2NDO
 
 | | Structure of EcDsbA-sulfonamide1 complex | | 分子名称: | 2-{[(4-iodophenyl)sulfonyl]amino}benzoic acid, Thiol:disulfide interchange protein DsbA | | 著者 | Williams, M.L, Doak, B.C, Vazirani, M, Ilyichova, O, Wang, G, Bermel, W, Simpson, J.S, Chalmers, D.K, King, G.F, Mobli, M, Scanlon, M.J. | | 登録日 | 2016-08-22 | | 公開日 | 2017-02-08 | | 最終更新日 | 2024-05-15 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Determination of ligand binding modes in weak protein-ligand complexes using sparse NMR data.
J.Biomol.Nmr, 66, 2016
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6VUJ
 | | Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 15c (N,N-diethyl-3',4'-dimethoxy-6-(1-methyl-5-oxopyrrolidin-3-yl)-[1,1'-biphenyl]-3-sulfonamide) | | 分子名称: | Bromodomain-containing protein 4, N,N-diethyl-3',4'-dimethoxy-6-[(3S)-1-methyl-5-oxopyrrolidin-3-yl][1,1'-biphenyl]-3-sulfonamide, NITRATE ION | | 著者 | Ilyichova, O.V, Scanlon, M.J, Thompson, P.E. | | 登録日 | 2020-02-15 | | 公開日 | 2020-02-26 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | | 主引用文献 | Substituted 1-methyl-4-phenylpyrrolidin-2-ones - Fragment-based design of N-methylpyrrolidone-derived bromodomain inhibitors.
Eur.J.Med.Chem., 191, 2020
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6VUC
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4ZIJ
 | | Crystal structure of E.Coli DsbA in complex with 2-(4-iodophenylsulfonamido) benzoic acid | | 分子名称: | 1,2-ETHANEDIOL, 2-{[(4-iodophenyl)sulfonyl]amino}benzoic acid, Thiol:disulfide interchange protein DsbA | | 著者 | Vazirani, M, Ilyichova, O.V, Scanlon, M.J. | | 登録日 | 2015-04-28 | | 公開日 | 2016-05-11 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | | 主引用文献 | Determination of ligand binding modes in weak protein-ligand complexes using sparse NMR data.
J.Biomol.Nmr, 66, 2016
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6VUB
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6VUF
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6PRT
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6PS9
 | | Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 17 (5-{2-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]ethyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one) | | 分子名称: | 5-{2-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]ethyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one, Bromodomain-containing protein 4 | | 著者 | Ilyichova, O.V, Scanlon, M.J. | | 登録日 | 2019-07-12 | | 公開日 | 2019-11-27 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.21 Å) | | 主引用文献 | Synthesis and elaboration of N-methylpyrrolidone as an acetamide fragment substitute in bromodomain inhibition.
Bioorg.Med.Chem., 27, 2019
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6PSB
 | | Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 18 (5-{[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one) | | 分子名称: | 5-{[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one, Bromodomain-containing protein 4 | | 著者 | Ilyichova, O.V, Scanlon, M.J. | | 登録日 | 2019-07-12 | | 公開日 | 2019-11-27 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | | 主引用文献 | Synthesis and elaboration of N-methylpyrrolidone as an acetamide fragment substitute in bromodomain inhibition.
Bioorg.Med.Chem., 27, 2019
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4KGA
 | | Crystal structure of kallikrein-related peptidase 4 | | 分子名称: | 1,2-ETHANEDIOL, Kallikrein-4, NICKEL (II) ION | | 著者 | Ilyichova, O.V, Swedberg, J.E, de Veer, S.J, Sit, K.C, Harris, J.M, Buckle, A.M. | | 登録日 | 2013-04-29 | | 公開日 | 2014-04-30 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.32 Å) | | 主引用文献 | Direct and indirect mechanisms of KLK4 inhibition revealed by structure and dynamics
Sci Rep, 6, 2016
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4K8Y
 | | Atomic resolution crystal structures of Kallikrein-Related Peptidase 4 complexed with Sunflower Trypsin Inhibitor (SFTI-1) | | 分子名称: | Kallikrein-4, Trypsin inhibitor 1 | | 著者 | Ilyichova, O.V, Swedberg, J.E, de Veer, S.J, Sit, K.C, Harris, J.M, Buckle, A.M. | | 登録日 | 2013-04-19 | | 公開日 | 2014-04-23 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1 Å) | | 主引用文献 | Direct and indirect mechanisms of KLK4 inhibition revealed by structure and dynamics
Sci Rep, 6, 2016
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4KEL
 | | Atomic resolution crystal structure of Kallikrein-Related Peptidase 4 complexed with a modified SFTI inhibitor FCQR(N) | | 分子名称: | Kallikrein-4, Trypsin inhibitor 1 | | 著者 | Ilyichova, O.V, Swedberg, J.E, de Veer, S.J, Sit, K.C, Harris, J.M, Buckle, A.M. | | 登録日 | 2013-04-25 | | 公開日 | 2014-04-30 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.148 Å) | | 主引用文献 | KLK4 Inhibition by Cyclic and Acyclic Peptides: Structural and Dynamical Insights into Standard-Mechanism Protease Inhibitors.
