PDB: 12060 件ウェブページステータス検索Chemie searchBIRD

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7T7F	MA-1-206-OXA-23 25 minute complex 分子名称: (2R,4S)-2-(1,3-dihydroxypropan-2-yl)-4-{[(3R,5R)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3,4-dihydro-2H-pyrrole-5-carboxylic acid, Beta-lactamase OXA-23 著者 Smith, C.A, Stewart, N.K, Vakulenko, S.B. 登録日 2021-12-15 公開日 2022-05-18 最終更新日 2023-11-15 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 C6 Hydroxymethyl-Substituted Carbapenem MA-1-206 Inhibits the Major Acinetobacter baumannii Carbapenemase OXA-23 by Impeding Deacylation. Mbio, 13, 2022
7T7D	MA-1-206-OXA-23 30s complex 分子名称: (2R,4S)-2-(1,3-dihydroxypropan-2-yl)-4-{[(3R,5R)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3,4-dihydro-2H-pyrrole-5-carboxylic acid, Beta-lactamase OXA-23 著者 Smith, C.A, Stewart, N.K, Vakulenko, S.B. 登録日 2021-12-15 公開日 2022-05-18 最終更新日 2023-11-15 実験手法 X-RAY DIFFRACTION (2.65 Å) 主引用文献 C6 Hydroxymethyl-Substituted Carbapenem MA-1-206 Inhibits the Major Acinetobacter baumannii Carbapenemase OXA-23 by Impeding Deacylation. Mbio, 13, 2022
7T7E	MA-1-206-OXA-23 3 minute complex 分子名称: (2R,4S)-2-(1,3-dihydroxypropan-2-yl)-4-{[(3R,5R)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-3,4-dihydro-2H-pyrrole-5-carboxylic acid, Beta-lactamase OXA-23 著者 Smith, C.A, Stewart, N.K, Vakulenko, S.B. 登録日 2021-12-15 公開日 2022-05-18 最終更新日 2023-11-15 実験手法 X-RAY DIFFRACTION (2.4 Å) 主引用文献 C6 Hydroxymethyl-Substituted Carbapenem MA-1-206 Inhibits the Major Acinetobacter baumannii Carbapenemase OXA-23 by Impeding Deacylation. Mbio, 13, 2022
7AIS	Crystal structure of Torpedo Californica acetylcholinesterase in complex with 6-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)hexanamide 分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)hexanamide, Acetylcholinesterase, ... 著者 Coquelle, N, Colletier, J.P. 登録日 2020-09-28 公開日 2021-10-06 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (1.75 Å) 主引用文献 Discovery of a Potent Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase with Antioxidant Activity that Alleviates Alzheimer-like Pathology in Old APP/PS1 Mice. J.Med.Chem., 64, 2021
7AIY	Crystal structure of human butyrylcholinesterase in complex with 2-{1-[4-(12-Amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}-N-[4-hydroxy-3-methoxybenzyl]acetamide 分子名称: 2-{1-[4-(12-Amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}-N-[4-hydroxy-3-methoxybenzyl]acetamide, Cholinesterase 著者 Coquelle, N, Colletier, J.P. 登録日 2020-09-28 公開日 2021-10-06 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (2.937 Å) 主引用文献 Discovery of a Potent Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase with Antioxidant Activity that Alleviates Alzheimer-like Pathology in Old APP/PS1 Mice. J.Med.Chem., 64, 2021
6UWR	Clostridium difficile binary toxin translocase CDTb in asymmetric tetradecamer conformation 分子名称: ADP-ribosyltransferase binding component, CALCIUM ION 著者 Xu, X, Pozharski, E, des Georges, A. 登録日 2019-11-05 公開日 2020-01-22 最終更新日 2024-03-06 実験手法 ELECTRON MICROSCOPY (2.8 Å) 主引用文献 Structure of the cell-binding component of theClostridium difficilebinary toxin reveals a di-heptamer macromolecular assembly. Proc.Natl.Acad.Sci.USA, 117, 2020
7AIU	Crystal structure of Torpedo Californica acetylcholinesterase in complex with 8-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)octanamide 分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 8-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)octanamide, Acetylcholinesterase, ... 著者 Coquelle, N, Colletier, J.P. 登録日 2020-09-28 公開日 2021-10-06 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (1.996 Å) 主引用文献 Discovery of a Potent Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase with Antioxidant Activity that Alleviates Alzheimer-like Pathology in Old APP/PS1 Mice. J.Med.Chem., 64, 2021
