | 最終更新日 | 2024-05-22 | 実験手法 | ELECTRON CRYSTALLOGRAPHY (1.503 Å) | 主引用文献 | Fragment-Based Ab Initio Phasing of Peptidic Nanocrystals by MicroED. Acs Bio Med Chem Au, 3, 2023
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7N2E
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![BU of 7n2e by Molmil](/molmil-images/mine/7n2e) | MicroED structure of human CPEB3 segment (154-161) straight polymorph | 分子名称: | CPEB3 | 著者 | Flores, M.D, Richards, L.S, Zee, C.T, Glynn, C, Gallagher-Jones, M, Sawaya, M.R. | 登録日 | 2021-05-29 | 公開日 | 2022-06-01 | 最終更新日 | 2024-05-22 | 実験手法 | ELECTRON CRYSTALLOGRAPHY (1 Å) | 主引用文献 | Fragment-Based Ab Initio Phasing of Peptidic Nanocrystals by MicroED. Acs Bio Med Chem Au, 3, 2023
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7KRD
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![BU of 7krd by Molmil](/molmil-images/mine/7krd) | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 4-(3-chloro-5-cyanophenoxy)-3-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenyl sulfurofluoridate (JLJ702) | 分子名称: | 4-(3-chloro-5-cyanophenoxy)-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ... | 著者 | Bertoletti, N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S. | 登録日 | 2020-11-19 | 公開日 | 2021-01-13 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Covalent Inhibition of Wild-Type HIV-1 Reverse Transcriptase Using a Fluorosulfate Warhead. Acs Med.Chem.Lett., 12, 2021
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5PZN
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![BU of 5pzn by Molmil](/molmil-images/mine/5pzn) | |
5EM8
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![BU of 5em8 by Molmil](/molmil-images/mine/5em8) | |
7KRF
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![BU of 7krf by Molmil](/molmil-images/mine/7krf) | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-4-(3-(2-cyanovinyl)-5-fluorophenoxy)-3-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenyl sulfurofluoridate (JLJ710) | 分子名称: | 4-{3-[(E)-2-cyanoethenyl]-5-fluorophenoxy}-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ... | 著者 | Bertoletti, N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S. | 登録日 | 2020-11-19 | 公開日 | 2021-01-13 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Covalent Inhibition of Wild-Type HIV-1 Reverse Transcriptase Using a Fluorosulfate Warhead. Acs Med.Chem.Lett., 12, 2021
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5EM6
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![BU of 5em6 by Molmil](/molmil-images/mine/5em6) | |
7KRC
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![BU of 7krc by Molmil](/molmil-images/mine/7krc) | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-4-(3-chloro-5-(2-cyanovinyl)phenoxy)-3-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenyl sulfurofluoridate (JLJ709) | 分子名称: | 4-{3-chloro-5-[(E)-2-cyanoethenyl]phenoxy}-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ... | 著者 | Bertoletti, N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S. | 登録日 | 2020-11-19 | 公開日 | 2021-01-13 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | 主引用文献 | Covalent Inhibition of Wild-Type HIV-1 Reverse Transcriptase Using a Fluorosulfate Warhead. Acs Med.Chem.Lett., 12, 2021
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5PZK
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5PZP
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![BU of 5pzp by Molmil](/molmil-images/mine/5pzp) | |
5NW2
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![BU of 5nw2 by Molmil](/molmil-images/mine/5nw2) | pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-3,3-dimethyl-2-(oxetane-3-carboxamido)butanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 19) | 分子名称: | (2~{S},4~{R})-1-[(2~{S})-3,3-dimethyl-2-(oxetan-3-ylcarbonylamino)butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | 著者 | Gadd, M.S, Soares, P, Ciulli, A. | 登録日 | 2017-05-04 | 公開日 | 2017-09-20 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Group-Based Optimization of Potent and Cell-Active Inhibitors of the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase: Structure-Activity Relationships Leading to the Chemical Probe (2S,4R)-1-((S)-2-(1-Cyanocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (VH298). J. Med. Chem., 61, 2018
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5VMP
