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6HN3
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wildtype form (apo) of human GPX4 with Se-Cys46
分子名称: CHLORIDE ION, ETHANOL, GLYCEROL, ...
著者Hillig, R.C, Moosmayer, D, Hilpmann, A, Hoffmann, J, Schnirch, L, Eaton, J.K, Badock, V, Gradl, S.
登録日2018-09-13
公開日2020-04-01
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.01 Å)
主引用文献Crystal structures of the selenoprotein glutathione peroxidase 4 in its apo form and in complex with the covalently bound inhibitor ML162.
Acta Crystallogr D Struct Biol, 77, 2021
6HKQ
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Human GPX4 in complex with covalent Inhibitor ML162 (S enantiomer)
分子名称: (2~{S})-2-[2-chloranylethanoyl-(3-chloranyl-4-methoxy-phenyl)amino]-~{N}-(2-phenylethyl)-2-thiophen-2-yl-ethanamide, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ...
著者Hillig, R.C, Moosmayer, D, Hilpmann, A, Hoffmann, L, Schnirch, L, Eaton, J.K, Badock, V, Gradl, S.
登録日2018-09-07
公開日2020-04-01
最終更新日2022-12-07
実験手法X-RAY DIFFRACTION (1.54 Å)
主引用文献Crystal structures of the selenoprotein glutathione peroxidase 4 in its apo form and in complex with the covalently bound inhibitor ML162.
Acta Crystallogr D Struct Biol, 77, 2021
6TAN
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X-RAY STRUCTURE OF HUMAN K-RAS G12C IN COMPLEX WITH COVALENT ISOQUINOLINONE INHIBITOR (COMPOUND 17)
分子名称: 7-(2-fluoranyl-6-oxidanyl-phenyl)-3-[(3~{R})-1-propanoylpyrrolidin-3-yl]-4~{H}-2,6-naphthyridin-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ...
著者Hillig, R.C, Eis, K, Badock, V.
登録日2019-10-30
公開日2020-04-08
最終更新日2020-06-03
実験手法X-RAY DIFFRACTION (1.16 Å)
主引用文献Computationally Empowered Workflow Identifies Novel Covalent Allosteric Binders for KRASG12C.
Chemmedchem, 15, 2020
5ARG
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SMYD2 in complex with SGC probe BAY-598
分子名称: GLYCEROL, N-LYSINE METHYLTRANSFERASE SMYD2, N-[1-(N'-CYANO-N-[3-(DIFLUOROMETHOXY)PHENYL]CARBAMIMIDOYL)-3-(3,4-DICHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-4-YL]-N-ETHYL-2-HYDROXYACETAMIDE, ...
著者Hillig, R.C, Badock, V, Barak, N, Stellfeld, T, Eggert, E, ter Laak, A, Weiske, J, Christ, C.D, Koehr, S, Stoeckigt, D, Mowat, J, Mueller, T, Fernandez-Montalvan, A.E, Hartung, I.V, Stresemann, C, Brumby, T, Weinmann, H.
登録日2015-09-24
公開日2016-04-27
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Discovery and Characterization of a Highly Potent and Selective Aminopyrazoline-Based in Vivo Probe (Bay-598) for the Protein Lysine Methyltransferase Smyd2.
J.Med.Chem., 59, 2016
5ARF
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SMYD2 in complex with small molecule inhibitor compound-2
分子名称: N-LYSINE METHYLTRANSFERASE SMYD2, N-[3-(4-CHLOROPHENYL)-1-{N'-CYANO-N-[3-(DIFLUOROMETHOXY)PHENYL]CARBAMIMIDOYL}-4,5-DIHYDRO-1H- PYRAZOL-4-YL]-N-ETHYL-2-HYDROXYACETAMIDE, S-ADENOSYLMETHIONINE, ...
著者Hillig, R.C, Badock, V, Barak, N, Stellfeld, T, Eggert, E, ter Laak, A, Weiske, J, Christ, C.D, Koehr, S, Stoeckigt, D, Mowat, J, Mueller, T, Fernandez-Montalvan, A.E, Hartung, I.V, Stresemann, C, Brumby, T, Weinmann, H.
登録日2015-09-24
公開日2016-04-27
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.92 Å)
主引用文献Discovery and Characterization of a Highly Potent and Selective Aminopyrazoline-Based in Vivo Probe (Bay-598) for the Protein Lysine Methyltransferase Smyd2.
