5QTY
 
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-15-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecine-2-carboxylate | | 分子名称: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | 著者 | Sheriff, S. | | 登録日 | 2019-11-13 | | 公開日 | 2020-01-29 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | | 主引用文献 | Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa.
Bioorg.Med.Chem.Lett., 30, 2020
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8UAC
 | | CATHEPSIN L IN COMPLEX WITH AC1115 | | 分子名称: | Cathepsin L, N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide | | 著者 | Chao, A, DuPrez, K.T, Han, F.Q. | | 登録日 | 2023-09-20 | | 公開日 | 2024-02-07 | | 最終更新日 | 2024-08-21 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Olgotrelvir, a dual inhibitor of SARS-CoV-2 M pro and cathepsin L, as a standalone antiviral oral intervention candidate for COVID-19.
Med, 5, 2024
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8UAB
 | | SARS-CoV-2 main protease (Mpro) complex with AC1115 | | 分子名称: | 3C-like proteinase nsp5, N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide | | 著者 | DuPrez, K.T, Chao, A, Han, F.Q. | | 登録日 | 2023-09-20 | | 公開日 | 2024-02-07 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.781 Å) | | 主引用文献 | Olgotrelvir, a dual inhibitor of SARS-CoV-2 M pro and cathepsin L, as a standalone antiviral oral intervention candidate for COVID-19
Med, 5, 2024
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6MNL
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8JIL
 | | Cryo-EM structure of niacin bound ketone body receptor HCAR2-Gi signaling complex | | 分子名称: | CHOLESTEROL, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | 著者 | Zhao, C, Tian, X.W, Liu, Y, Cheng, L, Yan, W, Shao, Z.H. | | 登録日 | 2023-05-26 | | 公開日 | 2023-09-06 | | 最終更新日 | 2024-10-23 | | 実験手法 | ELECTRON MICROSCOPY (3.5 Å) | | 主引用文献 | Biased allosteric activation of ketone body receptor HCAR2 suppresses inflammation.
Mol.Cell, 83, 2023
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8JII
 | | Cryo-EM structure of compound 9n and niacin bound ketone body receptor HCAR2-Gi signaling complex | | 分子名称: | 7-methyl-N-[(2R)-1-phenoxypropan-2-yl]-3-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide, CHOLESTEROL, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | 著者 | Zhao, C, Tian, X.W, Liu, Y, Cheng, L, Yan, W, Shao, Z.H. | | 登録日 | 2023-05-26 | | 公開日 | 2023-09-06 | | 最終更新日 | 2024-10-30 | | 実験手法 | ELECTRON MICROSCOPY (3.17 Å) | | 主引用文献 | Biased allosteric activation of ketone body receptor HCAR2 suppresses inflammation.
Mol.Cell, 83, 2023
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8JHY
 | | Cryo-EM structure of compound 9n bound ketone body receptor HCAR2-Gi signaling complex | | 分子名称: | 7-methyl-N-[(2R)-1-phenoxypropan-2-yl]-3-(4-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide, CHOLESTEROL, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | 著者 | Zhao, C, Tian, X.W, Liu, Y, Cheng, L, Yan, W, Shao, Z.H. | | 登録日 | 2023-05-25 | | 公開日 | 2023-09-06 | | 最終更新日 | 2024-10-30 | | 実験手法 | ELECTRON MICROSCOPY (2.87 Å) | | 主引用文献 | Biased allosteric activation of ketone body receptor HCAR2 suppresses inflammation.
Mol.Cell, 83, 2023
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8JIM
 | | Cryo-EM structure of MMF bound ketone body receptor HCAR2-Gi signaling complex | | 分子名称: | (2Z)-4-methoxy-4-oxobut-2-enoic acid, CHOLESTEROL, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | 著者 | Zhao, C, Tian, X.W, Liu, Y, Cheng, L, Yan, W, Shao, Z.H. | | 登録日 | 2023-05-26 | | 公開日 | 2023-09-06 | | 最終更新日 | 2023-09-27 | | 実験手法 | ELECTRON MICROSCOPY (2.98 Å) | | 主引用文献 | Biased allosteric activation of ketone body receptor HCAR2 suppresses inflammation.
Mol.Cell, 83, 2023
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4HKF
 | | Crystal structure of Danio rerio MEC-17 catalytic domain in complex with acetyl-CoA | | 分子名称: | ACETYL COENZYME *A, Alpha-tubulin N-acetyltransferase, SULFATE ION | | 著者 | Li, W, Zhong, C, Sun, B, Xu, S, Zhang, T, Ding, J. | | 登録日 | 2012-10-15 | | 公開日 | 2012-12-12 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Molecular basis of the acetyltransferase activity of MEC-17 towards alpha- tubulin
Cell Res., 22, 2012
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5TKT
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((12E,15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,12,16(19)-HEXAEN-5-YL)CARBAMATE | | 分子名称: | 1,2-ETHANEDIOL, Factor XIa (Light Chain), METHYL ((12E,15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2, ... | | 著者 | Sheriff, S. | | 登録日 | 2016-10-07 | | 公開日 | 2017-03-01 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.12 Å) | | 主引用文献 | Structure-Based Design of Macrocyclic Factor XIa Inhibitors: Discovery of the Macrocyclic Amide Linker.
