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PDB: 49 件
5DT2
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BU of 5dt2 by Molmil
Crystal structure of Dot1L in complex with inhibitor CPD11 [N4-methyl-N2-(2-methyl-1-(2-phenoxyphenyl)-1H-indol-6-yl)pyrimidine-2,4-diamine]
分子名称: Histone-lysine N-methyltransferase, H3 lysine-79 specific, N~4~-methyl-N~2~-[2-methyl-1-(2-phenoxyphenyl)-1H-indol-6-yl]pyrimidine-2,4-diamine, ...
著者Scheufler, C, Gaul, C, Be, C, Moebitz, H.
登録日2015-09-17
公開日2016-06-15
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Discovery of Novel Dot1L Inhibitors through a Structure-Based Fragmentation Approach.
Acs Med.Chem.Lett., 7, 2016
5DRY
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BU of 5dry by Molmil
Crystal structure of Dot1L in complex with inhibitor CPD3 [N-(1-(2-chlorophenyl)-1H-indol-6-yl)-2-(2-(5-(2-chlorophenyl)-1H-tetrazol-1-yl)acetyl)hydrazinecarboxamide]
分子名称: Histone-lysine N-methyltransferase, H3 lysine-79 specific, N-[1-(2-chlorophenyl)-1H-indol-6-yl]-2-{[5-(2-chlorophenyl)-1H-tetrazol-1-yl]acetyl}hydrazinecarboxamide, ...
著者Scheufler, C, Gaul, C, Be, C, Moebitz, H.
登録日2015-09-16
公開日2016-06-15
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.41 Å)
主引用文献Discovery of Novel Dot1L Inhibitors through a Structure-Based Fragmentation Approach.
Acs Med.Chem.Lett., 7, 2016
5DSX
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BU of 5dsx by Molmil
Crystal structure of Dot1L in complex with inhibitor CPD10 [6'-chloro-1,4-dimethyl-5'-(2-methyl-6-((4-(methylamino)pyrimidin-2-yl)amino)-1H-indol-1-yl)-[3,3'-bipyridin]-2(1H)-one]
分子名称: 6'-chloro-1,4-dimethyl-5'-(2-methyl-6-{[4-(methylamino)pyrimidin-2-yl]amino}-1H-indol-1-yl)-3,3'-bipyridin-2(1H)-one, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ...
著者Scheufler, C, Gaul, C, Be, C, Moebitz, H.
登録日2015-09-17
公開日2016-06-15
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.41 Å)
主引用文献Discovery of Novel Dot1L Inhibitors through a Structure-Based Fragmentation Approach.
Acs Med.Chem.Lett., 7, 2016
5DRT
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BU of 5drt by Molmil
Crystal structure of Dot1L in complex with inhibitor CPD2 [2-(2-(5-((2-chlorophenoxy)methyl)-1H-tetrazol-1-yl)acetyl)-N-(4-chlorophenyl)hydrazinecarboxamide]
分子名称: 2-({5-[(2-chlorophenoxy)methyl]-1H-tetrazol-1-yl}acetyl)-N-(4-chlorophenyl)hydrazinecarboxamide, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ...
著者Scheufler, C, Gaul, C, Be, C, Moebitz, H.
登録日2015-09-16
公開日2016-06-15
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.69 Å)
主引用文献Discovery of Novel Dot1L Inhibitors through a Structure-Based Fragmentation Approach.
Acs Med.Chem.Lett., 7, 2016
5DTR
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BU of 5dtr by Molmil
Crystal structure of Dot1L in complex with inhibitor CPD5 [N-(2,6-dichlorophenyl)-4-methoxy-N-methylquinolin-6-amine]
分子名称: Histone-lysine N-methyltransferase, H3 lysine-79 specific, N-(2,6-dichlorophenyl)-4-methoxy-N-methylquinolin-6-amine
著者Scheufler, C, Be, C, Moebitz, H, Stauffer, F.
登録日2015-09-18
公開日2016-06-15
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.34 Å)
主引用文献Optimization of a Fragment-Based Screening Hit toward Potent DOT1L Inhibitors Interacting in an Induced Binding Pocket.
