3V3Q
 
 | | Crystal Structure of Human Nur77 Ligand-binding Domain in Complex with Ethyl 2-[2,3,4 trimethoxy-6(1-octanoyl)phenyl]acetate | | 分子名称: | GLYCEROL, Nuclear receptor subfamily 4 group A member 1, SODIUM ION, ... | | 著者 | Zhang, Q, Shi, C, Yang, K, Chen, Y, Zhan, Y, Wu, Q, Lin, T. | | 登録日 | 2011-12-14 | | 公開日 | 2012-09-26 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.22 Å) | | 主引用文献 | The orphan nuclear receptor Nur77 regulates LKB1 localization and activates AMPK
Nat.Chem.Biol., 8, 2012
|
|
7WTD
 | | Cryo-EM structure of human pyruvate carboxylase with acetyl-CoA in the intermediate state 1 | | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, COENZYME A, Pyruvate carboxylase, ... | | 著者 | Chai, P, Lan, P, Wu, J, Lei, M. | | 登録日 | 2022-02-04 | | 公開日 | 2022-11-09 | | 最終更新日 | 2022-11-16 | | 実験手法 | ELECTRON MICROSCOPY (3.9 Å) | | 主引用文献 | Mechanistic insight into allosteric activation of human pyruvate carboxylase by acetyl-CoA.
Mol.Cell, 82, 2022
|
|
7WTE
 | | Cryo-EM structure of human pyruvate carboxylase with acetyl-CoA in the intermediate state 2 | | 分子名称: | ACETYL COENZYME *A, ADENOSINE-5'-TRIPHOSPHATE, Pyruvate carboxylase, ... | | 著者 | Chai, P, Lan, P, Wu, J, Lei, M. | | 登録日 | 2022-02-04 | | 公開日 | 2022-11-09 | | 最終更新日 | 2022-11-16 | | 実験手法 | ELECTRON MICROSCOPY (3.3 Å) | | 主引用文献 | Mechanistic insight into allosteric activation of human pyruvate carboxylase by acetyl-CoA.
Mol.Cell, 82, 2022
|
|
7WTA
 | | Cryo-EM structure of human pyruvate carboxylase in apo state | | 分子名称: | 5-(HEXAHYDRO-2-OXO-1H-THIENO[3,4-D]IMIDAZOL-6-YL)PENTANAL, Pyruvate carboxylase, mitochondrial | | 著者 | Chai, P, Lan, P, Wu, J, Lei, M. | | 登録日 | 2022-02-04 | | 公開日 | 2022-11-09 | | 最終更新日 | 2022-11-16 | | 実験手法 | ELECTRON MICROSCOPY (3.9 Å) | | 主引用文献 | Mechanistic insight into allosteric activation of human pyruvate carboxylase by acetyl-CoA.
Mol.Cell, 82, 2022
|
|
7WTC
 | | Cryo-EM structure of human pyruvate carboxylase with acetyl-CoA in the ground state | | 分子名称: | 5-(HEXAHYDRO-2-OXO-1H-THIENO[3,4-D]IMIDAZOL-6-YL)PENTANAL, ACETYL COENZYME *A, Pyruvate carboxylase, ... | | 著者 | Chai, P, Lan, P, Wu, J, Lei, M. | | 登録日 | 2022-02-04 | | 公開日 | 2022-11-09 | | 最終更新日 | 2022-11-16 | | 実験手法 | ELECTRON MICROSCOPY (4 Å) | | 主引用文献 | Mechanistic insight into allosteric activation of human pyruvate carboxylase by acetyl-CoA.
Mol.Cell, 82, 2022
|
|
7WTB
 | | Cryo-EM structure of human pyruvate carboxylase with acetyl-CoA | | 分子名称: | 5-(HEXAHYDRO-2-OXO-1H-THIENO[3,4-D]IMIDAZOL-6-YL)PENTANAL, ACETYL COENZYME *A, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | 著者 | Chai, P, Lan, P, Wu, J, Lei, M. | | 登録日 | 2022-02-04 | | 公開日 | 2022-11-09 | | 最終更新日 | 2022-11-16 | | 実験手法 | ELECTRON MICROSCOPY (3.7 Å) | | 主引用文献 | Mechanistic insight into allosteric activation of human pyruvate carboxylase by acetyl-CoA.
Mol.Cell, 82, 2022
|
|
4EI4
 | | JAK1 kinase (JH1 domain) in complex with compound 20 | | 分子名称: | (1R,3R)-3-(2-methylimidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(8H)-yl)cyclohexanol, Tyrosine-protein kinase JAK1 | | 著者 | Eigenbrot, C, Steffek, M. | | 登録日 | 2012-04-04 | | 公開日 | 2012-07-04 | | 最終更新日 | 2023-12-06 | | 実験手法 | X-RAY DIFFRACTION (2.22 Å) | | 主引用文献 | Discovery and optimization of C-2 methyl imidazopyrrolopyridines as potent and orally bioavailable JAK1 inhibitors with selectivity over JAK2.