J. Med. Chem., 60, 2017
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6AX3
 | | Complex structure of JMJD5 and Symmetric Dimethyl-Arginine (SDMA) | | 分子名称: | 2-OXOGLUTARIC ACID, Lysine-specific demethylase 8, N3, ... | | 著者 | Lee, S, Liu, H, Wang, Y, Dai, S, Zhang, G. | | 登録日 | 2017-09-06 | | 公開日 | 2018-02-28 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Specific Recognition of Arginine Methylated Histone Tails by JMJD5 and JMJD7.
Sci Rep, 8, 2018
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5TKS
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR ((15S)-18-CHLORO- 15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2- PROPENOYL)AMINO)-17,19-DIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE | | 分子名称: | ((15S)-18-CHLORO- 15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2- PROPENOYL)AMINO)-17,19-DIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE, 1,2-ETHANEDIOL, Coagulation factor XI, ... | | 著者 | Sheriff, S. | | 登録日 | 2016-10-07 | | 公開日 | 2017-03-01 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Structure-Based Design of Macrocyclic Factor XIa Inhibitors: Discovery of the Macrocyclic Amide Linker.
J. Med. Chem., 60, 2017
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5TKU
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE | | 分子名称: | 1,2-ETHANEDIOL, Factor XIa (Light Chain), METHYL ((15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]N ONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE, ... | | 著者 | Sheriff, S. | | 登録日 | 2016-10-07 | | 公開日 | 2017-03-01 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.12 Å) | | 主引用文献 | Structure-Based Design of Macrocyclic Factor XIa Inhibitors: Discovery of the Macrocyclic Amide Linker.
J. Med. Chem., 60, 2017
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7XFG
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6J04
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7XEZ
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5H7P
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5Y7L
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4TY7
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4TY6
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7WPO
 | | Structure of NeoCOV RBD binding to Bat37 ACE2 | | 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, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Cao, L, Wang, X, Tortorici, M.A, Veesler, D. | | 登録日 | 2022-01-24 | | 公開日 | 2022-11-30 | | 最終更新日 | 2023-03-15 | | 実験手法 | ELECTRON MICROSCOPY (3.5 Å) | | 主引用文献 | Close relatives of MERS-CoV in bats use ACE2 as their functional receptors.
Nature, 612, 2022
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7WPZ
 | | Structure of PDF-2180-COV RBD binding to Bat37 ACE2 | | 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, Angiotensin-converting enzyme, ... | | 著者 | Cao, L, Wang, X, Tortorici, M.A, Veesler, D. | | 登録日 | 2022-01-24 | | 公開日 | 2022-11-30 | | 最終更新日 | 2024-10-16 | | 実験手法 | ELECTRON MICROSCOPY (3.8 Å) | | 主引用文献 | Close relatives of MERS-CoV in bats use ACE2 as their functional receptors.
Nature, 612, 2022
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4MC2
 | | HIV protease in complex with SA525P | | 分子名称: | (3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4R)-4-tert-butyl-7-fluoro-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate, CHLORIDE ION, Protease | | 著者 | Ganguly, A.K, Alluri, S.S, Wang, C, Caroccia, D, Biswas, D, Kang, E, Zhang, L, Carroll, S.S, Burlein, C, Munshi, V, Orth, P, Strickland, C. | | 登録日 | 2013-08-21 | | 公開日 | 2014-04-02 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.56 Å) | | 主引用文献 | Structural Optimization of Cyclic Sulfonamide based Novel HIV-1 Protease Inhibitors to Pico Molar Affinities guided by X-ray Crystallographic Analysis
Tetrahedron, 2014
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4MC6
 | | HIV protease in complex with SA499 | | 分子名称: | 1,2-ETHANEDIOL, 1-tert-butyl-3-{(2S,3R)-4-[(4R)-7-fluoro-1,1-dioxido-4-(propan-2-yl)-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}urea, CHLORIDE ION, ... | | 著者 | Ganguly, A.K, Alluri, S.S, Wang, C, Antropow, A, White, A, Caroccia, D, Biswas, D, Kang, E, Zhang, L, Carroll, S.S, Burlein, C, Munshi, V, Orth, P, Strickland, C. | | 登録日 | 2013-08-21 | | 公開日 | 2014-04-02 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.31 Å) | | 主引用文献 | Structural Optimization of Cyclic Sulfonamide based Novel HIV-1 Protease Inhibitors to Pico Molar Affinities guided by X-ray Crystallographic Analysis
Tetrahedron, 2014
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4MC1
 | | HIV protease in complex with SA526P | | 分子名称: | (3S)-tetrahydrofuran-3-yl {(2S,3R)-4-[(4S)-4-tert-butyl-7-fluoro-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate, CHLORIDE ION, Protease | | 著者 | Ganguly, A.K, Alluri, S.S, Wang, C, Antropow, A, White, A, Caroccia, D, Biswas, D, Kang, E, Zhang, L, Carroll, S.S, Burlein, C, Munshi, V, Orth, P, Strickland, C. | | 登録日 | 2013-08-21 | | 公開日 | 2014-04-02 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.39 Å) | | 主引用文献 | Structural Optimization of Cyclic Sulfonamide based Novel HIV-1 Protease Inhibitors to Pico Molar Affinities guided by X-ray Crystallographic Analysis
Tetrahedron, 2014
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