6U9N
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![BU of 6u9n by Molmil](/molmil-images/mine/6u9n) | MLL1 SET N3861I/Q3867L bound to inhibitor 14 (TC-5139) | 分子名称: | 5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(4-chlorophenyl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine, Histone-lysine N-methyltransferase, ZINC ION | 著者 | Petrunak, E.M, Stuckey, J.A. | 登録日 | 2019-09-09 | 公開日 | 2020-07-01 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Discovery of Potent Small-Molecule Inhibitors of MLL Methyltransferase. Acs Med.Chem.Lett., 11, 2020
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6U9R
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![BU of 6u9r by Molmil](/molmil-images/mine/6u9r) | MLL1 SET N3861I/Q3867L bound to inhibitor 12 (TC-5140) | 分子名称: | 5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(3-chlorophenyl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine, Histone-lysine N-methyltransferase, ZINC ION | 著者 | Petrunak, E.M, Stuckey, J.A. | 登録日 | 2019-09-09 | 公開日 | 2020-07-01 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Discovery of Potent Small-Molecule Inhibitors of MLL Methyltransferase. Acs Med.Chem.Lett., 11, 2020
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6U9M
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![BU of 6u9m by Molmil](/molmil-images/mine/6u9m) | MLL1 SET N3861I/Q3867L bound to inhibitor 16 (TC-5109) | 分子名称: | 5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(thiophen-2-yl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine, GLYCEROL, Histone-lysine N-methyltransferase, ... | 著者 | Petrunak, E.M, Stuckey, J.A. | 登録日 | 2019-09-09 | 公開日 | 2020-07-01 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Discovery of Potent Small-Molecule Inhibitors of MLL Methyltransferase. Acs Med.Chem.Lett., 11, 2020
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4PIK
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4PGK
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![BU of 4pgk by Molmil](/molmil-images/mine/4pgk) | Insights into Substrate and Metal Binding from the Crystal Structure of Cyanobacterial Aldehyde Deformylating Oxygenase with Substrate Bound | 分子名称: | 11-[2-(2-ethoxyethoxy)ethoxy]undecanal, Aldehyde decarbonylase, FE (III) ION | 著者 | Buer, B.C, Paul, B, Das, D, Stuckey, J.A, Marsh, E.N.G. | 登録日 | 2014-05-02 | 公開日 | 2014-12-24 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.17 Å) | 主引用文献 | Insights into substrate and metal binding from the crystal structure of cyanobacterial aldehyde deformylating oxygenase with substrate bound. Acs Chem.Biol., 9, 2014
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4PKA
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4PG0
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![BU of 4pg0 by Molmil](/molmil-images/mine/4pg0) | Insights into Substrate and Metal Binding from the Crystal Structure of Cyanobacterial Aldehyde Deformylating Oxygenase with Substrate Bound | 分子名称: | (1S,2S)-2-nonylcyclopropanecarboxylic acid, Aldehyde decarbonylase, DIMETHYL SULFOXIDE, ... | 著者 | Buer, B.C, Paul, B, Das, D, Stuckey, J.A, Marsh, E.N.G. | 登録日 | 2014-05-01 | 公開日 | 2014-11-26 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Insights into substrate and metal binding from the crystal structure of cyanobacterial aldehyde deformylating oxygenase with substrate bound. Acs Chem.Biol., 9, 2014
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4PIF
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4PIU
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4PIT
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4PKB
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4PK9
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3SW4
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![BU of 3sw4 by Molmil](/molmil-images/mine/3sw4) | |
3SPF
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![BU of 3spf by Molmil](/molmil-images/mine/3spf) | Crystal Structure of Bcl-xL bound to BM501 | 分子名称: | 4-(4-chlorophenyl)-1-[(3S)-3,4-dihydroxybutyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenyl-1H-pyrrole-2-carboxamide, Bcl-2-like protein 1, GLYCEROL | 著者 | Meagher, J.L, Stuckey, J.A. | 登録日 | 2011-07-01 | 公開日 | 2012-06-27 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Design of Bcl-2 and Bcl-xL Inhibitors with Subnanomolar Binding Affinities Based upon a New Scaffold. J.Med.Chem., 55, 2012
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3SP7
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![BU of 3sp7 by Molmil](/molmil-images/mine/3sp7) | Crystal Structure of Bcl-xL bound to BM903 | 分子名称: | 5-(4-chlorophenyl)-4-{3-[4-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]amino}phenyl)piperazin-1-yl]phenyl}-1,2-dimethyl-1H-pyrrole-3-carboxylic acid, ACETATE ION, Bcl-2-like protein 1, ... | 著者 | Meagher, J.L, Stuckey, J.A. | 登録日 | 2011-07-01 | 公開日 | 2012-07-04 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Structure-based design of a new class of potent Bcl-2/Bcl-xL inhibitors To be Published
