2R5T
 
 | | Crystal Structure of Inactive Serum and Glucocorticoid- Regulated Kinase 1 in Complex with AMP-PNP | | 分子名称: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, SULFATE ION, ... | | 著者 | Zhao, B, Lehr, R, Smallwood, A.M, Ho, T.F, Maley, K, Randall, T, Head, M.S, Koretke, K.K, Schnackenberg, C.G. | | 登録日 | 2007-09-04 | | 公開日 | 2008-09-09 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Crystal structure of the kinase domain of serum and glucocorticoid-regulated kinase 1 in complex with AMP PNP.
Protein Sci., 16, 2007
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1LXC
 | | Crystal Structure of E. Coli Enoyl Reductase-NAD+ with a Bound Acrylamide Inhibitor | | 分子名称: | 3-(6-AMINOPYRIDIN-3-YL)-N-METHYL-N-[(1-METHYL-1H-INDOL-2-YL)METHYL]ACRYLAMIDE, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | 著者 | Miller, W.H, Seefeld, M.A, Newlander, K.A, Uzinskas, I.N, Burgess, W.J, Heerding, D.A, Yuan, C.C.K, Head, M.S, Payne, D.J, Rittenhouse, S.F, Moore, T.D, Pearson, S.C, Dewolf, V, Berry, W.E, Keller, P.M, Polizzi, B.J, Qiu, X, Janson, C.A, Huffman, W.F. | | 登録日 | 2002-06-05 | | 公開日 | 2002-09-04 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Discovery of aminopyridine-based inhibitors of bacterial enoyl-ACP reductase (FabI).
J.Med.Chem., 45, 2002
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1MFP
 | | E. coli Enoyl Reductase in complex with NAD and SB611113 | | 分子名称: | (E)-N-METHYL-N-(1-METHYL-1H-INDOL-3-YLMETHYL)-3-(7-OXO-5,6,7,8-TETRAHYDRO-[1,8]NAPHTHYRIDIN-3-YL)-ACRYLAMIDE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SULFATE ION, ... | | 著者 | Seefeld, M.A, Miller, W.H, Newlander, K.A, Burgess, W.J, DeWolf Jr, W.E, Elkins, P.A, Head, M.S, Jakas, D.R, Janson, C.A, Keller, P.M, Manley, P.J, Moore, T.D, Payne, D.J, Pearson, S, Polizzi, B.J, Qiu, X, Rittenhouse, S.F, Uzinskas, I.N, Wallis, N.G, Huffman, W.F. | | 登録日 | 2002-08-13 | | 公開日 | 2003-05-06 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (2.33 Å) | | 主引用文献 | Indole Naphthyridinones as Inhibitors of Bacterial Enoyl-ACP Reductases FabI and FabK
J.MED.CHEM., 46, 2003
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1MZS
 | | CRYSTAL STRUCTURE OF BETA-KETOACYL-ACP SYNTHASE III WITH BOUND dichlorobenzyloxy-indole-carboxylic acid inhibitor | | 分子名称: | 1-(5-CARBOXYPENTYL)-5-(2,6-DICHLOROBENZYLOXY)-1H-INDOLE-2-CARBOXYLIC ACID, 3-oxoacyl-[acyl-carrier-protein] synthase III, PHOSPHATE ION | | 著者 | Daines, R.A, Pendrak, I, Sham, K, Van Aller, G.S, Konstantinidis, A.K, Lonsdale, J.T, Janson, C.A, Qui, X, Brandt, M, Silverman, C, Head, M.S. | | 登録日 | 2002-10-09 | | 公開日 | 2002-11-13 | | 最終更新日 | 2017-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | First X-ray cocrystal structure of a bacterial FabH condensing enzyme and a small molecule inhibitor achieved using rational design and homology modeling
J.Med.Chem., 46, 2003
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7MNG
 | | Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor VBY-825 (Partial Occupancy) | | 分子名称: | (2R,3S)-N-cyclopropyl-3-{[(2R)-3-(cyclopropylmethanesulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanoyl]amino}-2-hydroxypentanamide (non-preferred name), 3C-like proteinase, DIMETHYL SULFOXIDE | | 著者 | Andi, B, Kumaran, D, Soares, A.S, Kreitler, D.F, Shi, W, Jakoncic, J, Fuchs, M.R, Keereetaweep, J, Shanklin, J, McSweeney, S. | | 登録日 | 2021-04-30 | | 公開日 | 2021-05-12 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease.
