Author results

6DCG
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DISCOVERY OF MK-8353: AN ORALLY BIOAVAILABLE DUAL MECHANISM ERK INHIBITOR FOR ONCOLOGY
Descriptor:Mitogen-activated protein kinase 1, SULFATE ION, (3S)-3-(methylsulfanyl)-1-(2-{4-[4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}-2-oxoethyl)-N-(3-{6-[(propan-2-yl)oxy]pyridin-3-yl}-1H-indazol-5-yl)pyrrolidine-3-carboxamide
Authors:Boga, S.B., Deng, Y., Zhu, L., Nan, Y., Cooper, A., Shipps Jr., G.W., Doll, R., Shih, N., Zhu, H., Sun, R., Wang, T., Paliwal, S., Tsui, H., Gao, X., Yao, X., Desai, J., Wang, J., Alhassan, A.B., Kelly, J., Patel, M., Muppalla, K., Gudipati, S., Zhang, L., Buevich, A., Hesk, D., Carr, D., Dayananth, P., Mei, H., Cox, K., Sherborne, B., Hruza, A.W., Xiao, L., Jin, W., Long, B., Liu, G., Taylor, S.A., Kirschmeier, P., Windsor, W.T., Bishop, R., Samatar, A.A.
Deposit date:2018-05-06
Release date:2018-08-08
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:MK-8353: Discovery of an Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology.
ACS Med Chem Lett, 9, 2018
4QYY
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DISCOVERY OF NOVEL, DUAL MECHANISM ERK INHIBITORS BY AFFINITY SELECTION SCREENING OF AN INACTIVE KINASE STATE
Descriptor:Mitogen-activated protein kinase 1, (3R)-1-{2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl}-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide, SULFATE ION
Authors:Deng, Y., Shipps, G.W., Cooper, A., English, J.M., Annis, D.A., Carr, D., Nan, Y., Wang, T., Zhu, Y.H., Chuang, C., Dayananth, P., Hruza, A.W., Xiao, L., Jin, W., Kirschmeier, P., Windsor, W.T., Samatar, A.A.
Deposit date:2014-07-26
Release date:2014-11-12
Last modified:2014-12-17
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Discovery of Novel, Dual Mechanism ERK Inhibitors by Affinity Selection Screening of an Inactive Kinase.
J.Med.Chem., 57, 2014
5C45
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SELECTIVE SMALL MOLECULE INHIBITION OF THE FMN RIBOSWITCH
Descriptor:FMN Riboswitch, POTASSIUM ION, MAGNESIUM ION, ...
Authors:Fischmann, T.O.
Deposit date:2015-06-17
Release date:2015-10-07
Last modified:2015-11-11
Method:X-RAY DIFFRACTION (2.93 Å)
Cite:Selective small-molecule inhibition of an RNA structural element.
Nature, 526, 2015
6CPW
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DISCOVERY OF 3(S)-THIOMETHYL PYRROLIDINE ERK INHIBITORS FOR ONCOLOGY
Descriptor:Mitogen-activated protein kinase 1, SULFATE ION, (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methylsulfanyl)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)pyrrolidine-3-carboxamide
Authors:Hruza, A., Hruza, A.
Deposit date:2018-03-14
Release date:2018-05-23
Last modified:2018-05-30
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Discovery of 3(S)-thiomethyl pyrrolidine ERK inhibitors for oncology.
Bioorg. Med. Chem. Lett., 28, 2018
3EQC
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X-RAY STRUCTURE OF THE HUMAN MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1 (MEK1) IN A TERNARY COMPLEX WITH COMPOUND 1, ATP-GS AND MG2P
Descriptor:Dual specificity mitogen-activated protein kinase kinase 1, 2-[(2-chloro-4-iodophenyl)amino]-N-{[(2R)-2,3-dihydroxypropyl]oxy}-3,4-difluorobenzamide, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, ...
Authors:Fischmann, T.O.
Deposit date:2008-09-30
Release date:2009-02-24
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal Structures of MEK1 Binary and Ternary Complexes with Nucleotides and Inhibitors.
Biochemistry, 48, 2009
3EQD
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X-RAY STRUCTURE OF THE HUMAN MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1 (MEK1) IN A BINARY COMPLEX WITH ATP-GS AND MG2P
Descriptor:Dual specificity mitogen-activated protein kinase kinase 1, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, MAGNESIUM ION, ...
Authors:Fischmann, T.O.
Deposit date:2008-09-30
Release date:2009-02-24
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal Structures of MEK1 Binary and Ternary Complexes with Nucleotides and Inhibitors.
Biochemistry, 48, 2009
3EQF
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X-RAY STRUCTURE OF THE HUMAN MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1 (MEK1) IN A BINARY COMPLEX WITH K252A AND MG2P
Descriptor:Dual specificity mitogen-activated protein kinase kinase 1, K-252A, MAGNESIUM ION, ...
Authors:Fischmann, T.O.
Deposit date:2008-09-30
Release date:2009-02-24
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Crystal Structures of MEK1 Binary and Ternary Complexes with Nucleotides and Inhibitors.
Biochemistry, 48, 2009
3EQG
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X-RAY STRUCTURE OF THE HUMAN MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1 (MEK1) IN A TERNARY COMPLEX WITH PD, ADP AND MG2P
Descriptor:Dual specificity mitogen-activated protein kinase kinase 1, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
Authors:Fischmann, T.O.
Deposit date:2008-09-30
Release date:2009-02-24
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal Structures of MEK1 Binary and Ternary Complexes with Nucleotides and Inhibitors.
Biochemistry, 48, 2009
3EQH
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X-RAY STRUCTURE OF THE HUMAN MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1 (MEK1) IN A TERNARY COMPLEX WITH U0126, ADP AND MG2P
Descriptor:Dual specificity mitogen-activated protein kinase kinase 1, (2Z)-bis{amino[(2-aminophenyl)sulfanyl]methylidene}butanedinitrile, ADENOSINE-5'-DIPHOSPHATE, ...
Authors:Fischmann, T.O.
Deposit date:2008-09-30
Release date:2009-02-24
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal Structures of MEK1 Binary and Ternary Complexes with Nucleotides and Inhibitors.
Biochemistry, 48, 2009
3EQI
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X-RAY STRUCTURE OF THE HUMAN MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1 (MEK1) IN A BINARY COMPLEX WITH ADP AND MG2P
Descriptor:Dual specificity mitogen-activated protein kinase kinase 1, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
Authors:Fischmann, T.O.
Deposit date:2008-09-30
Release date:2009-02-24
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal Structures of MEK1 Binary and Ternary Complexes with Nucleotides and Inhibitors.
Biochemistry, 48, 2009
5KX9
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SELECTIVE SMALL MOLECULE INHIBITION OF THE FMN RIBOSWITCH
Descriptor:FMN Riboswitch, POTASSIUM ION, MAGNESIUM ION, ...
Authors:Fischmann, T.O.
Deposit date:2016-07-20
Release date:2016-08-24
Last modified:2016-10-19
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Atomic resolution mechanistic studies of ribocil: A highly selective unnatural ligand mimic of the E. coli FMN riboswitch.
Rna Biol., 13, 2016