7T9H
 
 | | HIV Integrase in complex with Compound-15 | | 分子名称: | (2S)-tert-butoxy[2-methyl-4-(4-methylphenyl)quinolin-3-yl]acetic acid, Integrase, MAGNESIUM ION | | 著者 | Khan, J.A, Lewis, H, Kish, K. | | 登録日 | 2021-12-19 | | 公開日 | 2022-04-06 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.53 Å) | | 主引用文献 | Design, Synthesis, and Preclinical Profiling of GSK3739936 (BMS-986180), an Allosteric Inhibitor of HIV-1 Integrase with Broad-Spectrum Activity toward 124/125 Polymorphs.
J.Med.Chem., 65, 2022
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7T9O
 | | HIV Integrase in complex with Compound-25 | | 分子名称: | (2S)-tert-butoxy[4-(4,4-dimethylpiperidin-1-yl)-5-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,6-dimethylpyridin-3-yl]acetic acid, GLYCEROL, Integrase, ... | | 著者 | Khan, J.A, Lewis, H, Kish, K. | | 登録日 | 2021-12-19 | | 公開日 | 2022-04-06 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Design, Synthesis, and Preclinical Profiling of GSK3739936 (BMS-986180), an Allosteric Inhibitor of HIV-1 Integrase with Broad-Spectrum Activity toward 124/125 Polymorphs.
J.Med.Chem., 65, 2022
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7U2U
 | | CRYSTAL STRUCTURE OF HIV-1 INTEGRASE COMPLEXED WITH Compound-2a AKA (2S)-2-(TERT-BUTOXY)-2-[7-(4,4-DIMETHYLPIPE RIDIN-1-YL)-8-{4-[2-(4-FLUOROPHENYL)ETHOXY]PHENYL}-2,5-DIM ETHYLIMIDAZO[1,2-A]PYRIDIN-6-YL]ACETIC ACID | | 分子名称: | (2S)-tert-butoxy[(4S)-7-(4,4-dimethylpiperidin-1-yl)-8-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,5-dimethylimidazo[1,2-a]pyridin-6-yl]acetic acid, Integrase, SULFATE ION | | 著者 | Khan, J.A, lewis, H, Kish, K. | | 登録日 | 2022-02-24 | | 公開日 | 2022-06-08 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.839 Å) | | 主引用文献 | Scaffold modifications to the 4-(4,4-dimethylpiperidinyl) 2,6-dimethylpyridinyl class of HIV-1 allosteric integrase inhibitors.
Bioorg.Med.Chem., 67, 2022
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8DJD
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8DJE
 | | CRYSTAL STRUCTURE OF GLYCOGEN SYNTHASE KINASE 3 BETA COMPLEXED WITH 3-[(CYCLOPROPYLMETHYL)AMINO] -N-(4-PHENYLPYRIDIN-3-YL)IMIDAZO[1,2-B]PYRIDAZINE-8-CARBOX AMIDE | | 分子名称: | (4S)-3-[(cyclopropylmethyl)amino]-N-(4-phenylpyridin-3-yl)imidazo[1,2-b]pyridazine-8-carboxamide, Glycogen synthase kinase-3 beta | | 著者 | Lewis, H.A, Muckelbauer, J.K. | | 登録日 | 2022-06-30 | | 公開日 | 2023-03-22 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.374 Å) | | 主引用文献 | Design, Structure-Activity Relationships, and In Vivo Evaluation of Potent and Brain-Penetrant Imidazo[1,2- b ]pyridazines as Glycogen Synthase Kinase-3 beta (GSK-3 beta ) Inhibitors.
J.Med.Chem., 66, 2023
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8DJC
 | | CRYSTAL STRUCTURE OF GLYCOGEN SYNTHASE KINASE 3 BETA COMPLEXED WITH (4S)-N-{4-[(2S)-2-methylmorpholin-4-yl] pyridin-3-yl}-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide | | 分子名称: | (4S)-N-{4-[(2S)-2-methylmorpholin-4-yl]pyridin-3-yl}-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide, Glycogen synthase kinase-3 beta | | 著者 | Lewis, H.A, Muckelbauer, J.K. | | 登録日 | 2022-06-30 | | 公開日 | 2023-03-22 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.463 Å) | | 主引用文献 | Design, Structure-Activity Relationships, and In Vivo Evaluation of Potent and Brain-Penetrant Imidazo[1,2- b ]pyridazines as Glycogen Synthase Kinase-3 beta (GSK-3 beta ) Inhibitors.