Biochemistry, 58, 2019
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4K1E
 | | Atomic resolution crystal structures of Kallikrein-Related Peptidase 4 complexed with a modified SFTI inhibitor FCQR | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, Kallikrein-4, LITHIUM ION, ... | | 著者 | Ilyichova, O.V, Swedberg, J.E, de Veer, S.J, Sit, K.C, Harris, J.M, Buckle, A.M. | | 登録日 | 2013-04-04 | | 公開日 | 2014-04-09 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Direct and indirect mechanisms of KLK4 inhibition revealed by structure and dynamics
Sci Rep, 6, 2016
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7S1D
 | | Crystal structure of E.coli DsbA in complex with compound MIPS-0001877 (compound 39) | | 分子名称: | 1-[3-(thiophen-3-yl)benzyl]piperidin-2-one, COPPER (II) ION, Thiol:disulfide interchange protein DsbA | | 著者 | Heras, B, Scanlon, M.J, Martin, J.L, Caria, S. | | 登録日 | 2021-09-02 | | 公開日 | 2023-02-08 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | | 主引用文献 | Fluoromethylketone-fragment conjugates designed as covalent modifiers of EcDsbA are atypical substrates
Chemrxiv, 2022
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7S1C
 | | Crystal structure of E.coli DsbA in complex with compound MIPS-0001897 (compound 1) | | 分子名称: | COPPER (II) ION, Thiol:disulfide interchange protein DsbA, ~{N}-methyl-1-(3-thiophen-3-ylphenyl)methanamine | | 著者 | Heras, B, Scanlon, M.J, Martin, J.L, Sharma, P. | | 登録日 | 2021-09-02 | | 公開日 | 2023-02-08 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.949 Å) | | 主引用文献 | Fluoromethylketone-fragment conjugates designed as covalent modifiers of EcDsbA are atypical substrates
Chemrxiv, 2022
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7S1F
 | | Crystal structure of E.coli DsbA in complex with compound MIPS-0001886 (compound 38) | | 分子名称: | 1-[(3-thiophen-3-ylphenyl)methyl]-3~{H}-pyrrol-2-one, COPPER (II) ION, GLYCEROL, ... | | 著者 | Heras, B, Scanlon, M.J, Martin, J.L, Caria, S. | | 登録日 | 2021-09-02 | | 公開日 | 2023-02-08 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | | 主引用文献 | Fluoromethylketone-fragment conjugates designed as covalent modifiers of EcDsbA are atypical substrates
Chemrxiv, 2022
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7S1L
 | | Crystal structure of E.coli DsbA in complex with compound MIPS-0001896 (compound 72) | | 分子名称: | COPPER (II) ION, Thiol:disulfide interchange protein DsbA, methyl cis-4-({[3-(thiophen-3-yl)benzyl]amino}methyl)cyclohexanecarboxylate | | 著者 | Heras, B, Scanlon, M.J, Martin, J.L, Caria, S. | | 登録日 | 2021-09-02 | | 公開日 | 2023-02-08 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.623 Å) | | 主引用文献 | Fluoromethylketone-fragment conjugates designed as covalent modifiers of EcDsbA are atypical substrates
Chemrxiv, 2022
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6O21
 | | Crystal Structure of Human KLK4 in Complex With Cleaved SFTI-FCQR(Asn14)[1,14] Inhibitor | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, Kallikrein 4 (Prostase, enamel matrix, ... | | 著者 | Ilyichova, O.V, Buckle, A.M. | | 登録日 | 2019-02-22 | | 公開日 | 2019-03-13 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | | 主引用文献 | KLK4 Inhibition by Cyclic and Acyclic Peptides: Structural and Dynamical Insights into Standard-Mechanism Protease Inhibitors.
Biochemistry, 58, 2019
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6DRG
 | | NMR solution structure of wild type hFABP1 with GW7647 | | 分子名称: | 2-[(4-{2-[(4-cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid, Fatty acid-binding protein, liver | | 著者 | Scanlon, M.J, Mohanty, B, Doak, B.C, Patil, R. | | 登録日 | 2018-06-11 | | 公開日 | 2018-12-26 | | 最終更新日 | 2024-05-01 | | 実験手法 | SOLUTION NMR | | 主引用文献 | A ligand-induced structural change in fatty acid-binding protein 1 is associated with potentiation of peroxisome proliferator-activated receptor alpha agonists.
J. Biol. Chem., 294, 2019
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6DO6
 | | NMR solution structure of wild type apo hFABP1 at 308 K | | 分子名称: | Fatty acid-binding protein, liver | | 著者 | Scanlon, M.J, Mohanty, B, Doak, B.C, Patil, R. | | 登録日 | 2018-06-09 | | 公開日 | 2018-12-26 | | 最終更新日 | 2024-05-01 | | 実験手法 | SOLUTION NMR | | 主引用文献 | A ligand-induced structural change in fatty acid-binding protein 1 is associated with potentiation of peroxisome proliferator-activated receptor alpha agonists.
J. Biol. Chem., 294, 2019
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6DO7
 | | NMR solution structure of wild type hFABP1 with GW7647 | | 分子名称: | Fatty acid-binding protein, liver | | 著者 | Scanlon, M.J, Mohanty, B, Doak, B.C, Patil, R. | | 登録日 | 2018-06-09 | | 公開日 | 2019-01-02 | | 最終更新日 | 2024-05-01 | | 実験手法 | SOLUTION NMR | | 主引用文献 | A ligand-induced structural change in fatty acid-binding protein 1 is associated with potentiation of peroxisome proliferator-activated receptor alpha agonists.
J. Biol. Chem., 294, 2019
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