3UBI
 
 | | The Absence of Tertiary Interactions in a Self-Assembled DNA Crystal Structure | | 分子名称: | DNA (5'-D(*GP*AP*GP*CP*AP*GP*CP*CP*CP*GP*TP*AP*CP*TP*CP*G)-3'), DNA (5'-D(*TP*CP*TP*GP*AP*TP*GP*AP*GP*GP*CP*TP*GP*C)-3'), DNA (5'-D(P*CP*CP*GP*AP*GP*TP*AP*CP*GP*AP*CP*GP*AP*CP*AP*AP*G)-3'), ... | | 著者 | Nguyen, N, Birktoft, J.J, Sha, R, Wang, T, Zheng, J, Constantinou, P.E, Ginell, S.L, Chen, Y, Mao, C, Seeman, N.C. | | 登録日 | 2011-10-24 | | 公開日 | 2012-05-16 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (6.8046 Å) | | 主引用文献 | The absence of tertiary interactions in a self-assembled DNA crystal structure.
J.Mol.Recognit., 25, 2012
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1NZ5
 | | The Horse heart myoglobin variant K45E/K63E complexed with Manganese | | 分子名称: | MANGANESE (II) ION, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Hunter, C.L, Maurus, R, Mauk, M.R, Lee, H, Raven, E.L, Tong, H, Nguyen, N, Smith, S, Brayer, G.D, Mauk, A.G. | | 登録日 | 2003-02-15 | | 公開日 | 2003-04-08 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Introduction and characterization of a functionally linked metal ion binding site at
the exposed heme edge of myoglobin
Proc.Natl.Acad.Sci.USA, 100, 2003
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1NZ4
 | | The horse heart myoglobin variant K45E/K63E complexed with Cadmium | | 分子名称: | CADMIUM ION, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Hunter, C.L, Maurus, R, Mauk, M.R, Lee, H, Raven, E.L, Tong, H, Nguyen, N, Smith, S, Brayer, G.D, Mauk, A.G. | | 登録日 | 2003-02-15 | | 公開日 | 2003-04-08 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Introduction and characterization of a functionally linked metal ion binding site at
the exposed heme edge of myoglobin
Proc.Natl.Acad.Sci.USA, 100, 2003
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1NZ3
 | | K45E-K63E Variant of Horse Heart Myoglobin | | 分子名称: | Myoglobin, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Hunter, C.L, Maurus, R, Mauk, M.R, Lee, H, Raven, E.L, Tong, H, Nguyen, N, Smith, S, Brayer, G.D, Mauk, A.G. | | 登録日 | 2003-02-15 | | 公開日 | 2003-04-08 | | 最終更新日 | 2023-08-16 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Introduction and characterization of a functionally linked metal ion binding site at the
exposed heme edge of myoglobin
Proc.Natl.Acad.Sci.USA, 100, 2003
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1NZ2
 | | K45E Variant of Horse Heart Myoglobin | | 分子名称: | Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION | | 著者 | Hunter, C.L, Maurus, R, Mauk, M.R, Lee, H, Raven, E.L, Tong, H, Nguyen, N, Smith, M, Brayer, G.D, Mauk, A.G. | | 登録日 | 2003-02-15 | | 公開日 | 2003-04-08 | | 最終更新日 | 2023-08-16 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Introduction and characterization of a functionally linked metal ion binding site at
the exposed heme edge of myoglobin
Proc.Natl.Acad.Sci.USA, 100, 2003
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3ZOA
 | | The structure of Trehalose Synthase (TreS) of Mycobacterium smegmatis in complex with acarbose | | 分子名称: | 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, CALCIUM ION, CHLORIDE ION, ... | | 著者 | Caner, S, Nguyen, N, Aguda, A, Zhang, R, Pan, Y.T, Withers, S.G, Brayer, G.D. | | 登録日 | 2013-02-21 | | 公開日 | 2013-07-17 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | The Structure of the Mycobacterium Smegmatis Trehalose Synthase Reveals an Unusual Active Site Configuration and Acarbose-Binding Mode.
