6XG7
| 1.3 A Resolution Structure of the of the NHL Repeat Region of D. melanogaster Thin | 分子名称: | SULFATE ION, TETRAETHYLENE GLYCOL, Thin, ... | 著者 | Kashipathy, M.M, Lovell, S, Battaile, K.P, Bawa, S, Geisbrecht, E.R. | 登録日 | 2020-06-17 | 公開日 | 2020-12-16 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | Costameric integrin and sarcoglycan protein levels are altered in a Drosophila model for Limb-girdle muscular dystrophy type 2H. Mol.Biol.Cell, 32, 2021
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7M03
| Structure of SARS-CoV-2 3CL protease in complex with inhibitor 18c | 分子名称: | (1R,2S)-2-((S)-2-((((3-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((3-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase | 著者 | Kashipathy, M.M, Lovell, S, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O. | 登録日 | 2021-03-10 | 公開日 | 2021-03-24 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies. J.Med.Chem., 64, 2021
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6W2A
| 1.65 A resolution structure of SARS-CoV 3CL protease in complex with inhibitor 7j | 分子名称: | (1S,2S)-2-[(N-{[(4,4-difluorocyclohexyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, Replicase polyprotein 1a, [4,4-bis(fluoranyl)cyclohexyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate | 著者 | Kashipathy, M.M, Lovell, S, Battaile, K.P, Rathnayake, A.D, Zheng, J, Kim, Y, Nguyen, H.N, Chang, K.O, Groutas, W.C. | 登録日 | 2020-03-05 | 公開日 | 2020-08-12 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | 3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice. Sci Transl Med, 12, 2020
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7LKS
| 1.70 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 2f | 分子名称: | (1R,2S)-2-((S)-2-(((((1R,2S,4S)-bicyclo[2.2.1]heptan-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-(((((1R,2S,4S)-bicyclo[2.2.1]heptan-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase, ... | 著者 | Kashipathy, M.M, Lovell, S, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Nguyen, H.N, Baird, M.A, Kim, Y, Shadipeni, N, Chang, K.O, Groutas, W.C. | 登録日 | 2021-02-02 | 公開日 | 2021-02-17 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Structure-Guided Design of Conformationally Constrained Cyclohexane Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3CL Protease. J.Med.Chem., 64, 2021
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7LKT
| 1.50 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 2k | 分子名称: | (1R,2S)-2-((S)-2-(((adamantan-1-ylmethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-(((adamantan-1-ylmethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase, ... | 著者 | Kashipathy, M.M, Lovell, S, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Nguyen, H.N, Baird, M.A, Kim, Y, Shadipeni, N, Chang, K.O, Groutas, W.C. | 登録日 | 2021-02-02 | 公開日 | 2021-02-17 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Structure-Guided Design of Conformationally Constrained Cyclohexane Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3CL Protease. J.Med.Chem., 64, 2021
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6XMK
| 1.70 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 7j | 分子名称: | (1S,2S)-2-[(N-{[(4,4-difluorocyclohexyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, TETRAETHYLENE GLYCOL | 著者 | Lovell, S, Kashipathy, M.M, Battaile, K.P, Rathnayake, A.D, Zheng, J, Kim, Y, Nguyen, H.N, Chang, K.O, Groutas, W.C. | 登録日 | 2020-06-30 | 公開日 | 2020-07-08 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | 3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice. Sci Transl Med, 12, 2020
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6NTY
| 2.1 A resolution structure of the Musashi-2 (Msi2) RNA recognition motif 1 (RRM1) domain | 分子名称: | PHOSPHATE ION, RNA-binding protein Musashi homolog 2 | 著者 | Lovell, S, Kashipathy, M.M, Battaile, K.P, Lan, L, Xiaoqing, W, Cooper, A, Gao, F.P, Xu, L. | 登録日 | 2019-01-30 | 公開日 | 2019-10-23 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Crystal and solution structures of human oncoprotein Musashi-2 N-terminal RNA recognition motif 1. Proteins, 88, 2020
