7MU7
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![BU of 7mu7 by Molmil](/molmil-images/mine/7mu7) | Ask1 bound to compound 3 | 分子名称: | 1,2-ETHANEDIOL, 3-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-1-(pyrazin-2-yl)-1H-pyrazole-4-carboxamide, DIMETHYL SULFOXIDE, ... | 著者 | Chodaparambil, J.V, Marcotte, D.J. | 登録日 | 2021-05-14 | 公開日 | 2022-05-18 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.298 Å) | 主引用文献 | Discovery of Potent, Selective and CNS-Penetrant Apoptosis Signal-regulating Kinase 1 (ASK1) Inhibitors that Modulate Brain Inflammation in Vivo To Be Published
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3ZTG
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![BU of 3ztg by Molmil](/molmil-images/mine/3ztg) | Solution structure of the RING finger-like domain of Retinoblastoma Binding Protein-6 (RBBP6) | 分子名称: | E3 UBIQUITIN-PROTEIN LIGASE RBBP6, ZINC ION | 著者 | Kappo, M.A, Ab, E, Atkinson, R.A, Faro, A, Muleya, V, Mulaudzi, T, Poole, J.O, McKenzie, J.M, Pugh, D.J.R. | 登録日 | 2011-07-07 | 公開日 | 2011-12-07 | 最終更新日 | 2024-06-19 | 実験手法 | SOLUTION NMR | 主引用文献 | Solution Structure of the Ring Finger-Like Domain of Retinoblastoma Binding Protein-6 (Rbbp6) Suggests It Functions as a U-Box J.Biol.Chem., 287, 2012
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4ZJW
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![BU of 4zjw by Molmil](/molmil-images/mine/4zjw) | RORgamma in complex with inverse agonist 16 | 分子名称: | 4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-1,2,3,4-tetrahydroquinolin-6-yl]-N-methylbenzamide, Nuclear receptor ROR-gamma | 著者 | Marcotte, D.J. | 登録日 | 2015-04-29 | 公開日 | 2015-06-17 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Discovery of biaryl carboxylamides as potent ROR gamma inverse agonists. Bioorg.Med.Chem.Lett., 25, 2015
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1Z5O
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![BU of 1z5o by Molmil](/molmil-images/mine/1z5o) | Crystal structure of MTA/AdoHcy nucleosidase Asp197Asn mutant complexed with 5'-methylthioadenosine | 分子名称: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, MTA/SAH nucleosidase | 著者 | Lee, J.E, Smith, G.D, Horvatin, C, Huang, D.J.T, Cornell, K.A, Riscoe, M.K, Howell, P.L. | 登録日 | 2005-03-18 | 公開日 | 2005-10-04 | 最終更新日 | 2023-08-23 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Structural snapshots of MTA/AdoHcy nucleosidase along the reaction coordinate provide insights into enzyme and nucleoside flexibility during catalysis J.Mol.Biol., 352, 2005
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4ZJR
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![BU of 4zjr by Molmil](/molmil-images/mine/4zjr) | RORgamma in complex with inverse agonist 48 | 分子名称: | 6-chloro-4'-[(2-chloro-6-fluorobenzoyl)(methyl)amino]-3'-(2,2,2-trifluoroethoxy)biphenyl-3-carboxamide, Nuclear receptor ROR-gamma | 著者 | Marcotte, D.J. | 登録日 | 2015-04-29 | 公開日 | 2015-06-17 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.702 Å) | 主引用文献 | Discovery of biaryl carboxylamides as potent ROR gamma inverse agonists. Bioorg.Med.Chem.Lett., 25, 2015
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4AA7
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![BU of 4aa7 by Molmil](/molmil-images/mine/4aa7) | E.coli GlmU in complex with an antibacterial inhibitor | 分子名称: | BIFUNCTIONAL PROTEIN GLMU, N-(2,4-dimethoxy-5-{[(2R)-2-methyl-2,3-dihydro-1H-indol-1-yl]sulfonyl}phenyl)acetamide, SULFATE ION | 著者 | Otterbein, L, Breed, J, Ogg, D.J. | 登録日 | 2011-11-30 | 公開日 | 2012-08-15 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Inhibitors of Acetyltransferase Domain of N-Acetylglucosamine-1-Phosphate-Uridyltransferase/ Glucosamine-1-Phosphate-Acetyltransferase (Glmu). Part 1: Hit to Lead Evaluation of a Novel Arylsulfonamide Series. Bioorg.Med.Chem.Lett., 22, 2012
