4LOO
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![BU of 4loo by Molmil](/molmil-images/mine/4loo) | Structural basis of autoactivation of p38 alpha induced by TAB1 (Monoclinic crystal form) | 分子名称: | 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, Mitogen-activated protein kinase 14, TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 | 著者 | Chaikuad, A, DeNicola, G.F, Krojer, T, Allerston, C.K, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Marber, M.S, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2013-07-13 | 公開日 | 2013-08-21 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Mechanism and consequence of the autoactivation of p38 alpha mitogen-activated protein kinase promoted by TAB1. Nat.Struct.Mol.Biol., 20, 2013
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4LOQ
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![BU of 4loq by Molmil](/molmil-images/mine/4loq) | Structural basis of autoactivation of p38 alpha induced by TAB1 (Tetragonal crystal form with bound sulphate) | 分子名称: | 1,2-ETHANEDIOL, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, Mitogen-activated protein kinase 14, ... | 著者 | Chaikuad, A, DeNicola, G.F, Yue, W.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Marber, M.S, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2013-07-13 | 公開日 | 2013-08-21 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.319 Å) | 主引用文献 | Mechanism and consequence of the autoactivation of p38 alpha mitogen-activated protein kinase promoted by TAB1. Nat.Struct.Mol.Biol., 20, 2013
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3ITK
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![BU of 3itk by Molmil](/molmil-images/mine/3itk) | Crystal structure of human UDP-glucose dehydrogenase Thr131Ala, apo form. | 分子名称: | 1,2-ETHANEDIOL, TETRAETHYLENE GLYCOL, UDP-glucose 6-dehydrogenase | 著者 | Chaikuad, A, Egger, S, Yue, W.W, Sethi, R, Filippakopoulos, P, Muniz, J.R.C, von Delft, F, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A.M, Kavanagh, K.L, Nidetzky, B, Oppermann, U, Structural Genomics Consortium (SGC) | 登録日 | 2009-08-28 | 公開日 | 2009-09-15 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Structure and mechanism of human UDP-glucose 6-dehydrogenase. J.Biol.Chem., 286, 2011
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6FT8
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![BU of 6ft8 by Molmil](/molmil-images/mine/6ft8) | Crystal structure of CLK1 in complex with inhibitor 8g | 分子名称: | 1,2-ETHANEDIOL, 3-(3-hydroxyphenyl)-1~{H}-pyrrolo[3,4-g]indol-8-one, CHLORIDE ION, ... | 著者 | Chaikuad, A, Walter, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Kunick, C, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2018-02-20 | 公開日 | 2018-05-16 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | Molecular structures of cdc2-like kinases in complex with a new inhibitor chemotype. PLoS ONE, 13, 2018
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3KHU
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![BU of 3khu by Molmil](/molmil-images/mine/3khu) | Crystal structure of human UDP-glucose dehydrogenase Glu161Gln, in complex with thiohemiacetal intermediate | 分子名称: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, UDP-glucose 6-dehydrogenase, ... | 著者 | Chaikuad, A, Egger, S, Yue, W.W, Guo, K, Sethi, R, Filippakopoulos, P, Muniz, J.R.C, von Delft, F, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A.M, Kavanagh, K.L, Nidetzky, B, Oppermann, U, Structural Genomics Consortium (SGC) | 登録日 | 2009-10-30 | 公開日 | 2009-11-17 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Structural and Kinetic Evidence That Catalytic Reaction of Human UDP-glucose 6-Dehydrogenase Involves Covalent Thiohemiacetal and Thioester Enzyme Intermediates. J.Biol.Chem., 287, 2012
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6GLB
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![BU of 6glb by Molmil](/molmil-images/mine/6glb) | Crystal structure of JAK3 in complex with Compound 20 (FM484) | 分子名称: | 1,2-ETHANEDIOL, 1-phenylurea, 3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)furan-2-yl]propanenitrile, ... | 著者 | Chaikuad, A, Forster, M, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Laufer, S.A, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2018-05-23 | 公開日 | 2018-06-27 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Development, Optimization, and Structure-Activity Relationships of Covalent-Reversible JAK3 Inhibitors Based on a Tricyclic Imidazo[5,4- d]pyrrolo[2,3- b]pyridine Scaffold. J. Med. Chem., 61, 2018
