3SOR
 
 | | Factor XIa in complex with a clorophenyl-tetrazole inhibitor | | 分子名称: | CITRIC ACID, Coagulation factor XI, {4-[(N-{3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoyl}-L-phenylalanyl)amino]phenyl}acetic acid | | 著者 | Kazemier, B, Oubrie, A. | | 登録日 | 2011-06-30 | | 公開日 | 2012-04-11 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | High-resolution crystal structures of factor XIa coagulation factor in complex with nonbasic high-affinity synthetic inhibitors.
Acta Crystallogr.,Sect.F, 68, 2012
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3ZSH
 | | X-ray structure of p38alpha bound to SCIO-469 | | 分子名称: | 2-(6-chloro-5-{[(2R,5S)-4-(4-fluorobenzyl)-2,5-dimethylpiperazin-1-yl]carbonyl}-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide, MITOGEN-ACTIVATED PROTEIN KINASE 14, octyl beta-D-glucopyranoside | | 著者 | Azevedo, R, van Zeeland, M, Raaijmakers, H, Kazemier, B, Oubrie, A. | | 登録日 | 2011-06-28 | | 公開日 | 2012-06-13 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | X-ray structure of p38 alpha bound to TAK-715: comparison with three classic inhibitors.
Acta Crystallogr. D Biol. Crystallogr., 68, 2012
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3ZSG
 | | X-ray structure of p38alpha bound to TAK-715 | | 分子名称: | MITOGEN-ACTIVATED PROTEIN KINASE 14, TAK-715, octyl beta-D-glucopyranoside | | 著者 | Azevedo, R, van Zeeland, M, Raaijmakers, H, Kazemier, B, Oubrie, A. | | 登録日 | 2011-06-28 | | 公開日 | 2012-06-13 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | | 主引用文献 | X-ray structure of p38 alpha bound to TAK-715: comparison with three classic inhibitors.
Acta Crystallogr. D Biol. Crystallogr., 68, 2012
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3SHE
 | | Novel ATP-competitive MK2 inhibitors with potent biochemical and cell-based activity throughout the series | | 分子名称: | MAP kinase-activated protein kinase 3, N-{4-[(3S)-4'-oxo-1',4',5',6'-tetrahydrospiro[piperidine-3,7'-pyrrolo[3,2-c]pyridin]-2'-yl]pyridin-2-yl}-3-(trifluoromethyl)benzamide | | 著者 | Oubrie, A, Kazemier, B. | | 登録日 | 2011-06-16 | | 公開日 | 2011-12-14 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Novel ATP competitive MK2 inhibitors with potent biochemical and cell-based activity throughout the series.
Bioorg.Med.Chem.Lett., 22, 2012
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3R1N
 | | MK3 kinase bound to Compound 5b | | 分子名称: | 2'-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-5',6'-dihydrospiro[piperidine-4,7'-pyrrolo[3,2-c]pyridin]-4'(1'H)-one, MAP kinase-activated protein kinase 3 | | 著者 | Oubrie, A, Kazemier, B. | | 登録日 | 2011-03-11 | | 公開日 | 2011-05-25 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.09 Å) | | 主引用文献 | Structure-based lead identification of ATP-competitive MK2 inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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3SOS
 | | Benzothiazinone inhibitor in complex with FXIa | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CITRIC ACID, Coagulation factor XI, ... | | 著者 | Fradera, X, Kazemier, B, Oubrie, A. | | 登録日 | 2011-06-30 | | 公開日 | 2012-04-11 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.58 Å) | | 主引用文献 | High-resolution crystal structures of factor XIa coagulation factor in complex with nonbasic high-affinity synthetic inhibitors.
Acta Crystallogr.,Sect.F, 68, 2012
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3ZSI
 | | X-ray structure of p38alpha bound to VX-745 | | 分子名称: | 5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-one, MITOGEN-ACTIVATED PROTEIN KINASE 14, octyl beta-D-glucopyranoside | | 著者 | Azevedo, R, van Zeeland, M, Raaijmakers, H, Kazemier, B, Oubrie, A. | | 登録日 | 2011-06-28 | | 公開日 | 2012-06-13 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | X-ray structure of p38 alpha bound to TAK-715: comparison with three classic inhibitors.