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4AAW
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![BU of 4aaw by Molmil](/molmil-images/mine/4aaw) | S.pneumoniae GlmU in complex with an antibacterial inhibitor | 分子名称: | 4-{[1-(2-{[({5-[(3-carboxypropanoyl)amino]-2,4-dimethoxyphenyl}sulfonyl)amino]methyl}phenyl)piperidin-4-yl]methoxy}-4-oxobutanoic acid, BIFUNCTIONAL PROTEIN GLMU, SULFATE ION | 著者 | Otterbein, L, Breed, J, Ogg, D.J. | 登録日 | 2011-12-05 | 公開日 | 2012-02-15 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Inhibitors of Acetyltransferase Domain of N-Acetylglucosamine-1-Phosphate-Uridyltransferase/ Glucosamine-1-Phosphate-Acetyltransferase (Glmu). Part 1: Hit to Lead Evaluation of a Novel Arylsulfonamide Series. Bioorg.Med.Chem.Lett., 22, 2012
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4AC3
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![BU of 4ac3 by Molmil](/molmil-images/mine/4ac3) | S.pneumoniae GlmU in complex with an antibacterial inhibitor | 分子名称: | BIFUNCTIONAL PROTEIN GLMU, N-{2,4-DIMETHOXY-5-[(2-PIPERIDIN-1-YLBENZYL)sulfamoyl]phenyl}acetamide, SULFATE ION | 著者 | Otterbein, L, Breed, J, Ogg, D.J. | 登録日 | 2011-12-12 | 公開日 | 2012-02-15 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Inhibitors of Acetyltransferase Domain of N-Acetylglucosamine-1-Phosphate-Uridyltransferase/ Glucosamine-1-Phosphate-Acetyltransferase (Glmu). Part 1: Hit to Lead Evaluation of a Novel Arylsulfonamide Series. Bioorg.Med.Chem.Lett., 22, 2012
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2AFQ
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4ZOM
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![BU of 4zom by Molmil](/molmil-images/mine/4zom) | RORgamma in complex with inverse agonist 4j. | 分子名称: | N-{4-[3-(acetylamino)-1-(propan-2-yl)-1H-pyrazol-5-yl]-2-[(1R,5S)-3-azabicyclo[3.1.0]hex-3-yl]phenyl}-2-chloro-6-fluoro-N-methylbenzamide, Nuclear receptor ROR-gamma | 著者 | Marcotte, D.J. | 登録日 | 2015-05-06 | 公開日 | 2015-06-17 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.27 Å) | 主引用文献 | Discovery of novel pyrazole-containing benzamides as potent ROR gamma inverse agonists. Bioorg.Med.Chem.Lett., 25, 2015
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4ZSG
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![BU of 4zsg by Molmil](/molmil-images/mine/4zsg) | MITOGEN ACTIVATED PROTEIN KINASE 7 IN COMPLEX WITH INHIBITOR | 分子名称: | 3-amino-5-[(4-chlorophenyl)amino]-N-(propan-2-yl)-1H-1,2,4-triazole-1-carboxamide, GLYCEROL, Mitogen-activated protein kinase 7 | 著者 | Tucker, J, Ogg, D.J. | 登録日 | 2015-05-13 | 公開日 | 2016-05-04 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | 主引用文献 | Discovery of a novel allosteric inhibitor-binding site in ERK5: comparison with the canonical kinase hinge ATP-binding site. Acta Crystallogr D Struct Biol, 72, 2016
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7Q9N
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![BU of 7q9n by Molmil](/molmil-images/mine/7q9n) | Transthyretin complexed with (E)-4-(2-(naphthalen-2-yl)vinyl)benzene-1,2-diol | 分子名称: | 4-[(~{E})-2-naphthalen-2-ylethenyl]benzene-1,2-diol, Transthyretin | 著者 | Derbyshire, D.J, Hammarstrom, P, von Castelmur, E, Begum, A. | 登録日 | 2021-11-12 | 公開日 | 2022-11-23 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | Transthyretin Binding Mode Dichotomy of Fluorescent trans -Stilbene Ligands. Acs Chem Neurosci, 14, 2023
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7Q9L
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![BU of 7q9l by Molmil](/molmil-images/mine/7q9l) | Transthyretin complexed with (E)-4-(2-(naphthalen-1-yl)vinyl)benzene-1,2-diol | 分子名称: | 4-[(~{E})-2-naphthalen-1-ylethenyl]benzene-1,2-diol, GLYCEROL, SODIUM ION, ... | 著者 | Derbyshire, D.J, Hammarstrom, P, von Castelmur, E, Begum, A. | 登録日 | 2021-11-12 | 公開日 | 2022-11-23 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | Transthyretin Binding Mode Dichotomy of Fluorescent trans -Stilbene Ligands. Acs Chem Neurosci, 14, 2023