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6FT9
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![BU of 6ft9 by Molmil](/molmil-images/mine/6ft9) | Crystal structure of CLK1 in complex with inhibitor 16 | 分子名称: | 2-bromanyl-3-phenyl-1~{H}-pyrrolo[3,4-g]indol-8-one, BROMIDE ION, Dual specificity protein kinase CLK1, ... | 著者 | Chaikuad, A, Walter, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Kunick, C, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2018-02-20 | 公開日 | 2018-05-16 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | 主引用文献 | Molecular structures of cdc2-like kinases in complex with a new inhibitor chemotype. PLoS ONE, 13, 2018
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6FT7
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![BU of 6ft7 by Molmil](/molmil-images/mine/6ft7) | Crystal structure of CLK3 in complex with compound 8a | 分子名称: | 1,2-ETHANEDIOL, 3-phenyl-1~{H}-pyrrolo[3,4-g]indol-8-one, Dual specificity protein kinase CLK3, ... | 著者 | Chaikuad, A, Walter, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Kunick, C, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2018-02-20 | 公開日 | 2018-05-16 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | 主引用文献 | Molecular structures of cdc2-like kinases in complex with a new inhibitor chemotype. PLoS ONE, 13, 2018
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4LOP
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![BU of 4lop by Molmil](/molmil-images/mine/4lop) | Structural basis of autoactivation of p38 alpha induced by TAB1 (Tetragonal crystal form) | 分子名称: | 1,2-ETHANEDIOL, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, L(+)-TARTARIC ACID, ... | 著者 | Chaikuad, A, DeNicola, G.F, Krojer, T, Allerston, C.K, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Marber, M.S, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2013-07-13 | 公開日 | 2013-08-21 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.049 Å) | 主引用文献 | Mechanism and consequence of the autoactivation of p38 alpha mitogen-activated protein kinase promoted by TAB1. Nat.Struct.Mol.Biol., 20, 2013
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6I5K
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![BU of 6i5k by Molmil](/molmil-images/mine/6i5k) | Crystal structure of CLK1 in complexed with furo[3,2-b]pyridine compound VN345 (derivative of compound 12h) | 分子名称: | 5-(1-methylpyrazol-4-yl)-3-(3-propan-2-yloxyphenyl)furo[3,2-b]pyridine, Dual specificity protein kinase CLK1, GLYCEROL, ... | 著者 | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2018-11-13 | 公開日 | 2019-01-09 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Furo[3,2-b]pyridine: A Privileged Scaffold for Highly Selective Kinase Inhibitors and Effective Modulators of the Hedgehog Pathway. Angew. Chem. Int. Ed. Engl., 58, 2019
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4QUT
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![BU of 4qut by Molmil](/molmil-images/mine/4qut) | Structure of the bromodomain of human ATPase family AAA domain-containing protein 2 (ATAD2) complexed with Histone H4-K(ac)12 | 分子名称: | 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, Histone H4, ... | 著者 | Chaikuad, A, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2014-07-12 | 公開日 | 2014-07-30 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Atad2 is a generalist facilitator of chromatin dynamics in embryonic stem cells. J Mol Cell Biol, 8, 2016
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4QUU
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![BU of 4quu by Molmil](/molmil-images/mine/4quu) | Structure of the bromodomain of human ATPase family AAA domain-containing protein 2 (ATAD2) complexed with Histone H4-K(ac)5 | 分子名称: | 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, Histone H4, ... | 著者 | Chaikuad, A, Felletar, I, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2014-07-12 | 公開日 | 2014-07-30 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Atad2 is a generalist facilitator of chromatin dynamics in embryonic stem cells. J Mol Cell Biol, 8, 2016
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5LAR