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![BU of 5vmp by Molmil](/molmil-images/mine/5vmp) | Crystal Structure of Human KDM4 with Small Molecule Inhibitor QC5714 | 分子名称: | 3-({[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl}amino)pyridine-4-carboxylic acid, Lysine-specific demethylase 4A, NICKEL (II) ION, ... | 著者 | Hosfield, D.J. | 登録日 | 2017-04-28 | 公開日 | 2017-09-27 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.48 Å) | 主引用文献 | Design of KDM4 Inhibitors with Antiproliferative Effects in Cancer Models. ACS Med Chem Lett, 8, 2017
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5NVV
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![BU of 5nvv by Molmil](/molmil-images/mine/5nvv) | pVHL:EloB:EloC in complex with (2S,4R)-4-hydroxy-1-((S)-2-(2-hydroxyacetamido)-3,3-dimethylbutanoyl)-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 3) | 分子名称: | (2~{S},4~{R})-1-[(2~{S})-3,3-dimethyl-2-(2-oxidanylethanoylamino)butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | 著者 | Gadd, M.S, Soares, P, Galdeano, C, Ciulli, A. | 登録日 | 2017-05-04 | 公開日 | 2017-09-20 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Group-Based Optimization of Potent and Cell-Active Inhibitors of the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase: Structure-Activity Relationships Leading to the Chemical Probe (2S,4R)-1-((S)-2-(1-Cyanocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (VH298). J. Med. Chem., 61, 2018
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6N2K
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![BU of 6n2k by Molmil](/molmil-images/mine/6n2k) | Tetrahydropyridopyrimidines as Covalent Inhibitors of KRAS-G12C | 分子名称: | 1-{4-[2-{[(2R)-1-(dimethylamino)propan-2-yl]oxy}-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | 著者 | Vigers, G.P. | 登録日 | 2018-11-13 | 公開日 | 2018-12-12 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | 主引用文献 | Discovery of Tetrahydropyridopyrimidines as Irreversible Covalent Inhibitors of KRAS-G12C with In Vivo Activity. ACS Med Chem Lett, 9, 2018
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5NYH
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![BU of 5nyh by Molmil](/molmil-images/mine/5nyh) | Crystal Structure of Hsp90-alpha N-Domain in complex with Indazole derivative | 分子名称: | Heat shock protein HSP 90-alpha, ~{N}-methyl-~{N}-(4-morpholin-4-ylphenyl)-6-oxidanyl-3-pyrrolidin-1-ylcarbonyl-2~{H}-indazole-5-carboxamide | 著者 | Amaral, M. | 登録日 | 2017-05-11 | 公開日 | 2018-04-18 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors. J. Med. Chem., 61, 2018
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5J5Z
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![BU of 5j5z by Molmil](/molmil-images/mine/5j5z) | Crystal structure of the D444V disease-causing mutant of the human dihydrolipoamide dehydrogenase | 分子名称: | Dihydrolipoyl dehydrogenase, mitochondrial, FLAVIN-ADENINE DINUCLEOTIDE, ... | 著者 | Szabo, E, Mizsei, R, Zambo, Z, Torocsik, B, Weiss, M.S, Adam-Vizi, V, Ambrus, A. | 登録日 | 2016-04-04 | 公開日 | 2017-11-15 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | 主引用文献 | Crystal structures of the disease-causing D444V mutant and the relevant wild type human dihydrolipoamide dehydrogenase. Free Radic. Biol. Med., 124, 2018
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6N2J
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![BU of 6n2j by Molmil](/molmil-images/mine/6n2j) | Tetrahydropyridopyrimidines as Covalent Inhibitors of KRAS-G12C | 分子名称: | 1-{4-[7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | 著者 | Vigers, G.P. | 登録日 | 2018-11-13 | 公開日 | 2018-12-12 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Discovery of Tetrahydropyridopyrimidines as Irreversible Covalent Inhibitors of KRAS-G12C with In Vivo Activity. ACS Med Chem Lett, 9, 2018
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6BRB
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![BU of 6brb by Molmil](/molmil-images/mine/6brb) | Novel non-antibody protein scaffold targeting CD40L | 分子名称: | CD40 ligand, Tn3-like, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | 著者 | Oganesyan, V, Baca, M, Thisted, T, Grinberg, L, Wu, H, Dall'Acqua, W.F. | 登録日 | 2017-11-30 | 公開日 | 2018-12-05 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.82 Å) | 主引用文献 | A CD40L-targeting protein reduces autoantibodies and improves disease activity in patients with autoimmunity. Sci Transl Med, 11, 2019
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5NVW