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6NKL
| 2.2 A resolution structure of VapBC-1 from nontypeable Haemophilus influenzae | 分子名称: | Antitoxin VapB1, Ribonuclease VapC | 著者 | Lovell, S, Kashipathy, M.M, Battaile, K.P, Molinaro, A.L, Daines, D.A. | 登録日 | 2019-01-07 | 公開日 | 2019-04-10 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Crystal Structure of VapBC-1 from Nontypeable Haemophilus influenzae and the Effect of PIN Domain Mutations on Survival during Infection. J.Bacteriol., 201, 2019
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7T41
| Structure of MERS 3CL protease in complex with inhibitor 14c | 分子名称: | (1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid, 3C-like proteinase | 著者 | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O. | 登録日 | 2021-12-09 | 公開日 | 2021-12-22 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease. J.Med.Chem., 65, 2022
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7T4B
| Structure of SARS-CoV-2 3CL protease in complex with inhibitor 14c | 分子名称: | (1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid, 3C-like proteinase, ... | 著者 | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O. | 登録日 | 2021-12-09 | 公開日 | 2021-12-22 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease. J.Med.Chem., 65, 2022
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7T45
| Structure of SARS-CoV-2 3CL protease in complex with inhibitor 7c | 分子名称: | (1S,2S)-2-{[N-({[7-(tert-butoxycarbonyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, TETRAETHYLENE GLYCOL | 著者 | Lovell, S, Kashipathy, M.M, Battaile, K.P, Kankanamalage, A.C.G, Kim, Y, Groutas, W.C, Chang, K.O. | 登録日 | 2021-12-09 | 公開日 | 2021-12-22 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease. J.Med.Chem., 65, 2022
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8TGB
| Crystal structure of root lateral formation protein (RLF) b5-domain from Oryza sativa | 分子名称: | PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION, root lateral formation protein (RLF) | 著者 | Lovell, S, Kashipathy, M.M, Battaile, K.P, Benson, D.R. | 登録日 | 2023-07-12 | 公開日 | 2023-12-13 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | The N-terminal intrinsically disordered region of Ncb5or docks with the cytochrome b 5 core to form a helical motif that is of ancient origin. Proteins, 92, 2024
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8FFA
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8G0F
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8G0G
| Crystal structure of diphtheria toxin H223Q/H257Q double mutant (pH 4.5) | 分子名称: | ADENYLYL-3'-5'-PHOSPHO-URIDINE-3'-MONOPHOSPHATE, Diphtheria toxin | 著者 | Lovell, S, Kashipathy, M.M, Battaile, K.P, Ladokhin, A.S. | 登録日 | 2023-01-31 | 公開日 | 2023-07-05 | 最終更新日 | 2023-08-09 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Histidine Protonation and Conformational Switching in Diphtheria Toxin Translocation Domain. Toxins, 15, 2023
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8FFC
| Crystal structure of iron bound Dps protein (PA0962) from Pseudomonas aeruginosa (cubic form) | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, FE (II) ION, Probable dna-binding stress protein | 著者 | Lovell, S, Kashipathy, M.M, Battaile, K.P, Rivera, M. | 登録日 | 2022-12-08 | 公開日 | 2023-03-08 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Pseudomonas aeruginosa Dps (PA0962) Functions in H 2 O 2 Mediated Oxidative Stress Defense and Exhibits In Vitro DNA Cleaving Activity. Int J Mol Sci, 24, 2023
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8FFB
| Crystal structure of iron bound Dps protein (PA0962) from Pseudomonas aeruginosa (orthorhombic form) | 分子名称: | FE (II) ION, Probable dna-binding stress protein | 著者 | Lovell, S, Kashipathy, M.M, Battaile, K.P, Rivera, M. | 登録日 | 2022-12-08 | 公開日 | 2023-03-08 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | Pseudomonas aeruginosa Dps (PA0962) Functions in H 2 O 2 Mediated Oxidative Stress Defense and Exhibits In Vitro DNA Cleaving Activity. Int J Mol Sci, 24, 2023