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![BU of 5lar by Molmil](/molmil-images/mine/5lar) | Crystal structure of p38 alpha MAPK14 in complex with VPC00628 | 分子名称: | 5-azanyl-~{N}-[[4-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | 著者 | Chaikuad, A, Petersen, L.K, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2016-06-14 | 公開日 | 2016-07-06 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Novel p38alpha MAP kinase inhibitors identified from yoctoReactor DNA-encoded small molecule library Medchemcomm, 7, 2016
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5LVQ
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![BU of 5lvq by Molmil](/molmil-images/mine/5lvq) | Crystal structure of human PCAF bromodomain in complex with compound-D (CPD-D), N-methyl-2-(tetrahydro-2H-pyran-4-yloxy)benzamide | 分子名称: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, Histone acetyltransferase KAT2B, ... | 著者 | Chaikuad, A, Filippakopoulos, P, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Hopkins, A.L, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2016-09-14 | 公開日 | 2016-10-26 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Discovery of New Bromodomain Scaffolds by Biosensor Fragment Screening. ACS Med Chem Lett, 7, 2016
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5MY8
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![BU of 5my8 by Molmil](/molmil-images/mine/5my8) | Crystal structure of SRPK1 in complex with SPHINX31 | 分子名称: | 1,2-ETHANEDIOL, CITRIC ACID, DIMETHYL SULFOXIDE, ... | 著者 | Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2017-01-25 | 公開日 | 2017-05-10 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Development of Potent, Selective SRPK1 Inhibitors as Potential Topical Therapeutics for Neovascular Eye Disease. ACS Chem. Biol., 12, 2017
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5LWN
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![BU of 5lwn by Molmil](/molmil-images/mine/5lwn) | Crystal structure of JAK3 in complex with Compound 5 (FM409) | 分子名称: | (2~{S})-2-cyano-~{N},~{N}-dimethyl-3-[5-[3-[(1~{S},2~{R})-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]propanamide, (~{Z})-2-cyano-~{N},~{N}-dimethyl-3-[5-[3-[(1~{S},2~{R})-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]prop-2-enamide, 1,2-ETHANEDIOL, ... | 著者 | Chaikuad, A, Forster, M, Mukhopadhyay, S, Kupinska, K, Ellis, K, Mahajan, P, Burgess-Brown, N, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Laufer, S.A, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2016-09-18 | 公開日 | 2016-10-26 | 最終更新日 | 2016-11-30 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Selective JAK3 Inhibitors with a Covalent Reversible Binding Mode Targeting a New Induced Fit Binding Pocket. Cell Chem Biol, 23, 2016
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5MYV
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![BU of 5myv by Molmil](/molmil-images/mine/5myv) | Crystal structure of SRPK2 in complex with compound 1 | 分子名称: | 5-methyl-~{N}-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]furan-2-carboxamide, DIMETHYL SULFOXIDE, SRSF protein kinase 2,SRSF protein kinase 2, ... | 著者 | Chaikuad, A, Pike, A.C.W, Savitsky, P, von Delft, F, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2017-01-29 | 公開日 | 2017-05-10 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | Development of Potent, Selective SRPK1 Inhibitors as Potential Topical Therapeutics for Neovascular Eye Disease. ACS Chem. Biol., 12, 2017
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5LWM
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![BU of 5lwm by Molmil](/molmil-images/mine/5lwm) | Crystal structure of JAK3 in complex with Compound 4 (FM381) | 分子名称: | 1,2-ETHANEDIOL, 1-phenylurea, 2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-~{N},~{N}-dimethyl-prop-2-enamide, ... | 著者 | Chaikuad, A, Forster, M, Mukhopadhyay, S, Kupinska, K, Ellis, K, Mahajan, P, Burgess-Brown, N, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Laufer, S.A, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2016-09-18 | 公開日 | 2016-10-26 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Selective JAK3 Inhibitors with a Covalent Reversible Binding Mode Targeting a New Induced Fit Binding Pocket. Cell Chem Biol, 23, 2016
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5LVR