Sci Rep, 12, 2022
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7MRR
 | | Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor Leupeptin | | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, LEUPEPTIN | | 著者 | Andi, B, Kumaran, D, Soares, A.S, Kreitler, D.F, Shi, W, Jakoncic, J, Fuchs, M.R, Keereetaweep, J, Shanklin, J, McSweeney, S. | | 登録日 | 2021-05-08 | | 公開日 | 2021-05-19 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.32 Å) | | 主引用文献 | Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease.
Sci Rep, 12, 2022
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2FTD
 | | Crystal structure of Cathepsin K complexed with 7-Methyl-Substituted Azepan-3-one compound | | 分子名称: | Cathepsin K, N-[(1S)-1-({[(3S,4S,7R)-3-HYDROXY-7-METHYL-1-(PYRIDIN-2-YLSULFONYL)-2,3,4,7-TETRAHYDRO-1H-AZEPIN-4-YL]AMINO}CARBONYL)-3-METHYLBUTYL]-1-BENZOFURAN-2-CARBOXAMIDE | | 著者 | Yamashita, D.S, Baoguang, Z. | | 登録日 | 2006-01-24 | | 公開日 | 2007-01-30 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | | 主引用文献 | Structure activity relationships of 5-, 6-, and 7-methyl-substituted azepan-3-one cathepsin K inhibitors.
J.Med.Chem., 49, 2006
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3PYY
 | | Discovery and Characterization of a Cell-Permeable, Small-molecule c-Abl Kinase Activator that Binds to the Myristoyl Binding Site | | 分子名称: | (5R)-5-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]imidazolidine-2,4-dione, 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, GLYCEROL, ... | | 著者 | Yang, J, Campobasso, N, Biju, M.P, Fisher, K, Pan, X.Q, Cottom, J, Galbraith, S, Ho, T, Zhang, H, Hong, X, Ward, P, Hofmann, G, Siegfried, B. | | 登録日 | 2010-12-13 | | 公開日 | 2011-03-09 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Discovery and Characterization of a Cell-Permeable, Small-Molecule c-Abl Kinase Activator that Binds to the Myristoyl Binding Site.
Chem.Biol., 18, 2011
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7N8C
 | | Joint X-ray/neutron structure of SARS-CoV-2 main protease (Mpro) in complex with Mcule5948770040 | | 分子名称: | 3C-like proteinase, 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]carbonyl-1~{H}-pyrimidine-2,4-dione | | 著者 | Kovalevsky, A, Kneller, D.W, Coates, L. | | 登録日 | 2021-06-14 | | 公開日 | 2021-06-23 | | 最終更新日 | 2023-10-25 | | 実験手法 | NEUTRON DIFFRACTION (2.2 Å), X-RAY DIFFRACTION | | 主引用文献 | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
J.Med.Chem., 64, 2021
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3HDN
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3HDM
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1GFW
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1LX6
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8DL9
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8DLB
 | | Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound Z2799209083 | | 分子名称: | 1-[(5S)-5-(3,4-dimethoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one, 3C-like proteinase | | 著者 | Kovalevsky, A.Y, Coates, L, Kneller, D.W. | | 登録日 | 2022-07-07 | | 公開日 | 2023-05-17 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2.
J.Chem.Inf.Model., 63, 2023
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8DMD
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1AU3
 | | CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT PYRROLIDINONE INHIBITOR | | 分子名称: | 1-[N[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL-4-[[N/N-[(PHENYLMETHOXY)CARBONYL]-/NL-LEUCYL]AMINO]-3-PYRROLIDINONE/N, CATHEPSIN K | | 著者 | Zhao, B, Smith, W.W, Janson, C.A, Abdel-Meguid, S.S. | | 登録日 | 1997-09-10 | | 公開日 | 1998-10-14 | | 最終更新日 | 2023-08-02 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Conformationally constrained 1,3-diamino ketones: a series of potent inhibitors of the cysteine protease cathepsin K.