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7Q9O
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![BU of 7q9o by Molmil](/molmil-images/mine/7q9o) | Complex of Transthyretin with resveratrol exhibits multiple binding modes | 分子名称: | GLYCEROL, RESVERATROL, SODIUM ION, ... | 著者 | Derbyshire, D.J, Hammarstrom, P, von Castelmur, E, Begum, A. | 登録日 | 2021-11-12 | 公開日 | 2022-11-23 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | 主引用文献 | Transthyretin Binding Mode Dichotomy of Fluorescent trans -Stilbene Ligands. Acs Chem Neurosci, 14, 2023
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6TYM
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![BU of 6tym by Molmil](/molmil-images/mine/6tym) | KEAP1 Kelch domain in complex with Compound 9 | 分子名称: | (3S)-3-[2-(benzenecarbonyl)-5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid, DIMETHYL SULFOXIDE, GLYCEROL, ... | 著者 | Marcotte, D.J. | 登録日 | 2019-08-09 | 公開日 | 2020-01-15 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.422 Å) | 主引用文献 | Design, synthesis and identification of novel, orally bioavailable non-covalent Nrf2 activators. Bioorg.Med.Chem.Lett., 30, 2020
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6TYP
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![BU of 6typ by Molmil](/molmil-images/mine/6typ) | KEAP1 Kelch domain in complex with Compound 2 | 分子名称: | (3S)-3-[2-(benzenecarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid, FORMIC ACID, Kelch-like ECH-associated protein 1 | 著者 | Marcotte, D.J. | 登録日 | 2019-08-09 | 公開日 | 2020-01-15 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Design, synthesis and identification of novel, orally bioavailable non-covalent Nrf2 activators. Bioorg.Med.Chem.Lett., 30, 2020
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4BXW
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![BU of 4bxw by Molmil](/molmil-images/mine/4bxw) | Crystal Structure of the Prothrombinase Complex from the Venom of Pseudonaja Textilis | 分子名称: | COAGULATION FACTOR V, FACTOR XA, GLYCEROL, ... | 著者 | Lechtenberg, B.C, Murray-Rust, T.A, Johnson, D.J.D, Adams, T.E, Krishnaswamy, S, Camire, R.M, Huntington, J.A. | 登録日 | 2013-07-16 | 公開日 | 2013-07-31 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.71 Å) | 主引用文献 | Crystal Structure of the Prothrombinase Complex from the Venom of Pseudonaja Textilis. Blood, 122, 2013
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1YIV
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![BU of 1yiv by Molmil](/molmil-images/mine/1yiv) | Structure of myelin P2 protein from Equine spinal cord | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, LAURYL DIMETHYLAMINE-N-OXIDE, Myelin P2 protein | 著者 | Hunter, D.J.B, MacMaster, R, Rozak, A.W, Riboldi-Tunnicliffe, A, Grifiths, I.R, Freer, A.A. | 登録日 | 2005-01-13 | 公開日 | 2005-07-26 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Structure of myelin P2 protein from equine spinal cord. Acta Crystallogr.,Sect.D, 61, 2005
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6URF
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![BU of 6urf by Molmil](/molmil-images/mine/6urf) | Malic enzyme from Mycobacterium tuberculosis | 分子名称: | GLYCEROL, NAD-dependent malic enzyme | 著者 | Cuthbert, B.J, Burley, K.H, Goulding, C.W, Mathews, E.I, Beste, D.J. | 登録日 | 2019-10-23 | 公開日 | 2020-10-28 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (3.6 Å) | 主引用文献 | Structural and Molecular Dynamics of Mycobacterium tuberculosis Malic Enzyme, a Potential Anti-TB Drug Target. Acs Infect Dis., 7, 2021
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6NZM