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![BU of 5lvr by Molmil](/molmil-images/mine/5lvr) | Crystal structure of human PCAF bromodomain in complex with compound-E (CPD-E) | 分子名称: | 1,2-ETHANEDIOL, 5-methyl-2-phenyl-1,2,3-triazole-4-carboxamide, DIMETHYL SULFOXIDE, ... | 著者 | Chaikuad, A, Filippakopoulos, P, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Hopkins, A.L, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2016-09-14 | 公開日 | 2016-10-26 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Discovery of New Bromodomain Scaffolds by Biosensor Fragment Screening. ACS Med Chem Lett, 7, 2016
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7AVQ
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![BU of 7avq by Molmil](/molmil-images/mine/7avq) | Crystal structure of haspin in complex with disubstituted imidazo[1,2- b]pyridazine inhibitor (compound 12) | 分子名称: | (2~{R})-2-[[3-(2~{H}-indazol-5-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, GLYCEROL, ... | 著者 | Chaikuad, A, Bonnet, P, Routier, S, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2020-11-05 | 公開日 | 2020-11-18 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Design of new disubstituted imidazo[1,2- b ]pyridazine derivatives as selective Haspin inhibitors. Synthesis, binding mode and anticancer biological evaluation. J Enzyme Inhib Med Chem, 35, 2020
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6SJM
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![BU of 6sjm by Molmil](/molmil-images/mine/6sjm) | Crystal structure of the Retinoic Acid Receptor alpha in complex with compound 24 (JP175) | 分子名称: | 2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]ethanoic acid, Nuclear receptor coactivator 2, Retinoic acid receptor RXR-alpha | 著者 | Chaikuad, A, Pollinger, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2019-08-13 | 公開日 | 2019-09-18 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.52 Å) | 主引用文献 | A Novel Biphenyl-based Chemotype of Retinoid X Receptor Ligands Enables Subtype and Heterodimer Preferences. Acs Med.Chem.Lett., 10, 2019
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4OUC
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![BU of 4ouc by Molmil](/molmil-images/mine/4ouc) | Structure of human haspin in complex with histone H3 substrate | 分子名称: | (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, 1,2-ETHANEDIOL, Histone H3.2, ... | 著者 | Chaikuad, A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2014-02-15 | 公開日 | 2014-04-16 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Modulation of the chromatin phosphoproteome by the haspin protein kinase. Mol Cell Proteomics, 13, 2014
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7OOX
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![BU of 7oox by Molmil](/molmil-images/mine/7oox) | Crystal structure of PIM1 in complex with ARC-3126 | 分子名称: | 1,2-ETHANEDIOL, Inhibitor ARC-3126, PHOSPHATE ION, ... | 著者 | Chaikuad, A, Dixon-Clarke, S.E, Nonga, O.E, Uri, A, Bullock, A, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2021-05-28 | 公開日 | 2021-08-04 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | 主引用文献 | Crystal Structure-Guided Design of Bisubstrate Inhibitors and Photoluminescent Probes for Protein Kinases of the PIM Family. Molecules, 26, 2021
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7OOV
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![BU of 7oov by Molmil](/molmil-images/mine/7oov) | Crystal structure of PIM1 in complex with ARC-1411 | 分子名称: | 1,2-ETHANEDIOL, Inhibitor ARC-1411, SULFATE ION, ... | 著者 | Chaikuad, A, Dixon-Clarke, S.E, Nonga, O.E, Uri, A, Bullock, A, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2021-05-28 | 公開日 | 2021-08-04 | 最終更新日 | 2024-04-10 | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | 主引用文献 | Crystal Structure-Guided Design of Bisubstrate Inhibitors and Photoluminescent Probes for Protein Kinases of the PIM Family. Molecules, 26, 2021
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7OOW
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![BU of 7oow by Molmil](/molmil-images/mine/7oow) | Crystal structure of PIM1 in complex with ARC-1415 | 分子名称: | 1,2-ETHANEDIOL, INHIBITOR ARC-1415, MAGNESIUM ION, ... | 著者 | Chaikuad, A, Dixon-Clarke, S.E, Nonga, O.E, Uri, A, Bullock, A, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2021-05-28 | 公開日 | 2021-08-04 | 最終更新日 | 2024-04-10 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Crystal Structure-Guided Design of Bisubstrate Inhibitors and Photoluminescent Probes for Protein Kinases of the PIM Family. Molecules, 26, 2021
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