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8FF9
| Crystal structure of Apo Dps protein (PA0962) from Pseudomonas aeruginosa (orthorhombic form) | 分子名称: | CHLORIDE ION, Probable dna-binding stress protein, SODIUM ION, ... | 著者 | Lovell, S, Kashipathy, M.M, Battaile, K.P, Rivera, M. | 登録日 | 2022-12-08 | 公開日 | 2023-03-08 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Pseudomonas aeruginosa Dps (PA0962) Functions in H 2 O 2 Mediated Oxidative Stress Defense and Exhibits In Vitro DNA Cleaving Activity. Int J Mol Sci, 24, 2023
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7TPM
| Structure of the outer-membrane lipoprotein carrier protein (LolA) from Borrelia burgdorferi | 分子名称: | 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, CHLORIDE ION, Outer membrane lipoprotein carrier protein LolA, ... | 著者 | Lovell, S, Kashipathy, M.M, Battaile, K.P, Zueckert, W.R. | 登録日 | 2022-01-25 | 公開日 | 2023-03-15 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Structure of the outer-membrane lipoprotein carrier protein (LolA) from Borrelia burgdorferi To be published
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8UA2
| Crystal Structure of infected cell protein 0 (ICP0) from herpes simplex virus 1 (proteolyzed fragment) | 分子名称: | IODIDE ION, RL2 | 著者 | Lovell, S, Kashipathy, M, Battaile, K.P, Cooper, A, Davido, D. | 登録日 | 2023-09-20 | 公開日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | 主引用文献 | HSV-1 ICP0 dimer domain adopts a novel beta-barrel fold. Proteins, 2024
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8UA5
| Crystal Structure of infected cell protein 0 (ICP0) from herpes simplex virus 1 (A636-Q776) | 分子名称: | CHLORIDE ION, GLYCEROL, IODIDE ION, ... | 著者 | Lovell, S, Kashipathy, M, Battaile, K.P, Cooper, A, Davido, D. | 登録日 | 2023-09-20 | 公開日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | 主引用文献 | HSV-1 ICP0 dimer domain adopts a novel beta-barrel fold. Proteins, 2024
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7TQ2
| Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 1c | 分子名称: | 3C-like proteinase, N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[(1R,2R)-2-phenylcyclopropyl]methoxy}carbonyl)-L-leucinamide | 著者 | Lovell, S, Kashipathy, M.M, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | 登録日 | 2022-01-26 | 公開日 | 2022-06-22 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies. Acs Pharmacol Transl Sci, 6, 2023
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8G1W
| Crystal Structure Matriptase (C731S) in Complex with Inhibitor VD4162B | 分子名称: | CHLORIDE ION, Cyclic peptide inhibitor (ACE)Y(DTR)(NLE)(KCM), Cyclic peptide inhibitor (ACE)Y(DTR)(NLE)(THZ), ... | 著者 | Lovell, S, Kashipathy, M.M, Battaile, K.P, Janetka, J.W. | 登録日 | 2023-02-03 | 公開日 | 2024-02-07 | 最終更新日 | 2024-04-10 | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | 主引用文献 | Mechanism-Based Macrocyclic Inhibitors of Serine Proteases. J.Med.Chem., 67, 2024
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7M02
| Structure of SARS-CoV-2 3CL protease in complex with inhibitor 17c | 分子名称: | (1R,2S)-2-((S)-2-((((2-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((2-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid, 3C-like proteinase, ... | 著者 | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O. | 登録日 | 2021-03-10 | 公開日 | 2021-03-24 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies. J.Med.Chem., 64, 2021
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7LZW
| Structure of SARS-CoV-2 3CL protease in complex with inhibitor 20b (deuterated analog of 19b) | 分子名称: | (1R,2S)-2-((S)-2-((((4-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((4-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase | 著者 | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O. | 登録日 | 2021-03-10 | 公開日 | 2021-03-24 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies. J.Med.Chem., 64, 2021
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