J.Med.Chem., 55, 2012
|
|
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
|
|
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
|
|
6U6A
 | | Crystal structure of Yck2 from Candida albicans in complex with kinase inhibitor GW461484A | | 分子名称: | 2-(4-fluorophenyl)-6-methyl-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine, SULFATE ION, Serine/threonine protein kinase | | 著者 | Stogios, P.J, Evdokimova, E, Di Leo, R, Chang, C, Savchenko, A, Joachimiak, A, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | 登録日 | 2019-08-29 | | 公開日 | 2019-10-30 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Overcoming Fungal Echinocandin Resistance through Inhibition of the Non-essential Stress Kinase Yck2.
Cell Chem Biol, 27, 2020
|
|
6LEV
 | | Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 46 and NADPH | | 分子名称: | 2-[[4,6-bis(azanyl)-2,2-dimethyl-1,3,5-triazin-1-yl]oxy]-N-(4-chlorophenyl)ethanamide, Bifunctional dihydrofolate reductase-thymidylate synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | 著者 | Vanichtanankul, J, Vitsupakorn, D. | | 登録日 | 2019-11-27 | | 公開日 | 2020-12-02 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.644 Å) | | 主引用文献 | Flexible diaminodihydrotriazine inhibitors of Plasmodium falciparum dihydrofolate reductase: Binding strengths, modes of binding and their antimalarial activities.
Eur.J.Med.Chem., 195, 2020
|
|
4EHZ
 | | The Jak1 kinase domain in complex with inhibitor | | 分子名称: | 1,2-ETHANEDIOL, 2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK1 | | 著者 | Lupardus, P.J, Steffek, M. | | 登録日 | 2012-04-04 | | 公開日 | 2012-07-04 | | 最終更新日 | 2013-01-23 | | 実験手法 | X-RAY DIFFRACTION (2.174 Å) | | 主引用文献 | Discovery and optimization of C-2 methyl imidazopyrrolopyridines as potent and orally bioavailable JAK1 inhibitors with selectivity over JAK2.
J.Med.Chem., 55, 2012
|
|
6LEU
 | | Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 42 and NADPH | | 分子名称: | 1-[3-[(4-chlorophenyl)-(phenylmethyl)amino]propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | | 著者 | Vanichtanankul, J, Vitsupakorn, D. | | 登録日 | 2019-11-27 | | 公開日 | 2020-12-02 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.59 Å) | | 主引用文献 | Flexible diaminodihydrotriazine inhibitors of Plasmodium falciparum dihydrofolate reductase: Binding strengths, modes of binding and their antimalarial activities.
Eur.J.Med.Chem., 195, 2020
|
|
6LHJ
 | | Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with C452 (compound 16) and NADPH | | 分子名称: | 1-[3-(2-chloranyl-4-fluoranyl-phenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | | 著者 | Vanichtanankul, J, Vitsupakorn, D. | | 登録日 | 2019-12-09 | | 公開日 | 2020-11-11 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Flexible diaminodihydrotriazine inhibitors of Plasmodium falciparum dihydrofolate reductase: Binding strengths, modes of binding and their antimalarial activities.
Eur.J.Med.Chem., 195, 2020
|
|
6LH9
 | | Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 46 and NADPH | | 分子名称: | 2-[[4,6-bis(azanyl)-2,2-dimethyl-1,3,5-triazin-1-yl]oxy]-N-(4-chlorophenyl)ethanamide, Bifunctional dihydrofolate reductase-thymidylate synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | 著者 | Vanichtanankul, J, Vitsupakorn, D. | | 登録日 | 2019-12-07 | | 公開日 | 2020-12-09 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.644 Å) | | 主引用文献 | Flexible diaminodihydrotriazine inhibitors of Plasmodium falciparum dihydrofolate reductase: Binding strengths, modes of binding and their antimalarial activities.
Eur.J.Med.Chem., 195, 2020
|
|
6LEZ
 | | Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 46 and NADPH | | 分子名称: | 2-[[4,6-bis(azanyl)-2,2-dimethyl-1,3,5-triazin-1-yl]oxy]-N-(4-chlorophenyl)ethanamide, Bifunctional dihydrofolate reductase-thymidylate synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | 著者 | Vanichtanankul, J, Vitsupakorn, D. | | 登録日 | 2019-11-27 | | 公開日 | 2020-12-02 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.644 Å) | | 主引用文献 | Flexible diaminodihydrotriazine inhibitors of Plasmodium falciparum dihydrofolate reductase: Binding strengths, modes of binding and their antimalarial activities.