J.Med.Chem., 66, 2023
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8FF8
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5ENM
 | | Compound 10 | | 分子名称: | (2~{R},4~{S},6~{S})-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-thiazinan-2-amine, Beta-secretase 1, GLYCEROL, ... | | 著者 | Lewis, H.A. | | 登録日 | 2015-11-09 | | 公開日 | 2016-10-05 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | | 主引用文献 | Targeting the BACE1 Active Site Flap Leads to a Potent Inhibitor That Elicits Robust Brain A beta Reduction in Rodents.
Acs Med.Chem.Lett., 7, 2016
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5ENK
 | | Compound 18 | | 分子名称: | (4~{S},6~{S})-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine, Beta-secretase 1, GLYCEROL, ... | | 著者 | Lewis, H.A. | | 登録日 | 2015-11-09 | | 公開日 | 2016-07-06 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.11 Å) | | 主引用文献 | Targeting the BACE1 Active Site Flap Leads to a Potent Inhibitor That Elicits Robust Brain A beta Reduction in Rodents.
Acs Med.Chem.Lett., 7, 2016
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2PZG
 | | Minimal human CFTR first nucleotide binding domain as a monomer | | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, GLYCEROL, ... | | 著者 | Atwell, S, Conners, K, Emtage, S, Gheyi, T, Glenn, N.R, Hendle, J, Lewis, H.A, Lu, F, Rodgers, L.A, Romero, R, Sauder, J.M, Smith, D, Tien, H, Wasserman, S.R, Zhao, X. | | 登録日 | 2007-05-18 | | 公開日 | 2007-10-09 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Structures of a minimal human CFTR first nucleotide-binding domain as a monomer, head-to-tail homodimer, and pathogenic mutant.
Protein Eng.Des.Sel., 23, 2010
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2PZE
 | | Minimal human CFTR first nucleotide binding domain as a head-to-tail dimer | | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION | | 著者 | Atwell, S, Conners, K, Emtage, S, Gheyi, T, Glenn, N.R, Hendle, J, Lewis, H.A, Lu, F, Rodgers, L.A, Romero, R, Sauder, J.M, Smith, D, Tien, H, Wasserman, S.R, Zhao, X. | | 登録日 | 2007-05-17 | | 公開日 | 2007-10-09 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Structures of a minimal human CFTR first nucleotide-binding domain as a monomer, head-to-tail homodimer, and pathogenic mutant.
Protein Eng.Des.Sel., 23, 2010
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2PZF
 | | Minimal human CFTR first nucleotide binding domain as a head-to-tail dimer with delta F508 | | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, MAGNESIUM ION | | 著者 | Atwell, S, Conners, K, Emtage, S, Gheyi, T, Glenn, N.R, Hendle, J, Lewis, H.A, Lu, F, Rodgers, L.A, Romero, R, Sauder, J.M, Smith, D, Tien, H, Wasserman, S.R, Zhao, X. | | 登録日 | 2007-05-18 | | 公開日 | 2007-10-09 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structures of a minimal human CFTR first nucleotide-binding domain as a monomer, head-to-tail homodimer, and pathogenic mutant.
Protein Eng.Des.Sel., 23, 2010
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7UOQ
 | | CRYSTAL STRUCTURE OF HIV-1 INTEGRASE COMPLEXED WITH (2S)-2-(TERT-BUTOXY)-2-(5-{2-[(2-CHLORO-6-M ETHYLPHENYL)METHYL]-1,2,3,4-TETRAHYDROISOQUINOLIN-6-YL}-4- (4,4-DIMETHYLPIPERIDIN-1-YL)-2-METHYLPYRIDIN-3-YL)ACETIC ACID | | 分子名称: | (2S)-tert-butoxy[(5M)-5-{2-[(2-chloro-6-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl}-4-(4,4-dimethylpiperidin-1-yl)-2-methylpyridin-3-yl]acetic acid, Integrase, SULFATE ION | | 著者 | Lewis, H.A, Muckelbauer, J.K. | | 登録日 | 2022-04-13 | | 公開日 | 2022-07-06 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.8867 Å) | | 主引用文献 | Discovery and Preclinical Profiling of GSK3839919, a Potent HIV-1 Allosteric Integrase Inhibitor.