Glycobiology, 23, 2013
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3ZO9
 | | The structure of Trehalose Synthase (TreS) of Mycobacterium smegmatis | | 分子名称: | CALCIUM ION, CHLORIDE ION, MAGNESIUM ION, ... | | 著者 | Caner, S, Nguyen, N, Aguda, A, Zhang, R, Pan, Y.T, Withers, S.G, Brayer, G.D. | | 登録日 | 2013-02-21 | | 公開日 | 2013-07-17 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | | 主引用文献 | The Structure of the Mycobacterium Smegmatis Trehalose Synthase Reveals an Unusual Active Site Configuration and Acarbose-Binding Mode.
Glycobiology, 23, 2013
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4C7G
 | | Structure and activity of the GH20 beta-N-acetylhexosaminidase from Streptomyces coelicolor A3(2) | | 分子名称: | 1,2-ETHANEDIOL, 2-METHYL-4,5-DIHYDRO-(1,2-DIDEOXY-ALPHA-D-GLUCOPYRANOSO)[2,1-D]-1,3-OXAZOLE, BETA-N-ACETYLHEXOSAMINIDASE | | 著者 | Nguyenthi, N, Offen, W.A, Davies, G.J, Doucet, N. | | 登録日 | 2013-09-20 | | 公開日 | 2014-03-12 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Structure and Activity of the Streptomyces Coelicolor A3(2) Beta-N-Acetylhexosaminidase Provides Further Insight Into Gh20 Family Catalysis and Inhibition.
Biochemistry, 53, 2014
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4C7D
 | | Structure and activity of the GH20 beta-N-acetylhexosaminidase from Streptomyces coelicolor A3(2) | | 分子名称: | 1,2-ETHANEDIOL, BETA-N-ACETYLHEXOSAMINIDASE | | 著者 | Nguyenthi, N, Offen, W.A, Davies, G.J, Doucet, N. | | 登録日 | 2013-09-20 | | 公開日 | 2014-03-12 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Structure and Activity of the Streptomyces Coelicolor A3(2) Beta-N-Acetylhexosaminidase Provides Further Insight Into Gh20 Family Catalysis and Inhibition.
Biochemistry, 53, 2014
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4NCG
 | | Discovery of Doravirine, an orally bioavailable non-nucleoside reverse transcriptase inhibitor potent against a wide range of resistant mutant HIV viruses | | 分子名称: | 3-chloro-5-({1-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl}oxy)benzonitrile, Reverse transcriptase/ribonuclease H, p51 RT | | 著者 | Yan, Y. | | 登録日 | 2013-10-24 | | 公開日 | 2014-02-12 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.58 Å) | | 主引用文献 | Discovery of MK-1439, an orally bioavailable non-nucleoside reverse transcriptase inhibitor potent against a wide range of resistant mutant HIV viruses.
Bioorg.Med.Chem.Lett., 24, 2014
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7M5Z
 | | Crystal Structure of the MerTK Kinase Domain in Complex with Inhibitor MIPS15692 | | 分子名称: | 2-(butylamino)-N-[1-(3-fluoropropyl)piperidin-4-yl]-4-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyrimidine-5-carboxamide, Tyrosine-protein kinase Mer | | 著者 | Hermans, S.J, Hancock, N.C, Baell, J.B, Parker, M.W. | | 登録日 | 2021-03-25 | | 公開日 | 2021-10-06 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (3.06 Å) | | 主引用文献 | Development of [ 18 F]MIPS15692, a radiotracer with in vitro proof-of-concept for the imaging of MER tyrosine kinase (MERTK) in neuroinflammatory disease.
Eur.J.Med.Chem., 226, 2021
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5TDI
 | | Crystal structure of Cathepsin K with a covalently-linked inhibitor at 1.4 Angstrom resolution. | | 分子名称: | 4-fluoro-N-{1-[(Z)-iminomethyl]cyclopropyl}-N~2~-{(1S)-2,2,2-trifluoro-1-[4'-(methylsulfonyl)[1,1'-biphenyl]-4-yl]ethyl }-L-leucinamide, Cathepsin K | | 著者 | Law, S, Aguda, A, Nguyen, N, Brayer, G, Bromme, D. | | 登録日 | 2016-09-19 | | 公開日 | 2017-01-25 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Identification of mouse cathepsin K structural elements that regulate the potency of odanacatib.
