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PDB: 12895 件
7K1V
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Partial open state of Mycobacterium tuberculosis zinc metalloprotease 1
分子名称: Zinc metalloprotease
著者Mancl, J.M, Liang, W.G, Zhao, M, Tang, W.
登録日2020-09-08
公開日2020-12-23
最終更新日2024-03-06
実験手法ELECTRON MICROSCOPY (4.6 Å)
主引用文献Structural analysis of Mycobacterium tuberculosis M13 metalloprotease Zmp1 open states.
Structure, 29, 2021
7JP0
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Crystal structure of Mpro with inhibitor r1
分子名称: 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(benzyloxy)carbonyl]-L-valyl-N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
著者Yang, K, Liu, W.
登録日2020-08-07
公開日2021-10-13
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Crystal structure of Mpro with inhibitor r1
To Be Published
7JPZ
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Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI1
分子名称: (phenylmethyl) N-[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]carbamate, 3C-like proteinase
著者Yang, K, Liu, W.
登録日2020-08-10
公開日2020-12-23
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021
7JQ5
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Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI8
分子名称: 3C-like proteinase, N-[(BENZYLOXY)CARBONYL]-O-(TERT-BUTYL)-L-THREONYL-3-CYCLOHEXYL-N-[(1S)-2-HYDROXY-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}ETHYL]-L-ALANINAMIDE
著者Yang, K, Liu, W.
登録日2020-08-10
公開日2020-12-23
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021
7JYS
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hALK in complex with 3-(3-chlorophenyl)-5-methyl-1H-pyrazole
分子名称: 1,2-ETHANEDIOL, 3-(3-chlorophenyl)-5-methyl-1H-pyrazole, ALK tyrosine kinase receptor
著者McGrath, A.P, Zou, H, Lane, W, Saikatendu, K.
登録日2020-08-31
公開日2021-01-20
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.22 Å)
主引用文献Discovery of Novel and Highly Selective Cyclopropane ALK Inhibitors through a Fragment-Assisted, Structure-Based Drug Design.
Acs Omega, 5, 2020
7JQ3
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Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI6
分子名称: 3C-like proteinase, N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
著者Yang, K, Liu, W.
登録日2020-08-10
公開日2020-12-23
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021
7KTY
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Data clustering and dynamics of chymotrypsinogen average structure
分子名称: Chymotrypsinogen A, SULFATE ION
著者Nguyen, T, Phan, K.L, Kreitler, D.F, Andrews, L.C, Gabelli, S.B, Kozakov, D, Jakoncic, J, Shi, W, Sweet, R.M, Soares, A.S, Bernstein, H.J.
登録日2020-11-24
公開日2021-03-10
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献A simple technique to classify diffraction data from dynamic proteins according to individual polymorphs.
Acta Crystallogr D Struct Biol, 78, 2022
7JPY
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Crystal structure of the SARS-CoV-2 main protease in its apo-form
分子名称: 3C-like proteinase
著者Yang, K, Liu, W.
登録日2020-08-10
公開日2020-12-23
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021
7JQ4
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Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI7
分子名称: 3C-like proteinase, N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide
著者Yang, K, Liu, W.
登録日2020-08-10
公開日2020-12-23
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021
7JYT
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hALK in complex with 3-(3-methyl-1H-pyrazol-5-yl)pyridine
分子名称: 3-(3-methyl-1H-pyrazol-5-yl)pyridine, ALK tyrosine kinase receptor, GLYCEROL
著者McGrath, A.P, Zou, H, Lane, W, Saikatendu, K.
登録日2020-08-31
公開日2021-01-20
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Discovery of Novel and Highly Selective Cyclopropane ALK Inhibitors through a Fragment-Assisted, Structure-Based Drug Design.
Acs Omega, 5, 2020
7JQ0
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BU of 7jq0 by Molmil
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI3
分子名称: 3C-like proteinase, N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
著者Yang, K, Liu, W.
登録日2020-08-10
公開日2020-12-23
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021
7JY4
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hALK in complex with ((1S,2S)-1-(2,4-difluorophenyl)-2-(2-(3-methyl-1H-pyrazol-5-yl)-4-(trifluoromethyl)phenoxy)cyclopropyl)methanamine
分子名称: 1-{(1S,2S)-1-(2,4-difluorophenyl)-2-[2-(3-methyl-1H-pyrazol-5-yl)-4-(trifluoromethyl)phenoxy]cyclopropyl}methanamine, ALK tyrosine kinase receptor
著者McGrath, A.P, Zou, H, Lane, W, Saikatendu, K.
登録日2020-08-28
公開日2021-01-20
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.42 Å)
主引用文献Discovery of Novel and Highly Selective Cyclopropane ALK Inhibitors through a Fragment-Assisted, Structure-Based Drug Design.
Acs Omega, 5, 2020
7JQ1
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BU of 7jq1 by Molmil
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI4
分子名称: 3C-like proteinase, N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]propan-2-yl}-L-phenylalaninamide
著者Yang, K, Liu, W.