Eur.J.Med.Chem., 195, 2020
|
|
6LHI
 | | Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with C466 (compound 42) and NADPH | | 分子名称: | 1-[3-[(4-chlorophenyl)-(phenylmethyl)amino]propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | | 著者 | Vanichtanankul, J, Vitsupakorn, D. | | 登録日 | 2019-12-09 | | 公開日 | 2020-12-09 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.59 Å) | | 主引用文献 | Flexible diaminodihydrotriazine inhibitors of Plasmodium falciparum dihydrofolate reductase: Binding strengths, modes of binding and their antimalarial activities.
Eur.J.Med.Chem., 195, 2020
|
|
5MMB
 | | Crystal structure of the Prototype Foamy Virus (PFV) intasome in complex with magnesium and the INSTI XZ434 (compound 6p) | | 分子名称: | DNA (5'-D(*AP*TP*TP*GP*TP*CP*AP*TP*GP*GP*AP*AP*TP*TP*TP*CP*GP*CP*A)-3'), DNA (5'-D(*TP*GP*CP*GP*AP*AP*AP*TP*TP*CP*CP*AP*TP*GP*AP*CP*A)-3'), GLYCEROL, ... | | 著者 | Maskell, D.P, Pye, V.E, Cherepanov, P. | | 登録日 | 2016-12-09 | | 公開日 | 2017-08-02 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.77 Å) | | 主引用文献 | Structure-Guided Optimization of HIV Integrase Strand Transfer Inhibitors.
J. Med. Chem., 60, 2017
|
|
5MMA
 | | Crystal structure of the Prototype Foamy Virus (PFV) intasome in complex with magnesium and the INSTI XZ379 (compound 5'g) | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DNA (5'-D(*AP*TP*TP*GP*TP*CP*AP*TP*GP*GP*AP*AP*TP*TP*TP*CP*GP*CP*A)-3'), DNA (5'-D(*TP*GP*CP*GP*AP*AP*AP*TP*TP*CP*CP*AP*TP*GP*AP*CP*A)-3'), ... | | 著者 | Maskell, D.P, Pye, V.E, Cherepanov, P. | | 登録日 | 2016-12-09 | | 公開日 | 2017-08-02 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | | 主引用文献 | Structure-Guided Optimization of HIV Integrase Strand Transfer Inhibitors.
J. Med. Chem., 60, 2017
|
|
5U7I
 | | PDE2 catalytic domain complexed with inhibitors | | 分子名称: | 4-[3-(4-methoxyphenoxy)azetidin-1-yl]-1-methyl-3-(2-methylpropyl)-1H-pyrazolo[3,4-d]pyrimidine, MAGNESIUM ION, ZINC ION, ... | | 著者 | Pandit, J. | | 登録日 | 2016-12-12 | | 公開日 | 2017-06-28 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor.
J. Med. Chem., 60, 2017
|
|
6Z6A
 | | Keap1 macrocycle complex | | 分子名称: | (5S,8R)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-N,N-dimethyl-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide, CHLORIDE ION, Kelch-like ECH-associated protein 1, ... | | 著者 | Johansson, P. | | 登録日 | 2020-05-28 | | 公開日 | 2020-12-30 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.37 Å) | | 主引用文献 | Mining Natural Products for Macrocycles to Drug Difficult Targets.
J.Med.Chem., 64, 2021
|
|
5NO1
 | |
5TOL
 | | CRYSTAL STRUCTURE OF BETA-SITE APP-CLEAVING ENZYME 1 COMPLEXED WITH N-(3-((4AS,7AS)-2-AMINO-4,4A,5,6-TETRAHYDRO-7AH-FURO[2,3-D][1,3]THIAZIN-7A-YL)-4-FLUOROPHENYL)-5-BROMO-2-PYRIDINECARBOXAMIDE | | 分子名称: | Beta-secretase 1, N-{3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydro-7aH-furo[2,3-d][1,3]thiazin-7a-yl]-4-fluorophenyl}-5-bromopyridine-2-carboxamide | | 著者 | Muckelbauer, J.K. | | 登録日 | 2016-10-18 | | 公開日 | 2016-11-23 | | 最終更新日 | 2016-12-07 | | 実験手法 | X-RAY DIFFRACTION (2.51 Å) | | 主引用文献 | Discovery of furo[2,3-d][1,3]thiazinamines as beta amyloid cleaving enzyme-1 (BACE1) inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
|
|
5U7D
 | | PDE2 catalytic domain complexed with inhibitors | | 分子名称: | 2-(3,4-dimethoxybenzyl)-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methylimidazo[5,1-f][1,2,4]triazin-4(3H)-one, MAGNESIUM ION, ZINC ION, ... | | 著者 | Pandit, J, Parris, K. | | 登録日 | 2016-12-12 | | 公開日 | 2017-06-28 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor.
J. Med. Chem., 60, 2017
|
|
4F09
 | |