Acs Med.Chem.Lett., 13, 2022
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8FUR
 | | Crystal structure of human IDO1 with compound 11 | | 分子名称: | Indoleamine 2,3-dioxygenase 1, N-(4-methylphenyl)-N'-[(1P,2'P)-4-propoxy-5-propyl-2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-yl]urea | | 著者 | Critton, D.A, Lewis, H.A. | | 登録日 | 2023-01-18 | | 公開日 | 2023-04-26 | | 最終更新日 | 2023-05-03 | | 実験手法 | X-RAY DIFFRACTION (2.285 Å) | | 主引用文献 | Synthesis and biological evaluation of biaryl alkyl ethers as inhibitors of IDO1.
Bioorg.Med.Chem.Lett., 88, 2023
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5KQF
 | | (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-4-methyl-6-pyrimidin-5-yl-5,6-dihydro-1,3-thiazin-2-amine (compound 12) bound to BACE1 | | 分子名称: | (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-4-methyl-6-pyrimidin-5-yl-5,6-dihydro-1,3-thiazin-2-amine, Beta-secretase 1 | | 著者 | Lewis, H.A, Wu, Y.J, Rajamani, R, Thompson, L.A. | | 登録日 | 2016-07-06 | | 公開日 | 2016-09-07 | | 最終更新日 | 2016-10-05 | | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | | 主引用文献 | Discovery of S3-Truncated, C-6 Heteroaryl Substituted Aminothiazine beta-Site APP Cleaving Enzyme-1 (BACE1) Inhibitors.
J.Med.Chem., 59, 2016
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5KR8
 | | (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine (compound 5) bound to BACE1 | | 分子名称: | (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine, Beta-secretase 1, IODIDE ION | | 著者 | Lewis, H.A, Wu, Y.J, Rajamani, R, Thompson, L.A. | | 登録日 | 2016-07-07 | | 公開日 | 2016-09-07 | | 最終更新日 | 2016-10-05 | | 実験手法 | X-RAY DIFFRACTION (2.118 Å) | | 主引用文献 | Discovery of S3-Truncated, C-6 Heteroaryl Substituted Aminothiazine beta-Site APP Cleaving Enzyme-1 (BACE1) Inhibitors.
J.Med.Chem., 59, 2016
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6HM7
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6HM6
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6SIF
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6UM8
 | | HIV Integrase in complex with Compound-14 | | 分子名称: | (2S)-tert-butoxy[7-(8-fluoro-5-methyl-3,4-dihydro-2H-1-benzopyran-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid, DI(HYDROXYETHYL)ETHER, Integrase, ... | | 著者 | Khan, J.A, Kish, K. | | 登録日 | 2019-10-09 | | 公開日 | 2020-03-04 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.33 Å) | | 主引用文献 | Discovery and Optimization of Novel Pyrazolopyrimidines as Potent and Orally Bioavailable Allosteric HIV-1 Integrase Inhibitors.
J.Med.Chem., 63, 2020
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6SIG
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3Q2B
 | | Crystal Structure of an Actin Depolymerizing Factor | | 分子名称: | BETA-MERCAPTOETHANOL, Cofilin/actin-depolymerizing factor homolog 1, D(-)-TARTARIC ACID | | 著者 | Wong, W, Clarke, O.B, Gulbis, J.M, Baum, J. | | 登録日 | 2010-12-19 | | 公開日 | 2011-06-01 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Minimal requirements for actin filament disassembly revealed by structural analysis of malaria parasite actin-depolymerizing factor 1
Proc.Natl.Acad.Sci.USA, 108, 2011
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5ACY
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 1-(2R,4S)-2-methyl-4-(phenylamino)-6-4-(piperidin-1-ylmethyl)phenyl-1,2,3,4- tetrahydroquinolin-1-yl-ethan-1-one | | 分子名称: | 1,2-ETHANEDIOL, 1-[(2S,4R)-2-methyl-4-(phenylamino)-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydroquinolin-1(2H)-yl]ethanone, BROMODOMAIN-CONTAINING PROTEIN 4 | | 著者 | Chung, C. | | 登録日 | 2015-08-18 | | 公開日 | 2015-10-07 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | | 主引用文献 | Autism-Like Syndrome is Induced by Pharmacological Suppression of Bet Proteins in Young Mice.
J.Exp.Med., 212, 2015
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