J.Med.Chem., 59, 2016
5OVD
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Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in new crystal form
分子名称: 1,2-ETHANEDIOL, Son of sevenless homolog 1
著者Hillig, R.C, Moosmayer, D, Hilpmann, A, Bader, B, Schroeder, J, Wortmann, L, Sautier, B, Kahmann, J, Wegener, D, Briem, H, Petersen, K, Badock, V.
登録日2017-08-28
公開日2019-02-06
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
5OVG
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Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor compound 18
分子名称: 1,2-ETHANEDIOL, Son of sevenless homolog 1, ~{N}-[(1~{R})-1-[5-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-3-yl)thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine
著者Hillig, R.C, Sautier, B, Schroeder, J, Moosmayer, D, Hilpmann, A, Stegmann, C.M, Briem, H, Boemer, U, Weiske, J, Badock, V, Petersen, K, Kahmann, J, Wegener, D, Bohnke, N, Eis, K, Graham, K, Wortmann, L, von Nussbaum, F, Bader, B.
登録日2017-08-28
公開日2019-02-06
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
5OVH
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Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor compound 21
分子名称: 1,2-ETHANEDIOL, Son of sevenless homolog 1, [2-[5-[(1~{R})-1-[(6,7-dimethoxy-2-methyl-5,8-dihydroquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methanol
著者Hillig, R.C, Sautier, B, Schroeder, J, Moosmayer, D, Hilpmann, A, Stegmann, C.M, Briem, H, Boemer, U, Weiske, J, Badock, V, Petersen, K, Kahmann, J, Wegener, D, Bohnke, N, Eis, K, Graham, K, Wortmann, L, von Nussbaum, F, Bader, B.
登録日2017-08-28
公開日2019-02-06
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
5OVI
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Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor BAY-293 (compound 23)
分子名称: 1,2-ETHANEDIOL, 6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine, Son of sevenless homolog 1
著者Hillig, R.C, Sautier, B, Schroeder, J, Moosmayer, D, Hilpmann, A, Stegmann, C.M, Briem, H, Boemer, U, Weiske, J, Badock, V, Petersen, K, Kahmann, J, Wegener, D, Bohnke, N, Eis, K, Graham, K, Wortmann, L, von Nussbaum, F, Bader, B.
登録日2017-08-28
公開日2019-02-06
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
5OVF
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Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor compound 17
分子名称: 1,2-ETHANEDIOL, 6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[3-(1~{H}-pyrazol-4-yl)phenyl]ethyl]quinazolin-4-amine, Son of sevenless homolog 1
著者Hillig, R.C, Sautier, B, Schroeder, J, Moosmayer, D, Hilpmann, A, Stegmann, C.M, Briem, H, Boemer, U, Weiske, J, Badock, V, Petersen, K, Kahmann, J, Wegener, D, Bohnke, N, Eis, K, Graham, K, Wortmann, L, von Nussbaum, F, Bader, B.
登録日2017-08-28
公開日2019-02-06
最終更新日2019-11-06
実験手法X-RAY DIFFRACTION (2.01 Å)
主引用文献Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
5OVE
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BU of 5ove by Molmil
Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor compound 1
分子名称: 1,2-ETHANEDIOL, 6,7-dimethoxy-~{N}-[(1~{R})-1-naphthalen-1-ylethyl]quinazolin-4-amine, Son of sevenless homolog 1
著者Hillig, R.C, Sautier, B, Schroeder, J, Moosmayer, D, Hilpmann, A, Stegmann, C.M, Briem, H, Boemer, U, Weiske, J, Badock, V, Petersen, K, Kahmann, J, Wegener, D, Bohnke, N, Eis, K, Graham, K, Wortmann, L, von Nussbaum, F, Bader, B.
登録日2017-08-28
公開日2019-02-06
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
2XJ2
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BU of 2xj2 by Molmil
Protein kinase Pim-1 in complex with small molecule inhibitor
分子名称: (2E)-3-{3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl}prop-2-enoic acid, PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KINASE PIM-1
著者Schulz, M.N, Fanghanel, J, Schafer, M, Badock, V, Briem, H, Boemer, U, Nguyen, D, Husemann, M, Hillig, R.C.