Acta Crystallogr. D Biol. Crystallogr., 68, 2012
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3ZS5
 | | Structural basis for kinase selectivity of three clinical p38alpha inhibitors | | 分子名称: | 1,2-ETHANEDIOL, 4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H-IMIDAZOL-4-YL]-PYRIDINE, MITOGEN-ACTIVATED PROTEIN KINASE 14, ... | | 著者 | Azevedo, R, van Zeeland, M, Raaijmakers, H.C.A, Kazemier, B, Oubrie, A. | | 登録日 | 2011-06-23 | | 公開日 | 2012-07-04 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | X-ray structure of p38 alpha bound to TAK-715: comparison with three classic inhibitors.
Acta Crystallogr. D Biol. Crystallogr., 68, 2012
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3O2A
 | | Ligand-binding domain of GluA2 (flip) ionotropic glutamate receptor in complex with an allosteric modulator | | 分子名称: | GLUTAMIC ACID, GLYCEROL, Glutamate receptor 2, ... | | 著者 | Maclean, J.K.F, Basten, S, Campbell, R.A, Cumming, I.A, Gillen, K.J, Gillespie, J, Jamieson, C, Kazemier, B, Kiczun, M, Lamont, Y, Lyons, A.J, Moir, E.M, Morrow, J.A, Papakosta, M, Rankovic, Z, Smith, L. | | 登録日 | 2010-07-22 | | 公開日 | 2010-09-15 | | 最終更新日 | 2017-08-09 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | A novel series of positive modulators of the AMPA receptor: discovery and structure based hit-to-lead studies.
Bioorg.Med.Chem.Lett., 20, 2010
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3O6I
 | | Ligand-binding domain of GluA2 (flip) ionotropic glutamate receptor in complex with an allosteric modulator | | 分子名称: | 2-[({3-tert-butyl-4-[(methylamino)methyl]-1H-pyrazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide, GLUTAMIC ACID, Glutamate receptor 2, ... | | 著者 | Maclean, J.K.F, Campbell, R.A, Cumming, I.A, Gillen, K.J, Gillespie, J, Jamieson, C, Kazemier, B, Kiczun, M, Lamont, Y, Lyons, A.J, Martin, F, Moir, E.M, Morrow, J.A, Pantling, J, Rankovic, Z, Smith, L. | | 登録日 | 2010-07-29 | | 公開日 | 2010-09-15 | | 最終更新日 | 2017-08-09 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | A novel series of positive modulators of the AMPA receptor: structure-based lead optimization.
Bioorg.Med.Chem.Lett., 20, 2010
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3O29
 | | Ligand-binding domain of GluA2 (flip) ionotropic glutamate receptor in complex with an allosteric modulator | | 分子名称: | GLUTAMIC ACID, GLYCEROL, Glutamate receptor 2, ... | | 著者 | Maclean, J.K.F, Basten, S, Campbell, R.A, Cumming, I.A, Gillen, K.J, Gillespie, J, Jamieson, C, Kazemier, B, Kiczun, M, Lamont, Y, Lyons, A.J, Moir, E.M, Morrow, J.A, Papakosta, M, Rankovic, Z, Smith, L. | | 登録日 | 2010-07-22 | | 公開日 | 2010-09-15 | | 最終更新日 | 2017-08-09 | | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | | 主引用文献 | A novel series of positive modulators of the AMPA receptor: discovery and structure based hit-to-lead studies.
Bioorg.Med.Chem.Lett., 20, 2010
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3O28
 | | Ligand-binding domain of GluA2 (flip) ionotropic glutamate receptor in complex with an allosteric modulator | | 分子名称: | 2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide, DIMETHYL SULFOXIDE, GLUTAMIC ACID, ... | | 著者 | Maclean, J.K.F, Basten, S, Campbell, R.A, Cumming, I.A, Gillen, K.J, Gillespie, J, Jamieson, C, Kazemier, B, Kiczun, M, Lamont, Y, Lyons, A.J, Moir, E.M, Morrow, J.A, Papakosta, M, Rankovic, Z, Smith, L. | | 登録日 | 2010-07-22 | | 公開日 | 2010-09-15 | | 最終更新日 | 2017-08-09 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | A novel series of positive modulators of the AMPA receptor: discovery and structure based hit-to-lead studies.