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3SW7
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3TWE
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![BU of 3twe by Molmil](/molmil-images/mine/3twe) | Crystal Structure of the de novo designed peptide alpha4H | 分子名称: | ACETYL GROUP, TRIETHYLENE GLYCOL, alpha4H | 著者 | Buer, B.C, Meagher, J.L, Stuckey, J.A, Marsh, E.N.G. | 登録日 | 2011-09-21 | 公開日 | 2012-03-14 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.36 Å) | 主引用文献 | Structural basis for the enhanced stability of highly fluorinated proteins. Proc.Natl.Acad.Sci.USA, 109, 2012
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3TWG
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3TWF
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![BU of 3twf by Molmil](/molmil-images/mine/3twf) | Crystal structure of the de novo designed fluorinated peptide alpha4F3a | 分子名称: | ACETYL GROUP, SODIUM ION, TRIETHYLENE GLYCOL, ... | 著者 | Buer, B.C, Meagher, J.L, Stuckey, J.A, Marsh, E.N.G. | 登録日 | 2011-09-21 | 公開日 | 2012-03-14 | 最終更新日 | 2017-11-08 | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | 主引用文献 | Structural basis for the enhanced stability of highly fluorinated proteins. Proc.Natl.Acad.Sci.USA, 109, 2012
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5TRF
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![BU of 5trf by Molmil](/molmil-images/mine/5trf) | MDM2 in complex with SAR405838 | 分子名称: | (2'S,3R,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-N-(trans-4-hydroxycyclohexyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide, E3 ubiquitin-protein ligase Mdm2, GLYCEROL, ... | 著者 | Meagher, J.L, Stuckey, J.A. | 登録日 | 2016-10-26 | 公開日 | 2016-11-09 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | SAR405838: an optimized inhibitor of MDM2-p53 interaction that induces complete and durable tumor regression. Cancer Res., 74, 2014
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5T20
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![BU of 5t20 by Molmil](/molmil-images/mine/5t20) | Crystal Structure of Tarin Lectin bound to Trimannose | 分子名称: | 1,2-ETHANEDIOL, Lectin, alpha-D-mannopyranose, ... | 著者 | Pereira, P.R, Meagher, J.L, Stuckey, J.A. | 登録日 | 2016-08-22 | 公開日 | 2016-09-14 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | 主引用文献 | High-resolution crystal structures of Colocasia esculenta tarin lectin. Glycobiology, 27, 2017
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5T1X
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![BU of 5t1x by Molmil](/molmil-images/mine/5t1x) | Crystal Structure of Native Tarin Lectin | 分子名称: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Lectin, ... | 著者 | Pereira, P.R, Meagher, J.L, Stuckey, J.A. | 登録日 | 2016-08-22 | 公開日 | 2016-09-14 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | High-resolution crystal structures of Colocasia esculenta tarin lectin. Glycobiology, 27, 2017
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5U9T
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![BU of 5u9t by Molmil](/molmil-images/mine/5u9t) | The Tris-thiolate Zn(II)S3Cl Binding Site Engineered by D-Cysteine Ligands in de Novo Three-stranded Coiled Coil Environment | 分子名称: | ACETATE ION, CHLORIDE ION, POLYETHYLENE GLYCOL (N=34), ... | 著者 | Ruckthong, L, Peacock, A.F.A, Stuckey, J.A, Pecoraro, V.L. | 登録日 | 2016-12-18 | 公開日 | 2017-04-26 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | 主引用文献 | d-Cysteine Ligands Control Metal Geometries within De Novo Designed Three-Stranded Coiled Coils. Chemistry, 23, 2017
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5U9U
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![BU of 5u9u by Molmil](/molmil-images/mine/5u9u) | De Novo Three-stranded Coiled Coil Peptide Containing a Tris-thiolate Site Engineered by D-Cysteine Ligands | 分子名称: | Apo-(CoilSer L16(DCY))3, CHLORIDE ION, POLYETHYLENE GLYCOL (N=34), ... | 著者 | Ruckthong, L, Stuckey, J.A, Pecoraro, V.L. | 登録日 | 2016-12-18 | 公開日 | 2017-04-26 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | 主引用文献 | d-Cysteine Ligands Control Metal Geometries within De Novo Designed Three-Stranded Coiled Coils. Chemistry, 23, 2017
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5UOO
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![BU of 5uoo by Molmil](/molmil-images/mine/5uoo) | BRD4 bromodomain 2 in complex with CD161 | 分子名称: | 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indole, Bromodomain-containing protein 4 | 著者 | Meagher, J.L, Stuckey, J.A. | 登録日 | 2017-02-01 | 公開日 | 2017-05-17 | 最終更新日 | 2017-11-22 | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | 主引用文献 | Structure-Based Discovery of 4-(6-Methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethylisoxazole (CD161) as a Potent and Orally Bioavailable BET Bromodomain Inhibitor. J. Med. Chem., 60, 2017
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