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![BU of 5nvw by Molmil](/molmil-images/mine/5nvw) | pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-(cyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 6) | 分子名称: | (2~{S},4~{R})-1-[(2~{S})-2-(cyclopropylcarbonylamino)-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | 著者 | Gadd, M.S, Soares, P, Galdeano, C, Ciulli, A. | 登録日 | 2017-05-04 | 公開日 | 2017-09-20 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Group-Based Optimization of Potent and Cell-Active Inhibitors of the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase: Structure-Activity Relationships Leading to the Chemical Probe (2S,4R)-1-((S)-2-(1-Cyanocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (VH298). J. Med. Chem., 61, 2018
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5NVX
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![BU of 5nvx by Molmil](/molmil-images/mine/5nvx) | pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-(1-fluorocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 10) | 分子名称: | Elongin-B, Elongin-C, N-[(1-fluorocyclopropyl)carbonyl]-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide, ... | 著者 | Gadd, M.S, Soares, P, Galdeano, C, Ciulli, A. | 登録日 | 2017-05-04 | 公開日 | 2017-09-20 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Group-Based Optimization of Potent and Cell-Active Inhibitors of the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase: Structure-Activity Relationships Leading to the Chemical Probe (2S,4R)-1-((S)-2-(1-Cyanocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (VH298). J. Med. Chem., 61, 2018
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7R7H
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![BU of 7r7h by Molmil](/molmil-images/mine/7r7h) | Peptidomimetic nitrile warheads as SARS-CoV-2 3CL protease inhibitors | 分子名称: | 3C-like proteinase, N-[(2S)-1-({(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide | 著者 | Khan, M.B, Lu, J, Young, H.S, Lemieux, M.J. | 登録日 | 2021-06-24 | 公開日 | 2021-09-01 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Peptidomimetic nitrile warheads as SARS-CoV-2 3CL protease inhibitors. Rsc Med Chem, 12, 2021
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8IXS
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![BU of 8ixs by Molmil](/molmil-images/mine/8ixs) | Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1/Nrf2 PPI Inhibitor for Treatment of Chronic Kidney Disease | 分子名称: | (2R,3S)-3-[[(2S)-2-fluoranyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid, Kelch-like ECH-associated protein 1, SULFATE ION | 著者 | Nomura, A, Yamaguchi, K, Adachi, T. | 登録日 | 2023-04-03 | 公開日 | 2023-06-14 | 最終更新日 | 2024-05-29 | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | 主引用文献 | Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1-Nrf2 PPI Inhibitor. Acs Med.Chem.Lett., 14, 2023
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8IVR
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![BU of 8ivr by Molmil](/molmil-images/mine/8ivr) | Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1/Nrf2 PPI Inhibitor for Treatment of Chronic Kidney Disease | 分子名称: | (2R,3S)-2-methyl-3-(4-methylphenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoylamino]propanoic acid, Kelch-like ECH-associated protein 1, SULFATE ION | 著者 | Nomura, A, Yamaguchi, K, Adachi, T. | 登録日 | 2023-03-28 | 公開日 | 2023-06-14 | 最終更新日 | 2024-05-29 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1-Nrf2 PPI Inhibitor. Acs Med.Chem.Lett., 14, 2023
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5NW1
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![BU of 5nw1 by Molmil](/molmil-images/mine/5nw1) | pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-(cyclobutanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 18) | 分子名称: | (2~{S},4~{R})-1-[(2~{S})-2-(cyclobutylcarbonylamino)-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | 著者 | Gadd, M.S, Soares, P, Ciulli, A. | 登録日 | 2017-05-04 | 公開日 | 2017-09-20 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Group-Based Optimization of Potent and Cell-Active Inhibitors of the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase: Structure-Activity Relationships Leading to the Chemical Probe (2S,4R)-1-((S)-2-(1-Cyanocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (VH298). J. Med. Chem., 61, 2018
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