Bioorg.Med.Chem.Lett., 20, 2010
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3O6H
 | | Ligand-binding domain of GluA2 (flip) ionotropic glutamate receptor in complex with an allosteric modulator | | 分子名称: | 1,2-ETHANEDIOL, 2-[({4-[(ethylamino)methyl]-3-(trifluoromethyl)-1H-pyrazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide, DIMETHYL SULFOXIDE, ... | | 著者 | Maclean, J.K.F, Campbell, R.A, Cumming, I.A, Gillen, K.J, Gillespie, J, Jamieson, C, Kazemier, B, Kiczun, M, Lamont, Y, Lyons, A.J, Martin, F, Moir, E.M, Morrow, J.A, Pantling, J, Rankovic, Z, Smith, L. | | 登録日 | 2010-07-29 | | 公開日 | 2010-09-15 | | 最終更新日 | 2017-08-09 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | A novel series of positive modulators of the AMPA receptor: structure-based lead optimization.
Bioorg.Med.Chem.Lett., 20, 2010
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3O6G
 | | Ligand-binding domain of GluA2 (flip) ionotropic glutamate receptor in complex with an allosteric modulator | | 分子名称: | 1,2-ETHANEDIOL, GLUTAMIC ACID, Glutamate receptor 2, ... | | 著者 | Maclean, J.K.F, Campbell, R.A, Cumming, I.A, Gillen, K.J, Gillespie, J, Jamieson, C, Kazemier, B, Kiczun, M, Lamont, Y, Lyons, A.J, Martin, F, Moir, E.M, Morrow, J.A, Pantling, J, Rankovic, Z, Smith, L. | | 登録日 | 2010-07-29 | | 公開日 | 2010-09-15 | | 最終更新日 | 2017-08-09 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | A novel series of positive modulators of the AMPA receptor: structure-based lead optimization.
Bioorg.Med.Chem.Lett., 20, 2010
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3PMW
 | | Ligand-binding domain of GluA2 (flip) ionotropic glutamate receptor in complex with an allosteric modulator | | 分子名称: | DIMETHYL SULFOXIDE, GLUTAMIC ACID, GLYCEROL, ... | | 著者 | Maclean, J.K.F, Jamieson, C, Brown, C.I, Campbell, R.A, Gillen, K.J, Gillespie, J, Kazemier, B, Kiczun, M, Lamont, Y, Lyons, A.J, Moir, E.M, Morrow, J.A, Pantling, J, Rankovic, Z, Smith, L. | | 登録日 | 2010-11-18 | | 公開日 | 2011-01-12 | | 最終更新日 | 2023-05-31 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Structure based evolution of a novel series of positive modulators of the AMPA receptor.
Bioorg.Med.Chem.Lett., 21, 2011
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3PMX
 | | Ligand-binding domain of GluA2 (flip) ionotropic glutamate receptor in complex with an allosteric modulator | | 分子名称: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, GLUTAMIC ACID, ... | | 著者 | Maclean, J.K.F, Jamieson, C, Brown, C.I, Campbell, R.A, Gillen, K.J, Gillespie, J, Kazemier, B, Kiczun, M, Lamont, Y, Lyons, A.J, Moir, E.M, Morrow, J.A, Pantling, J, Rankovic, Z, Smith, L. | | 登録日 | 2010-11-18 | | 公開日 | 2011-01-12 | | 最終更新日 | 2017-08-09 | | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | | 主引用文献 | Structure based evolution of a novel series of positive modulators of the AMPA receptor.
Bioorg.Med.Chem.Lett., 21, 2011
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3PMV
 | | Ligand-binding domain of GluA2 (flip) ionotropic glutamate receptor in complex with an allosteric modulator | | 分子名称: | GLUTAMIC ACID, GLYCEROL, Glutamate receptor 2, ... | | 著者 | Maclean, J.K.F, Jamieson, C, Brown, C.I, Campbell, R.A, Gillen, K.J, Gillespie, J, Kazemier, B, Kiczun, M, Lamont, Y, Lyons, A.J, Moir, E.M, Morrow, J.A, Pantling, J, Rankovic, Z, Smith, L. | | 登録日 | 2010-11-18 | | 公開日 | 2011-01-12 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Structure based evolution of a novel series of positive modulators of the AMPA receptor.
