6OQI
 
 | | CDK2 in complex with Cpd14 (5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)-N-(5-(4-methylpiperazin-1-yl)pyridin-2-yl)pyrimidin-2-amine) | | 分子名称: | 5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4S)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine, Cyclin-dependent kinase 2 | | 著者 | Murray, J.M. | | 登録日 | 2019-04-26 | | 公開日 | 2020-07-29 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma.
Bioorg.Med.Chem.Lett., 29, 2019
|
|
6OQO
 | | CDK6 in complex with Cpd24 N-(5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl)-5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)pyrimidin-2-amine | | 分子名称: | Cyclin-dependent kinase 6, N-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine | | 著者 | Murray, J.M, Boenig, G.D.L. | | 登録日 | 2019-04-26 | | 公開日 | 2020-07-29 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.977 Å) | | 主引用文献 | Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma.
Bioorg.Med.Chem.Lett., 29, 2019
|
|
6OQL
 | | CDK6 in complex with Cpd13 (R)-5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)-N-(5-(4-methylpiperazin-1-yl)pyridin-2-yl)pyrimidin-2-amine | | 分子名称: | 5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine, Cyclin-dependent kinase 6 | | 著者 | Murray, J.M. | | 登録日 | 2019-04-26 | | 公開日 | 2020-07-29 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.707 Å) | | 主引用文献 | Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma.
Bioorg.Med.Chem.Lett., 29, 2019
|
|
8DEG
 | | Crystal structure of DLK in complex with inhibitor DN0011197 | | 分子名称: | Mitogen-activated protein kinase kinase kinase 12, methyl (1S,4S)-5-{(4P)-4-[5-amino-6-(difluoromethoxy)pyrazin-2-yl]-6-[(1R,4R)-2-azabicyclo[2.1.1]hexan-2-yl]pyridin-2-yl}-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate | | 著者 | Srivastava, A, Lexa, K, de Vicente, J. | | 登録日 | 2022-06-20 | | 公開日 | 2022-12-14 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.79 Å) | | 主引用文献 | Discovery of Potent and Selective Dual Leucine Zipper Kinase/Leucine Zipper-Bearing Kinase Inhibitors with Neuroprotective Properties in In Vitro and In Vivo Models of Amyotrophic Lateral Sclerosis.
J.Med.Chem., 65, 2022
|
|
7O00
 | | Crystal structure of HLA-DR4 in complex with a HSP70 peptide | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Chaperone protein DnaK, ... | | 著者 | Ge, C, Holmdahl, R. | | 登録日 | 2021-03-25 | | 公開日 | 2022-05-11 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.24 Å) | | 主引用文献 | Key interactions in the trimolecular complex consisting of the rheumatoid arthritis-associated DRB1*04:01 molecule, the major glycosylated collagen II peptide and the T-cell receptor.
Ann Rheum Dis, 81, 2022
|
|
7NZH
 | | Crystal structure of HLA-DR4 in complex with a citrullinated cilp peptide | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, HLA class II histocompatibility antigen, ... | | 著者 | Ge, C, Holmdahl, R. | | 登録日 | 2021-03-24 | | 公開日 | 2022-05-11 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.831 Å) | | 主引用文献 | Key interactions in the trimolecular complex consisting of the rheumatoid arthritis-associated DRB1*04:01 molecule, the major glycosylated collagen II peptide and the T-cell receptor.
Ann Rheum Dis, 81, 2022
|
|
7NZF
 | | Crystal structure of HLA-DR4 in complex with a mutated human collagen type II peptide | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HLA class II histocompatibility antigen, DR alpha chain, ... | | 著者 | Ge, C, Dobritzsch, D, Holmdahl, R. | | 登録日 | 2021-03-24 | | 公開日 | 2022-05-11 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Key interactions in the trimolecular complex consisting of the rheumatoid arthritis-associated DRB1*04:01 molecule, the major glycosylated collagen II peptide and the T-cell receptor.
Ann Rheum Dis, 81, 2022
|
|
7NZE
 | | Crystal structure of HLA-DR4 in complex with a human collagen type II peptide | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Collagen alpha-1(II) chain, GLYCEROL, ... | | 著者 | Ge, C, Dobritzsch, D, Holmdahl, R. | | 登録日 | 2021-03-24 | | 公開日 | 2022-06-08 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Key interactions in the trimolecular complex consisting of the rheumatoid arthritis-associated DRB1*04:01 molecule, the major glycosylated collagen II peptide and the T-cell receptor.