4HW2	Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design 分子名称: 1,2-ETHANEDIOL, 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1, ... 著者 Zhao, B. 登録日 2012-11-07 公開日 2013-01-09 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (2.8 Å) 主引用文献 Discovery of potent myeloid cell leukemia 1 (Mcl-1) inhibitors using fragment-based methods and structure-based design. J.Med.Chem., 56, 2013
7AIW	Crystal structure of Torpedo Californica acetylcholinesterase in complex with (E)-10-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)-6-decenamide 分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... 著者 Coquelle, N, Colletier, J.P. 登録日 2020-09-28 公開日 2021-10-06 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 Discovery of a Potent Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase with Antioxidant Activity that Alleviates Alzheimer-like Pathology in Old APP/PS1 Mice. J.Med.Chem., 64, 2021
8GNG	Crystal structure of human adenosine A2A receptor in complex with istradefylline. 分子名称: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 8-[(~{E})-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methyl-purine-2,6-dione, Adenosine receptor A2a, ... 著者 Suzuki, M, Saito, J, Miyagi, H, Yasunaga, M. 登録日 2022-08-23 公開日 2023-03-22 最終更新日 2023-11-29 実験手法 X-RAY DIFFRACTION (3.2 Å) 主引用文献 In Vitro Pharmacological Profile of KW-6356, a Novel Adenosine A 2A Receptor Antagonist/Inverse Agonist. Mol.Pharmacol., 103, 2023
7AIX	Crystal structure of Torpedo Californica acetylcholinesterase in complex with 2-{1-[4-(12-Amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}-N-[4-hydroxy-3-methoxybenzyl]acetamide 分子名称: 2-{1-[4-(12-Amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}-N-[4-hydroxy-3-methoxybenzyl]acetamide, Acetylcholinesterase, CHLORIDE ION, ... 著者 Coquelle, N, Colletier, J.P. 登録日 2020-09-28 公開日 2021-10-06 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (1.86 Å) 主引用文献 Discovery of a Potent Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase with Antioxidant Activity that Alleviates Alzheimer-like Pathology in Old APP/PS1 Mice. J.Med.Chem., 64, 2021
7SYY	Hendra virus G protein head domain in complex with cross-neutralizing murine antibody hAH1.3 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, Antibody hAH1.3 Heavy Chain, ... 著者 Xu, K, Xu, Y. 登録日 2021-11-25 公開日 2022-06-01 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (2.74 Å) 主引用文献 Potent monoclonal antibody-mediated neutralization of a divergent Hendra virus variant. Proc.Natl.Acad.Sci.USA, 119, 2022
6UY4	Crystal structure of dihydroorotate dehydrogenase from Schistosoma mansoni 分子名称: 2-[(4-fluorophenyl)amino]-3-hydroxynaphthalene-1,4-dione, Dihydroorotate dehydrogenase, FLAVIN MONONUCLEOTIDE, ... 著者 Mori, R.M, Zapata, L.C.C, Nonato, M.C. 登録日 2019-11-11 公開日 2020-05-27 最終更新日 2023-10-11 実験手法 X-RAY DIFFRACTION (2.796 Å) 主引用文献 Structural basis for the function and inhibition of dihydroorotate dehydrogenase from Schistosoma mansoni. Febs J., 288, 2021
7SYZ	Hendra virus G protein head domain in complex with cross-neutralizing murine antibody hAH1.3 分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Antibody hAH1.3 Heavy Chain, Antibody hAH1.3 light chain, ... 著者 Xu, K, Xu, Y. 登録日 2021-11-25 公開日 2022-06-08 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (2.86 Å) 主引用文献 Potent monoclonal antibody-mediated neutralization of a divergent Hendra virus variant. Proc.Natl.Acad.Sci.USA, 119, 2022
6UZ6	Crystal structure of GLUN1/GLUN2A-4M mutant ligand-binding domain in complex with glycine and glutamate 分子名称: GLUTAMIC ACID, GLYCINE, Glutamate receptor ionotropic, ... 著者 Wang, J.X, Furukawa, H. 登録日 2019-11-14 公開日 2020-01-29 最終更新日 2023-10-11 実験手法 X-RAY DIFFRACTION (1.66 Å) 主引用文献 Structural basis of subtype-selective competitive antagonism for GluN2C/2D-containing NMDA receptors. Nat Commun, 11, 2020