Bioorg.Med.Chem.Lett., 21, 2011
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3R30
 | | MK2 kinase bound to Compound 2 | | 分子名称: | 1-(2-aminoethyl)-3-[2-(quinolin-3-yl)pyridin-4-yl]-1H-pyrazole-5-carboxylic acid, MAP kinase-activated protein kinase 2 | | 著者 | Oubrie, A, Fisher, M. | | 登録日 | 2011-03-15 | | 公開日 | 2011-05-25 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | | 主引用文献 | Structure-based lead identification of ATP-competitive MK2 inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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3R2B
 | | MK2 kinase bound to Compound 5b | | 分子名称: | 2'-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-5',6'-dihydrospiro[piperidine-4,7'-pyrrolo[3,2-c]pyridin]-4'(1'H)-one, MAP kinase-activated protein kinase 2 | | 著者 | Oubrie, A, van Zeeland, M, Versteegh, J. | | 登録日 | 2011-03-14 | | 公開日 | 2011-05-25 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Structure-based lead identification of ATP-competitive MK2 inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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4A2J
 | | PR X-Ray structures in agonist conformations reveal two different mechanisms for partial agonism in 11beta-substituted steroids | | 分子名称: | 4-[(11BETA,17BETA)-17-METHOXY-17-(METHOXYMETHYL)-3-OXOESTRA-4,9-DIEN-11-YL]BENZALDEHYDE OXIME, PROGESTERONE RECEPTOR, SULFATE ION | | 著者 | Lusher, S.J, Raaijmakers, H.C.A, Bosch, R, Vu-Pham, D, McGuire, R, Oubrie, A, de Vlieg, J. | | 登録日 | 2011-09-27 | | 公開日 | 2012-04-04 | | 最終更新日 | 2018-02-07 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | X-ray structures of progesterone receptor ligand binding domain in its agonist state reveal differing mechanisms for mixed profiles of 11 beta-substituted steroids.
J. Biol. Chem., 287, 2012
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4APU
 | | PR X-Ray structures in agonist conformations reveal two different mechanisms for partial agonism in 11beta-substituted steroids | | 分子名称: | (8S,11R,13S,14S,16S,17S)-17-cyclopropylcarbonyl-16-ethenyl-13-methyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one, 2-CHLORO-N-[[4-(3,5-DIMETHYLISOXAZOL-4-YL)PHENYL]METHYL]-1,4-DIMETHYL-1H-PYRAZOLE-4-SULFONAMIDE, PROGESTERONE RECEPTOR, ... | | 著者 | Lusher, S.J, Raaijmakers, H.C.A, Bosch, R, Vu-Pham, D, McGuire, R, Oubrie, A, de Vlieg, J. | | 登録日 | 2012-04-06 | | 公開日 | 2012-04-25 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | X-ray structures of progesterone receptor ligand binding domain in its agonist state reveal differing mechanisms for mixed profiles of 11 beta-substituted steroids.
J. Biol. Chem., 287, 2012
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3R2Y
 | | MK2 kinase bound to Compound 1 | | 分子名称: | 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE, MALONATE ION, MAP kinase-activated protein kinase 2 | | 著者 | Oubrie, A, Leonard, P. | | 登録日 | 2011-03-15 | | 公開日 | 2011-05-25 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Structure-based lead identification of ATP-competitive MK2 inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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4FAT
 | | Ligand-binding domain of GluA2 (flip) ionotropic glutamate receptor in complex with an allosteric modulator | | 分子名称: | 2-({[4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide, GLUTAMIC ACID, GLYCEROL, ... | | 著者 | Maclean, J.K.F, Kazemier, B. | | 登録日 | 2012-05-22 | | 公開日 | 2012-07-11 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Functional analysis of a novel positive allosteric modulator of AMPA receptors derived from a structure-based drug design strategy.
Neuropharmacology, 64, 2013
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