Acs Med.Chem.Lett., 7, 2016
5DTQ
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BU of 5dtq by Molmil
Crystal structure of Dot1L in complex with inhibitor CPD3 [(2,6-dichlorophenyl)(quinolin-6-yl)methanone]
分子名称: (2,6-dichlorophenyl)(quinolin-6-yl)methanone, Histone-lysine N-methyltransferase, H3 lysine-79 specific
著者Scheufler, C, Be, C, Moebitz, H, Stauffer, F.
登録日2015-09-18
公開日2016-06-15
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.61 Å)
主引用文献Optimization of a Fragment-Based Screening Hit toward Potent DOT1L Inhibitors Interacting in an Induced Binding Pocket.
Acs Med.Chem.Lett., 7, 2016
5DTM
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BU of 5dtm by Molmil
Crystal structure of Dot1L in complex with inhibitor CPD1 [4-(2,6-dichlorobenzoyl)-N-methyl-1H-pyrrole-2-carboxamide]
分子名称: 4-(2,6-dichlorobenzoyl)-N-methyl-1H-pyrrole-2-carboxamide, Histone-lysine N-methyltransferase, H3 lysine-79 specific
著者Scheufler, C, Be, C, Moebitz, H, Stauffer, F.
登録日2015-09-18
公開日2016-06-15
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Optimization of a Fragment-Based Screening Hit toward Potent DOT1L Inhibitors Interacting in an Induced Binding Pocket.
Acs Med.Chem.Lett., 7, 2016
3KGA
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BU of 3kga by Molmil
Crystal structure of MAPKAP kinase 2 (MK2) complexed with a potent 3-aminopyrazole ATP site inhibitor
分子名称: 6-{3-amino-1-[3-(1H-indol-6-yl)phenyl]-1H-pyrazol-4-yl}-3,4-dihydroisoquinolin-1(2H)-one, MAGNESIUM ION, MAP kinase-activated protein kinase 2
著者Kroemer, M, Velcicky, J, Izaac, A, Be, C, Huppertz, C, Pflieger, D, Schlapbach, A, Scheufler, C.
登録日2009-10-28
公開日2010-01-26
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Novel 3-aminopyrazole inhibitors of MK-2 discovered by scaffold hopping strategy.
Bioorg.Med.Chem.Lett., 20, 2010
9FL3
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BU of 9fl3 by Molmil
Crystal structure of IL-17A in complex with compound 26
分子名称: (~{E})-~{N}-[(~{S})-[4,4-bis(fluoranyl)cyclohexyl]-[7-[(1~{S})-2-methoxy-1-[(4~{S})-2-oxidanylidene-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-cyclopropyl-2-fluoranyl-prop-2-enamide, Interleukin-17A
著者Rondeau, J.M, Lehmann, S, Scheufler, C.
登録日2024-06-04
公開日2024-10-02
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (2.068 Å)
主引用文献Discovery and In Vivo Exploration of 1,3,4-Oxadiazole and alpha-Fluoroacrylate Containing IL-17 Inhibitors.
J.Med.Chem., 67, 2024
9FKX
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BU of 9fkx by Molmil
Crystal structure of IL-17A in complex with compound 18
分子名称: (4~{S})-1-[(~{R})-[2-[(~{S})-[4,4-bis(fluoranyl)cyclohexyl]-[[5-[1,1-bis(fluoranyl)ethyl]-1,3,4-oxadiazol-2-yl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropyl-methyl]-4-(trifluoromethyl)imidazolidin-2-one, Interleukin-17A
著者Rondeau, J.M, Lehmann, S, Scheufler, C.
登録日2024-06-04
公開日2024-10-02
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (2.048 Å)
主引用文献Discovery and In Vivo Exploration of 1,3,4-Oxadiazole and alpha-Fluoroacrylate Containing IL-17 Inhibitors.
J.Med.Chem., 67, 2024
7QK4
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BU of 7qk4 by Molmil
EED in complex with PRC2 allosteric inhibitor compound 22 (MAK683)
分子名称: CHLORIDE ION, Histone-lysine N-methyltransferase EZH2, N-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, ...
著者Zhao, K, Zhao, M, Luo, X, Zhang, H, Scheufler, C.