Biochem. J., 474, 2017
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5T6U
 | | Crystal structure of mouse cathepsin K at 2.9 Angstroms resolution. | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Cathepsin K, SULFATE ION | | 著者 | Law, S, Aguda, A, Nguyen, N, Brayer, G, Bromme, D. | | 登録日 | 2016-09-01 | | 公開日 | 2017-01-18 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Identification of mouse cathepsin K structural elements that regulate the potency of odanacatib.
Biochem. J., 474, 2017
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6MAJ
 | | HBO1 is required for the maintenance of leukaemia stem cells | | 分子名称: | 4-fluoro-N'-[(3-hydroxyphenyl)sulfonyl]-5-methyl[1,1'-biphenyl]-3-carbohydrazide, BRD1 protein, GLYCEROL, ... | | 著者 | Ren, B, Peat, T.S, Monahan, B, Dawson, M, Street, I. | | 登録日 | 2018-08-27 | | 公開日 | 2019-12-25 | | 最終更新日 | 2020-01-22 | | 実験手法 | X-RAY DIFFRACTION (2.139 Å) | | 主引用文献 | HBO1 is required for the maintenance of leukaemia stem cells.
Nature, 577, 2020
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6MAK
 | | HBO1 is required for the maintenance of leukaemia stem cells | | 分子名称: | ACETYL COENZYME *A, BRD1 protein, Histone acetyltransferase KAT7, ... | | 著者 | Ren, B, Peat, T.S, Monahan, B, Dawson, M, Street, I. | | 登録日 | 2018-08-27 | | 公開日 | 2019-12-25 | | 最終更新日 | 2020-01-22 | | 実験手法 | X-RAY DIFFRACTION (2.13 Å) | | 主引用文献 | HBO1 is required for the maintenance of leukaemia stem cells.
Nature, 577, 2020
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6OIR
 | | Crystal structure of MYST acetyltransferase domain in complex with inhibitor 62 | | 分子名称: | 4-fluoro-N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide, GLYCEROL, Histone acetyltransferase KAT8, ... | | 著者 | Hermans, S.J, Chung, M.C, Parker, M.W, Thomas, T, Baell, J.B. | | 登録日 | 2019-04-09 | | 公開日 | 2019-07-03 | | 最終更新日 | 2019-08-21 | | 実験手法 | X-RAY DIFFRACTION (2.03 Å) | | 主引用文献 | Discovery of Benzoylsulfonohydrazides as Potent Inhibitors of the Histone Acetyltransferase KAT6A.
J.Med.Chem., 62, 2019
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5UOP
 | | CRYSTAL STRUCTURE OF THE PROTOTYPE FOAMY VIRUS INTASOME WITH A 2- PYRIDINONE AMINAL INHIBITOR (COMPOUND 18) | | 分子名称: | (1S,2S,5R)-8'-[(3-chloro-4-fluorophenyl)methyl]-2'-[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]-6'-hydroxy-9',10'-dihydro-2'H-spiro[bicyclo[3.1.0]hexane-2,3'-imidazo[5,1-a][2,6]naphthyridine]-1',5',7'(8'H)-trione, GLYCEROL, INTEGRASE, ... | | 著者 | Klein, D.J. | | 登録日 | 2017-02-01 | | 公開日 | 2017-03-29 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | | 主引用文献 | Discovery and optimization of 2-pyridinone aminal integrase strand transfer inhibitors for the treatment of HIV.
Bioorg. Med. Chem. Lett., 27, 2017
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5UOQ
 | | CRYSTAL STRUCTURE OF THE PROTOTYPE FOAMY VIRUS INTASOME WITH A 2- PYRIDINONE AMINAL INHIBITOR (COMPOUND 31) | | 分子名称: | (3R)-8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-1,5,7-trioxo-1,2',3',5,7,8,9,10-octahydro-2H-spiro[imidazo[5,1-a][2,6]naphthyridine-3,1'-indene]-7'-carbonitrile, GLYCEROL, INTEGRASE, ... | | 著者 | Klein, D.J. | | 登録日 | 2017-02-01 | | 公開日 | 2017-03-29 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.61 Å) | | 主引用文献 | Discovery and optimization of 2-pyridinone aminal integrase strand transfer inhibitors for the treatment of HIV.