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![BU of 6nzm by Molmil](/molmil-images/mine/6nzm) | Brutons tyrosine kinase in complex with compound 50. | 分子名称: | 1,2-ETHANEDIOL, N-[2-fluoro-6-(pyrrolidin-1-yl)phenyl]-N'-{3-[(2R)-1-(2-hydroxyethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]phenyl}urea, Tyrosine-protein kinase BTK | 著者 | Marcotte, D.J. | 登録日 | 2019-02-14 | 公開日 | 2019-06-12 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | 主引用文献 | Optimization of novel reversible Bruton's tyrosine kinase inhibitors identified using Tethering-fragment-based screens. Bioorg.Med.Chem., 27, 2019
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1MUC
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![BU of 1muc by Molmil](/molmil-images/mine/1muc) | STRUCTURE OF MUCONATE LACTONIZING ENZYME AT 1.85 ANGSTROMS RESOLUTION | 分子名称: | MANGANESE (II) ION, MUCONATE LACTONIZING ENZYME | 著者 | Helin, S, Kahn, P.C, Guha, B.H.L, Mallows, D.J, Goldman, A. | 登録日 | 1995-09-20 | 公開日 | 1996-07-11 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | The refined X-ray structure of muconate lactonizing enzyme from Pseudomonas putida PRS2000 at 1.85 A resolution. J.Mol.Biol., 254, 1995
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5TA8
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![BU of 5ta8 by Molmil](/molmil-images/mine/5ta8) | Crystal structure of PLK1 in complex with a novel 5,6-dihydroimidazolo[1,5-f]pteridine inhibitor | 分子名称: | 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Serine/threonine-protein kinase PLK1, ZINC ION | 著者 | Skene, R.J, Hosfield, D.J. | 登録日 | 2016-09-09 | 公開日 | 2017-02-22 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Structure-based design and SAR development of 5,6-dihydroimidazolo[1,5-f]pteridine derivatives as novel Polo-like kinase-1 inhibitors. Bioorg. Med. Chem. Lett., 27, 2017
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5T1Z
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![BU of 5t1z by Molmil](/molmil-images/mine/5t1z) | Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with Ethoxytriphenylethylene and GRIP Peptide | 分子名称: | 4,4'-[(1Z)-1-(4-ethoxyphenyl)but-1-ene-1,2-diyl]diphenol, Estrogen receptor, Nuclear receptor coactivator 2 | 著者 | Fanning, S.W, Rajan, S.S, Maximov, P.Y, Abderrahman, B.H, Surojeet, S, Fernandes, D.J, Fan, P, Curpan, R.F, Greene, G.L, Jordan, V.C. | 登録日 | 2016-08-22 | 公開日 | 2017-08-30 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.102 Å) | 主引用文献 | Endoxifen, 4-Hydroxytamoxifen and an Estrogenic Derivative Modulate Estrogen Receptor Complex Mediated Apoptosis in Breast Cancer. Mol. Pharmacol., 94, 2018
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4AK3
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![BU of 4ak3 by Molmil](/molmil-images/mine/4ak3) | Crystal structure of Human fibrillar procollagen type III C- propeptide trimer | 分子名称: | CALCIUM ION, COLLAGEN ALPHA-1(III) CHAIN | 著者 | Bourhis, J.M, Mariano, N, Zhao, Y, Harlos, K, Jones, E.Y, Moali, C, Aghajari, N, Hulmes, D.J.S. | 登録日 | 2012-02-21 | 公開日 | 2012-09-12 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (3.5 Å) | 主引用文献 | Structural Basis of Fibrillar Collagen Trimerization and Related Genetic Disorders. Nat.Struct.Mol.Biol., 19, 2012
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4ZSJ
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![BU of 4zsj by Molmil](/molmil-images/mine/4zsj) | MITOGEN ACTIVATED PROTEIN KINASE 7 IN COMPLEX WITH INHIBITOR | 分子名称: | 3-amino-5-[(4-chloro-3-methylphenyl)amino]-N-(propan-2-yl)-1H-1,2,4-triazole-1-carboxamide, GLYCEROL, Mitogen-activated protein kinase 7 | 著者 | Tucker, J, Ogg, D.J. | 登録日 | 2015-05-13 | 公開日 | 2016-05-04 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.48 Å) | 主引用文献 | Discovery of a novel allosteric inhibitor-binding site in ERK5: comparison with the canonical kinase hinge ATP-binding site. Acta Crystallogr D Struct Biol, 72, 2016
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