登録日2010-07-01
公開日2011-02-23
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors
Acta Crystallogr.,Sect.D, 67, 2011
2XJ0
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Protein kinase Pim-1 in complex with fragment-4 from crystallographic fragment screen
分子名称: (E)-3-(2-AMINO-PYRIDINE-5YL)-ACRYLIC ACID, PROTO-ONCOGENE SERINE/THREONINE PROTEIN KINASE PIM-1
著者Schulz, M.N, Fanghanel, J, Schafer, M, Badock, V, Briem, H, Boemer, U, Nguyen, D, Husemann, M, Hillig, R.C.
登録日2010-07-01
公開日2011-02-23
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (3.1 Å)
主引用文献Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors
Acta Crystallogr.,Sect.D, 67, 2011
2XIZ
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Protein kinase Pim-1 in complex with fragment-3 from crystallographic fragment screen
分子名称: (E)-PYRIDIN-4-YL-ACRYLIC ACID, PROTO-ONCOGENE SERINE/THREONINE PROTEIN KINASE PIM-1
著者Schulz, M.N, Fanghanel, J, Schafer, M, Badock, V, Briem, H, Boemer, U, Nguyen, D, Husemann, M, Hillig, R.C.
登録日2010-07-01
公開日2011-02-23
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.21 Å)
主引用文献Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors
Acta Crystallogr.,Sect.D, 67, 2011
2XIY
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Protein kinase Pim-1 in complex with fragment-2 from crystallographic fragment screen
分子名称: 2-HYDROXYMETHYL-BENZOIMIDAZOLE, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者Schulz, M.N, Fanghanel, J, Schafer, M, Badock, V, Briem, H, Boemer, U, Nguyen, D, Husemann, M, Hillig, R.C.
登録日2010-07-01
公開日2011-02-23
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors
Acta Crystallogr.,Sect.D, 67, 2011
2XIX
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Protein kinase Pim-1 in complex with fragment-1 from crystallographic fragment screen
分子名称: 3,5-DIAMINO-1H-[1,2,4]TRIAZOLE, PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KINASE PIM-1
著者Schulz, M.N, Fanghanel, J, Schafer, M, Badock, V, Briem, H, Boemer, U, Nguyen, D, Husemann, M, Hillig, R.C.
登録日2010-07-01
公開日2011-02-23
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors
Acta Crystallogr.,Sect.D, 67, 2011
2XJ1
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Protein kinase Pim-1 in complex with small molecule inibitor
分子名称: (2E)-3-(3-{6-[(TRANS-4-AMINOCYCLOHEXYL)AMINO]PYRAZIN-2-YL}PHENYL)PROP-2-ENOIC ACID, PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KINASE PIM-1
著者Schulz, M.N, Fanghanel, J, Schafer, M, Badock, V, Briem, H, Boemer, U, Nguyen, D, Husemann, M, Hillig, R.C.
登録日2010-07-01
公開日2011-02-23
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.13 Å)
主引用文献Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors
Acta Crystallogr.,Sect.D, 67, 2011
6EPM
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BU of 6epm by Molmil
Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with KRAS(G12C) and fragment screening hit F1
分子名称: (1-phenyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)methanamine, GLYCEROL, GTPase KRas, ...
著者Hillig, R.C, Moosmayer, D, Hilpmann, A, Bader, B, Schroeder, J, Wortmann, L, Sautier, B, Kahmann, J, Wegener, D, Briem, H, Petersen, K, Badock, V.
登録日2017-10-12
公開日2019-02-06
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
6EPP
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BU of 6epp by Molmil
RAS GUANINE EXCHANGE FACTOR SOS1 (REM-CDC25) IN COMPLEX WITH KRAS(G12C) AND FRAGMENT SCREENING HIT F4
分子名称: GLYCEROL, GTPase KRas, Son of sevenless homolog 1, ...
著者Hillig, R.C, Moosmayer, D, Hilpmann, A, Bader, B, Schroeder, J, Wortmann, L, Sautier, B, Kahmann, J, Wegener, D, Briem, H, Petersen, K, Badock, V.
登録日2017-10-12
公開日2019-02-06
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
6EPN
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Ras guanine exchange factor SOS1 (Rem-cdc25) in complex with KRAS(G12C) and fragment screening hit F2
分子名称: 1-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-ethanone, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Hillig, R.C, Moosmayer, D, Hilpmann, A, Bader, B, Schroeder, J, Wortmann, L, Sautier, B, Kahmann, J, Wegener, D, Briem, H, Petersen, K, Badock, V.