Bioorg. Med. Chem. Lett., 27, 2017
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8V8U
 | | PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 12). | | 分子名称: | (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide, (3S)-9-[(1R)-1-(2-carboxyanilino)ethyl]-3-cyano-7-methyl-4-oxo-2-(piperidin-1-yl)-3,4-dihydropyrido[1,2-a]pyrimidin-5-ium, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | | 著者 | Gunn, R.J, Lawson, J.D. | | 登録日 | 2023-12-06 | | 公開日 | 2024-03-20 | | 最終更新日 | 2024-04-10 | | 実験手法 | X-RAY DIFFRACTION (2.93 Å) | | 主引用文献 | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein.
J.Med.Chem., 67, 2024
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8V8J
 | | PI3Ka H1047R co-crystal structure with inhibitors in two cryptic pockets (compounds 4 and 5). | | 分子名称: | (2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide, 2-({(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxo-4H-1-benzopyran-8-yl]ethyl}amino)benzoic acid, N-{(3S)-3-(2-methylphenyl)-6-[(oxetan-3-yl)amino]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-1-benzothiophene-3-carboxamide, ... | | 著者 | Gunn, R.J, Lawson, J.D. | | 登録日 | 2023-12-05 | | 公開日 | 2024-03-20 | | 最終更新日 | 2024-04-10 | | 実験手法 | X-RAY DIFFRACTION (3.35 Å) | | 主引用文献 | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein.
J.Med.Chem., 67, 2024
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8V8H
 | | PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 4). | | 分子名称: | (2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide, 2-({(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxo-4H-1-benzopyran-8-yl]ethyl}amino)benzoic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | | 著者 | Gunn, R.J, Lawson, J.D. | | 登録日 | 2023-12-05 | | 公開日 | 2024-03-20 | | 最終更新日 | 2024-04-10 | | 実験手法 | X-RAY DIFFRACTION (3.58 Å) | | 主引用文献 | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein.
J.Med.Chem., 67, 2024
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8V8V
 | | PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 7). | | 分子名称: | (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide, 2-[[(1~{R})-1-(7-methyl-4-oxidanylidene-2-piperidin-1-yl-3~{H}-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | | 著者 | Gunn, R.J, Lawson, J.D. | | 登録日 | 2023-12-06 | | 公開日 | 2024-03-20 | | 最終更新日 | 2024-04-10 | | 実験手法 | X-RAY DIFFRACTION (2.61 Å) | | 主引用文献 | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein.
J.Med.Chem., 67, 2024
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8V8I
 | | PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket (compound 5). | | 分子名称: | (2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide, CHLORIDE ION, N-{(3S)-3-(2-methylphenyl)-6-[(oxetan-3-yl)amino]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-1-benzothiophene-3-carboxamide, ... | | 著者 | Gunn, R.J, Lawson, J.D. | | 登録日 | 2023-12-05 | | 公開日 | 2024-03-20 | | 最終更新日 | 2024-04-10 | | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | | 主引用文献 | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein.
J.Med.Chem., 67, 2024
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6CT2
 | | MYST histone acetyltransferase KAT6A/B in complex with WM-1119 | | 分子名称: | 3-fluoro-N'-[(2-fluorophenyl)sulfonyl]-5-(pyridin-2-yl)benzohydrazide, Histone acetyltransferase KAT8, MAGNESIUM ION, ... | | 著者 | Ren, B, Peat, T.S. | | 登録日 | 2018-03-22 | | 公開日 | 2018-08-01 | | 最終更新日 | 2018-08-22 | | 実験手法 | X-RAY DIFFRACTION (2.128 Å) | | 主引用文献 | Inhibitors of histone acetyltransferases KAT6A/B induce senescence and arrest tumour growth.
Nature, 560, 2018
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6BA4
 | | Crystal structure of MYST acetyltransferase domain in complex with Acetyl-CoA cofactor | | 分子名称: | ACETYL COENZYME *A, Histone acetyltransferase KAT8, S-{(3S,5R,9R)-1-[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} ethanethioate, ... | | 著者 | Hermans, S.J, Chung, M.C, Peat, T.S, Baell, J.B, Thomas, T, Parker, M.W. | | 登録日 | 2017-10-12 | | 公開日 | 2018-08-01 | | 最終更新日 | 2020-01-08 | | 実験手法 | X-RAY DIFFRACTION (1.949 Å) | | 主引用文献 | Inhibitors of histone acetyltransferases KAT6A/B induce senescence and arrest tumour growth.
Nature, 560, 2018
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