登録日2020-08-10
公開日2020-12-23
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021
7L4W
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BU of 7l4w by Molmil
Crystal structure of human monoacylglycerol lipase in complex with compound 2d
分子名称: (2s,4R)-2-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl}-7-oxa-5-azaspiro[3.4]octan-6-one, Monoglyceride lipase
著者Qin, L, Gay, S.C, Lane, W, Skene, R.J.
登録日2020-12-21
公開日2021-08-11
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Design and Synthesis of Novel Spiro Derivatives as Potent and Reversible Monoacylglycerol Lipase (MAGL) Inhibitors: Bioisosteric Transformation from 3-Oxo-3,4-dihydro-2 H -benzo[ b ][1,4]oxazin-6-yl Moiety.
J.Med.Chem., 64, 2021
7L4U
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Crystal structure of human monoacylglycerol lipase in complex with compound 1h
分子名称: (5S)-5-(3-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidin-1-yl}-3-oxopropyl)pyrrolidin-2-one, CHLORIDE ION, Monoglyceride lipase
著者Qin, L, Lane, W, Skene, R.J, Dougan, D.
登録日2020-12-21
公開日2021-08-11
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Design and Synthesis of Novel Spiro Derivatives as Potent and Reversible Monoacylglycerol Lipase (MAGL) Inhibitors: Bioisosteric Transformation from 3-Oxo-3,4-dihydro-2 H -benzo[ b ][1,4]oxazin-6-yl Moiety.
J.Med.Chem., 64, 2021
7L4T
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BU of 7l4t by Molmil
Crystal structure of human monoacylglycerol lipase in complex with compound 1
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 6-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl}-2H-1,4-benzoxazin-3(4H)-one, ACETATE ION, ...
著者Qin, L, Gay, S.C, Lane, W, Skene, R.J.
登録日2020-12-21
公開日2021-08-11
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Design and Synthesis of Novel Spiro Derivatives as Potent and Reversible Monoacylglycerol Lipase (MAGL) Inhibitors: Bioisosteric Transformation from 3-Oxo-3,4-dihydro-2 H -benzo[ b ][1,4]oxazin-6-yl Moiety.
J.Med.Chem., 64, 2021
7L50
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Crystal structure of human monoacylglycerol lipase in complex with compound 4f
分子名称: (2s,4R)-2-{3-[(3-chloro-4-methylphenyl)methoxy]azetidine-1-carbonyl}-7-oxa-5-azaspiro[3.4]octan-6-one, ACETATE ION, Monoglyceride lipase
著者Qin, L, Lane, W, Skene, R.J.
登録日2020-12-21
公開日2021-08-11
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Design and Synthesis of Novel Spiro Derivatives as Potent and Reversible Monoacylglycerol Lipase (MAGL) Inhibitors: Bioisosteric Transformation from 3-Oxo-3,4-dihydro-2 H -benzo[ b ][1,4]oxazin-6-yl Moiety.
J.Med.Chem., 64, 2021
7JYR
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hALK in complex with 1-[(1R,2R)-1-(2,4-difluorophenyl)-2-[2-(5-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)phenoxy]cyclopropyl]methanamine
分子名称: 1,2-ETHANEDIOL, 4-{[(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]oxy}-3-(5-methyl-1H-pyrazol-3-yl)benzonitrile, ALK tyrosine kinase receptor
著者McGrath, A.P, Zou, H, Lane, W, Saikatendu, K.
登録日2020-08-31
公開日2021-01-20
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.32 Å)
主引用文献Discovery of Novel and Highly Selective Cyclopropane ALK Inhibitors through a Fragment-Assisted, Structure-Based Drug Design.
Acs Omega, 5, 2020
7K6Q
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Active state Dot1 bound to the H4K16ac nucleosome
分子名称: DNA (146-MER), Histone H2A type 1, Histone H2B 1.1, ...
著者Valencia-Sanchez, M.I, De Ioannes, P.E, Miao, W, Truong, D.M, Lee, R, Armache, J.-P, Boeke, J.D, Armache, K.-J.
登録日2020-09-21
公開日2021-02-10
実験手法ELECTRON MICROSCOPY (3.1 Å)
主引用文献Regulation of the Dot1 histone H3K79 methyltransferase by histone H4K16 acetylation.
Science, 371, 2021
7K6P
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Active state Dot1 bound to the unacetylated H4 nucleosome
分子名称: DNA (146-MER), Histone H2A type 1, Histone H2B 1.1, ...
著者Valencia-Sanchez, M.I, De Ioannes, P.E, Miao, W, Truong, D.M, Lee, R, Armache, J.-P, Boeke, J.D, Armache, K.-J.
登録日2020-09-21
公開日2021-02-10
最終更新日2024-03-06
実験手法ELECTRON MICROSCOPY (3.2 Å)
主引用文献Regulation of the Dot1 histone H3K79 methyltransferase by histone H4K16 acetylation.
Science, 371, 2021

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