登録日2021-12-17
公開日2022-04-13
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.602 Å)
主引用文献Discovery of the Clinical Candidate MAK683: An EED-Directed, Allosteric, and Selective PRC2 Inhibitor for the Treatment of Advanced Malignancies.
J.Med.Chem., 65, 2022
7QJU
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BU of 7qju by Molmil
EED in complex with PRC2 allosteric inhibitor compound 7
分子名称: CHLORIDE ION, Histone-lysine N-methyltransferase EZH2, N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[4-[(dimethylamino)methyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, ...
著者Zhao, K, Zhao, M, Luo, X, Zhang, H, Scheufler, C.
登録日2021-12-17
公開日2022-04-13
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Discovery of the Clinical Candidate MAK683: An EED-Directed, Allosteric, and Selective PRC2 Inhibitor for the Treatment of Advanced Malignancies.
J.Med.Chem., 65, 2022
7QJG
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BU of 7qjg by Molmil
EED in complex with PRC2 allosteric inhibitor compound 6
分子名称: CHLORIDE ION, Histone-lysine N-methyltransferase EZH2, N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-8-[4-[(dimethylamino)methyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, ...
著者Zhao, K, Zhao, M, Luo, X, Zhang, H, Scheufler, C.
登録日2021-12-16
公開日2022-04-13
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Discovery of the Clinical Candidate MAK683: An EED-Directed, Allosteric, and Selective PRC2 Inhibitor for the Treatment of Advanced Malignancies.
J.Med.Chem., 65, 2022
3M2W
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BU of 3m2w by Molmil
Crystal structure of MAPKAK kinase 2 (MK2) complexed with a spiroazetidine-tetracyclic ATP site inhibitor
分子名称: 2'-(2-fluorophenyl)-1-methyl-6',8',9',11'-tetrahydrospiro[azetidine-3,10'-pyrido[3',4':4,5]pyrrolo[2,3-f]isoquinolin]-7'(5'H)-one, MAGNESIUM ION, MAP kinase-activated protein kinase 2
著者Kroemer, M, Revesz, L, Be, C, Izaac, A, Huppertz, C, Schlapbach, A, Scheufler, C.
登録日2010-03-08
公開日2010-07-28
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.41 Å)
主引用文献In vivo and in vitro SAR of tetracyclic MAPKAP-K2 (MK2) inhibitors. Part II.
Bioorg.Med.Chem.Lett., 20, 2010
1HZI
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BU of 1hzi by Molmil
INTERLEUKIN-4 MUTANT E9A
分子名称: INTERLEUKIN-4, SULFATE ION
著者Hulsmeyer, M, Scheufler, C, Dreyer, M.K.
登録日2001-01-25
公開日2001-08-29
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Structure of interleukin 4 mutant E9A suggests polar steering in receptor-complex formation.
Acta Crystallogr.,Sect.D, 57, 2001
1HX1
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BU of 1hx1 by Molmil
CRYSTAL STRUCTURE OF A BAG DOMAIN IN COMPLEX WITH THE HSC70 ATPASE DOMAIN
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BAG family molecular chaperone regulator 1, Heat shock 70 kDa protein 8
著者Sondermann, H, Scheufler, C, Moarefi, I.
登録日2001-01-11
公開日2001-03-07
最終更新日2019-12-18
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structure of a Bag/Hsc70 complex: convergent functional evolution of Hsp70 nucleotide exchange factors.
Science, 291, 2001
5MZ3
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BU of 5mz3 by Molmil
P38 ALPHA MUTANT C162S IN COMPLEX WITH CMPD2 [N-(4-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-3-(trifluoromethyl)benzamide]
分子名称: Mitogen-activated protein kinase 14, ~{N}-[3-(2-acetamidoimidazo[1,2-a]pyridin-6-yl)-4-methyl-phenyl]-3-(trifluoromethyl)benzamide
著者Cowan-Jacob, S.W, Scheufler, C.
登録日2017-01-30
公開日2017-11-15
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Imidazo[1,2-a]pyridin-6-yl-benzamide analogs as potent RAF inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
1FXK
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BU of 1fxk by Molmil
CRYSTAL STRUCTURE OF ARCHAEAL PREFOLDIN (GIMC).
分子名称: PREFOLDIN, PROTEIN (PREFOLDIN)
著者Siegert, R, Scheufler, C, Moarefi, I.