7TA4	Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 9/10 分子名称: 3C-like proteinase, Nonstructural protein 9/10 著者 Shaqra, A.M, Schiffer, C.A. 登録日 2021-12-20 公開日 2022-06-22 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (1.78 Å) 主引用文献 Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance. Nat Commun, 13, 2022
8GNE	Crystal structure of human adenosine A2A receptor in complex with an insurmountable inverse agonist, KW-6356. 分子名称: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, Adenosine receptor A2a,Soluble cytochrome b562, ... 著者 Suzuki, M, Saito, J, Miyagi, H, Yasunaga, M. 登録日 2022-08-23 公開日 2023-03-22 最終更新日 2023-11-29 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 In Vitro Pharmacological Profile of KW-6356, a Novel Adenosine A 2A Receptor Antagonist/Inverse Agonist. Mol.Pharmacol., 103, 2023
7T70	Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 4/5 分子名称: 3C-like proteinase, DIMETHYL SULFOXIDE, GLYCEROL, ... 著者 Shaqra, A.M, Schiffer, C.A. 登録日 2021-12-14 公開日 2022-06-22 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (2.35 Å) 主引用文献 Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance. Nat Commun, 13, 2022
7T9Y	Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 8/9 分子名称: 3C-like proteinase, GLYCEROL, Nonstructural protein 8/9 著者 Shaqra, A.M, Schiffer, C.A. 登録日 2021-12-20 公開日 2022-06-22 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (2.18 Å) 主引用文献 Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance. Nat Commun, 13, 2022
6VH9	FphF, Staphylococcus aureus fluorophosphonate-binding serine hydrolases F, apo form 分子名称: Esterase family protein, SODIUM ION 著者 Fellner, M, Jamieson, S.A, Brewster, J.L, Mace, P.D. 登録日 2020-01-09 公開日 2020-09-16 最終更新日 2023-10-11 実験手法 X-RAY DIFFRACTION (1.71 Å) 主引用文献 Structural Basis for the Inhibitor and Substrate Specificity of the Unique Fph Serine Hydrolases of Staphylococcus aureus . Acs Infect Dis., 6, 2020
7TA7	Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 10/11 分子名称: 3C-like proteinase, GLYCEROL, Nonstructural protein 10/11 著者 Shaqra, A.M, Schiffer, C.A. 登録日 2021-12-20 公開日 2022-06-22 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (2.28 Å) 主引用文献 Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance. Nat Commun, 13, 2022
7T8R	Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 7/8 分子名称: 1,2-ETHANEDIOL, 3C-like proteinase, GLYCEROL, ... 著者 Shaqra, A.M, Schiffer, C.A. 登録日 2021-12-16 公開日 2022-06-22 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (1.74 Å) 主引用文献 Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance. Nat Commun, 13, 2022
7TB2	Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 12/13 分子名称: 3C-like proteinase, Nonstructural protein 12/13 著者 Shaqra, A.M, Schiffer, C.A. 登録日 2021-12-21 公開日 2022-06-22 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (1.8 Å) 主引用文献 Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance. Nat Commun, 13, 2022
7TBT	Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 13/14 分子名称: 3C-like proteinase, Nonstructural protein 13/14 著者 Shaqra, A.M, Schiffer, C.A. 登録日 2021-12-22 公開日 2022-06-22 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (2.45 Å) 主引用文献 Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance. Nat Commun, 13, 2022
7TC4	Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 15/16 分子名称: 3C-like proteinase, GLYCEROL, Nonstructural protein 15/16 著者 Shaqra, A.M, Schiffer, C.A. 登録日 2021-12-22 公開日 2022-06-22 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (1.94 Å) 主引用文献 Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance. Nat Commun, 13, 2022

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