J.Med.Chem., 41, 1998
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1AU4
 | | CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT PYRROLIDINONE INHIBITOR | | 分子名称: | 4-[[N-[(PHENYLMETHOXY)CARBONYL]-/NL/N-LEUCYL]AMINO]-1[(2S)-2-[[[4-(PYRIDINYLMETHOXY)CARBONYL]AMINO]-4-METHYLPENT/NYL]-3-PYRROLIDINONE/N, CATHEPSIN K | | 著者 | Zhao, B, Smith, W.W, Janson, C.A, Abdel-Meguid, S.S. | | 登録日 | 1997-09-10 | | 公開日 | 1998-10-14 | | 最終更新日 | 2023-08-02 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Conformationally constrained 1,3-diamino ketones: a series of potent inhibitors of the cysteine protease cathepsin K.
J.Med.Chem., 41, 1998
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8EUA
 | | Structure of SARS-CoV2 PLpro bound to a covalent inhibitor | | 分子名称: | Papain-like protease nsp3, SULFATE ION, ZINC ION, ... | | 著者 | Mathews, I.I, Pokhrel, S, Wakatsuki, S. | | 登録日 | 2022-10-18 | | 公開日 | 2023-04-05 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | | 主引用文献 | Potent and selective covalent inhibition of the papain-like protease from SARS-CoV-2.
Nat Commun, 14, 2023
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3ZNR
 | | HDAC7 bound with inhibitor TMP269 | | 分子名称: | HISTONE DEACETYLASE 7, N-{[4-(4-phenyl-1,3-thiazol-2-yl)tetrahydro-2H-pyran-4-yl]methyl}-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide, POTASSIUM ION, ... | | 著者 | Lobera, m, madauss, k, pohlhaus, d, trump, r, nolan, m. | | 登録日 | 2013-02-15 | | 公開日 | 2013-03-27 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Selective Class Iia Histone Deacetylase Inhibition Via a Non-Chelating Zinc Binding Group
Nat.Chem.Biol., 9, 2013
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3ZNS
 | | HDAC7 bound with TFMO inhibitor tmp942 | | 分子名称: | HISTONE DEACETYLASE 7, N-{[1-methyl-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl}-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide, POTASSIUM ION, ... | | 著者 | Lobera, M, Madauss, K.P, Pohlhaus, D.T, Trump, R.P, Nolan, M.A. | | 登録日 | 2013-02-15 | | 公開日 | 2013-03-27 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Selective Class Iia Histone Deacetylase Inhibition Via a Non-Chelating Zinc Binding Group
Nat.Chem.Biol., 9, 2013
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7RLS
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-68 | | 分子名称: | 3C-like proteinase, 6-[4-(3,4,5-trichlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione | | 著者 | Kovalevsky, A, Kneller, D.W, Coates, L. | | 登録日 | 2021-07-26 | | 公開日 | 2021-11-10 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
J.Med.Chem., 64, 2021
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7RNK
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-71 | | 分子名称: | 3C-like proteinase, 6-{4-[3-chloro-4-(hydroxymethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(3H,5H)-dione | | 著者 | Kovalevsky, A, Kneller, D.W, Coates, L. | | 登録日 | 2021-07-29 | | 公開日 | 2021-11-10 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
J.Med.Chem., 64, 2021
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7RM2
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with Mcule-CSR-494190-S1 | | 分子名称: | 3C-like proteinase, 6-[4-(3,5-dichloro-4-methylphenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione | | 著者 | Kovalevsky, A, Kneller, D.W, Coates, L. | | 登録日 | 2021-07-26 | | 公開日 | 2021-11-10 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
J.Med.Chem., 64, 2021
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7RME
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-52 | | 分子名称: | 3C-like proteinase, 6-{4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(1H,3H)-dione | | 著者 | Kovalevsky, A, Kneller, D.W, Coates, L. | | 登録日 | 2021-07-27 | | 公開日 | 2021-11-10 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
J.Med.Chem., 64, 2021
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