登録日2000-09-26
公開日2000-12-06
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structure of the molecular chaperone prefoldin: unique interaction of multiple coiled coil tentacles with unfolded proteins.
Cell(Cambridge,Mass.), 103, 2000
1K68
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Crystal Structure of the Phosphorylated Cyanobacterial Phytochrome Response Regulator RcpA
分子名称: MAGNESIUM ION, Phytochrome Response Regulator RcpA
著者Benda, C, Scheufler, C, Tandeau de Marsac, N, Gaertner, W.
登録日2001-10-15
公開日2003-12-16
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Crystal structures of two cyanobacterial response regulators in apo- and phosphorylated form reveal a novel dimerization motif of phytochrome-associated response regulators
Biophys.J., 87, 2004
1K66
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Crystal Structure of the Cyanobacterial Phytochrome Response Regulator, RcpB
分子名称: BETA-MERCAPTOETHANOL, Phytochrome Response Regulator RcpB
著者Benda, C, Scheufler, C, Tandeau de Marsac, N, Gaertner, W.
登録日2001-10-15
公開日2003-12-16
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Crystal structures of two cyanobacterial response regulators in apo- and phosphorylated form reveal a novel dimerization motif of phytochrome-associated response regulators
Biophys.J., 87, 2004
5MW4
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BU of 5mw4 by Molmil
Crystal structure of Dot1L in complex with inhibitor CPD7 [N-(3-(((R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl)(methyl)amino)propyl)-2-(3-(2-chloro-3-(2-methylpyridin-3-yl)benzo[b]thiophen-5-yl)ureido)acetamide]
分子名称: Histone-lysine N-methyltransferase, H3 lysine-79 specific, N~2~-{[2-chloro-3-(2-methylpyridin-3-yl)-1-benzothiophen-5-yl]carbamoyl}-N-(3-{methyl[(3R)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]amino}propyl)glycinamide, ...
著者Be, C, Koch, E, Gaul, C, Stauffer, F, Moebitz, H, Scheufler, C.
登録日2017-01-18
公開日2017-03-22
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.19 Å)
主引用文献Discovery of Potent, Selective, and Structurally Novel Dot1L Inhibitors by a Fragment Linking Approach.
ACS Med Chem Lett, 8, 2017
5MW3
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BU of 5mw3 by Molmil
Crystal structure of Dot1L in complex with inhibitor CPD1 [N6-(2,6-dichlorophenyl)-N6-(pent-2-yn-1-yl)quinoline-4,6-diamine] and inhibitor CPD2 [(R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-amine]
分子名称: (3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-amine, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ...
著者Be, C, Koch, E, Gaul, C, Stauffer, F, Moebitz, H, Scheufler, C.
登録日2017-01-18
公開日2017-03-22
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.09 Å)
主引用文献Discovery of Potent, Selective, and Structurally Novel Dot1L Inhibitors by a Fragment Linking Approach.
ACS Med Chem Lett, 8, 2017
5MVS
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BU of 5mvs by Molmil
Crystal structure of Dot1L in complex with adenosine and inhibitor CPD1 [N6-(2,6-dichlorophenyl)-N6-(pent-2-yn-1-yl)quinoline-4,6-diamine]
分子名称: ADENOSINE, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ...
著者Be, C, Koch, E, Gaul, C, Stauffer, F, Moebitz, H, Scheufler, C.
登録日2017-01-17
公開日2017-03-22
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.18 Å)
主引用文献Discovery of Potent, Selective, and Structurally Novel Dot1L Inhibitors by a Fragment Linking Approach.
ACS Med Chem Lett, 8, 2017
3KRR
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Crystal Structure of JAK2 complexed with a potent quinoxaline ATP site inhibitor
分子名称: 8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(1-piperidin-4-yl-1H-pyrazol-4-yl)quinoxaline, Tyrosine-protein kinase JAK2
著者Tavares, G.A, Gerspacher, M, Kroemer, M, Scheufler, C.
登録日2009-11-19
公開日2010-07-21
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Potent and Selective Inhibition of Polycythemia by the Quinoxaline JAK2 Inhibitor NVP-BSK805
Mol.Cancer Ther., 9, 2010
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