登録日2017-10-12
公開日2019-02-06
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
6EPL
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BU of 6epl by Molmil
Ras guanine exchange factor SOS1 (Rem-cdc25) in complex with KRAS(G12C)
分子名称: GLYCEROL, GTPase KRas, Son of sevenless homolog 1
著者Hillig, R.C, Moosmayer, D, Hilpmann, A, Bader, B, Schroeder, J, Wortmann, L, Sautier, B, Briem, H, Petersen, K, Badock, V.
登録日2017-10-12
公開日2019-02-06
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
6EPO
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RAS GUANINE EXCHANGE FACTOR SOS1 (REM-CDC25) IN COMPLEX WITH KRAS(G12C) AND FRAGMENT SCREENING HIT F3
分子名称: 3-(4-chlorophenyl)propan-1-amine, GLYCEROL, GTPase KRas, ...
著者Hillig, R.C, Moosmayer, D, Hilpmann, A, Bader, B, Schroeder, J, Wortmann, L, Sautier, B, Kahmann, J, Wegener, D, Briem, H, Petersen, K, Badock, V.
登録日2017-10-12
公開日2019-02-06
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
2JB6
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Fab fragment in complex with small molecule hapten, crystal form-2
分子名称: 2-{(1E,3Z,5E,7E)-7-[3,3-DIMETHYL-5-SULFO-1-(2-SULFOETHYL)-1,3-DIHYDRO-2H-INDOL-2-YLIDENE]-4-METHYLHEPTA-1,3,5-TRIEN-1-YL}-3,3-DIMETHYL-5-SULFO-1-(2-SULFOETHYL)-3H-INDOLIUM, FAB FRAGMENT MOR03268 HEAVY CHAIN, FAB FRAGMENT MOR03268 LIGHT CHAIN
著者Hillig, R.C, Baesler, S, Malawski, G, Badock, V, Bahr, I, Schirner, M, Licha, K.
登録日2006-12-03
公開日2008-01-08
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.85 Å)
主引用文献Fab Mor03268 Triggers Absorption Shift of a Diagnostic Dye Via Packaging in a Solvent-Shielded Fab Dimer Interface
J.Mol.Biol., 377, 2008
2JB5
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Fab fragment in complex with small molecule hapten, crystal form-1
分子名称: 2-{(1E,3Z,5E,7E)-7-[3,3-DIMETHYL-5-SULFO-1-(2-SULFOETHYL)-1,3-DIHYDRO-2H-INDOL-2-YLIDENE]-4-METHYLHEPTA-1,3,5-TRIEN-1-YL}-3,3-DIMETHYL-5-SULFO-1-(2-SULFOETHYL)-3H-INDOLIUM, FAB FRAGMENT MOR03268 HEAVY CHAIN, FAB FRAGMENT MOR03268 LIGHT CHAIN
著者Hillig, R.C, Baesler, S, Malawski, G, Badock, V, Bahr, I, Schirner, M, Licha, K.
登録日2006-12-03
公開日2008-01-08
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Fab Mor03268 Triggers Absorption Shift of a Diagnostic Dye Via Packaging in a Solvent-Shielded Fab Dimer Interface
J.Mol.Biol., 377, 2008
4UF0
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BU of 4uf0 by Molmil
Crystal structure of JmjC domain of human histone demethylase UTY in complex with epitherapuetic compound 2-(((2-((2-(dimethylamino)ethyl) (ethyl)amino)-2-oxoethyl)amino)methyl)isonicotinic acid.
分子名称: 1,2-ETHANEDIOL, 2-{[(2-{[(E)-2-(dimethylamino)ethenyl](ethyl)amino}-2-oxoethyl)amino]methyl}pyridine-4-carboxylic acid, FE (II) ION, ...
著者Srikannathasan, V, Johansson, C, Gileadi, C, Tobias, K, Kopec, J, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Oppermann, U.
登録日2014-12-22
公開日2015-01-14
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Structural Analysis of Human Kdm5B Guides Histone Demethylase Inhibitor Development.
Nat.Chem.Biol., 12, 2016

 

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