Ann Rheum Dis, 81, 2022
|
|
7PMU
 | | Crystal structure of native Iripin-8 | | 分子名称: | DI(HYDROXYETHYL)ETHER, HEXAETHYLENE GLYCOL, Serpin-8, ... | | 著者 | Polderdijk, S, Kotal, J, Chmelar, J, Huntington, J.A. | | 登録日 | 2021-09-02 | | 公開日 | 2021-10-13 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | | 主引用文献 | Ixodes ricinus Salivary Serpin Iripin-8 Inhibits the Intrinsic Pathway of Coagulation and Complement.
Int J Mol Sci, 22, 2021
|
|
7QUW
 | | CVB3-3Cpro in complex with inhibitor MG-78 | | 分子名称: | (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, Protease 3C | | 著者 | Zhang, L, Hilgenfeld, R. | | 登録日 | 2022-01-19 | | 公開日 | 2022-03-09 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | From Repurposing to Redesign: Optimization of Boceprevir to Highly Potent Inhibitors of the SARS-CoV-2 Main Protease.
Molecules, 27, 2022
|
|
7Q8B
 | | Leishmania major actin filament in ADP-Pi state | | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, Actin, MAGNESIUM ION, ... | | 著者 | Kotila, T, Muniyandi, S, Lappalainen, P, Huiskonen, J.T. | | 登録日 | 2021-11-11 | | 公開日 | 2022-05-18 | | 最終更新日 | 2022-06-29 | | 実験手法 | ELECTRON MICROSCOPY (3.3 Å) | | 主引用文献 | Structural basis of rapid actin dynamics in the evolutionarily divergent Leishmania parasite.
Nat Commun, 13, 2022
|
|
7Q8C
 | | Leishmania major actin filament in ADP-state | | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, Actin, MAGNESIUM ION | | 著者 | Kotila, T, Muniyandi, S, Lappalainen, P, Huiskonen, J.T. | | 登録日 | 2021-11-11 | | 公開日 | 2022-05-18 | | 最終更新日 | 2022-06-29 | | 実験手法 | ELECTRON MICROSCOPY (2.72 Å) | | 主引用文献 | Structural basis of rapid actin dynamics in the evolutionarily divergent Leishmania parasite.
Nat Commun, 13, 2022
|
|
7Q8S
 | | Leishmania major ADP-actin filament decorated with Leishmania major cofilin | | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, ADF/Cofilin, Actin, ... | | 著者 | Kotila, T, Muniyandi, S, Lappalainen, P, Huiskonen, J.T. | | 登録日 | 2021-11-11 | | 公開日 | 2022-05-18 | | 最終更新日 | 2022-06-29 | | 実験手法 | ELECTRON MICROSCOPY (3.4 Å) | | 主引用文献 | Structural basis of rapid actin dynamics in the evolutionarily divergent Leishmania parasite.
Nat Commun, 13, 2022
|
|
6CYC
 | | PDE2 in complex with compound 5 | | 分子名称: | 1,2-ETHANEDIOL, 3-(hydroxymethyl)-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione, MAGNESIUM ION, ... | | 著者 | Lu, J. | | 登録日 | 2018-04-05 | | 公開日 | 2018-09-19 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | | 主引用文献 | Structure-Guided Design and Procognitive Assessment of a Potent and Selective Phosphodiesterase 2A Inhibitor.
ACS Med Chem Lett, 9, 2018
|
|
6CYB
 | | PDE2 in complex with compound 7 | | 分子名称: | 1,2-ETHANEDIOL, 3-(2,2,2-trifluoroethyl)-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione, MAGNESIUM ION, ... | | 著者 | Lu, J. | | 登録日 | 2018-04-05 | | 公開日 | 2018-09-19 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | | 主引用文献 | Structure-Guided Design and Procognitive Assessment of a Potent and Selective Phosphodiesterase 2A Inhibitor.
ACS Med Chem Lett, 9, 2018
|
|
6CYD
 | | PDE2 in complex with compound 7 | | 分子名称: | 1,2-ETHANEDIOL, 3-(hydroxymethyl)-6-methyl-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, MAGNESIUM ION, ... | | 著者 | Lu, J. | | 登録日 | 2018-04-05 | | 公開日 | 2018-09-19 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | | 主引用文献 | Structure-Guided Design and Procognitive Assessment of a Potent and Selective Phosphodiesterase 2A Inhibitor.
ACS Med Chem Lett, 9, 2018
|
|
7RGK
 | | DfrA5 complexed with NADPH and 5-(3-(7-(4-(aminomethyl)phenyl)benzo[d][1,3]dioxol-5-yl)but-1-yn-1-yl)-6-ethylpyrimidine-2,4-diamine (UCP1223) | | 分子名称: | 5-[(3R)-3-{7-[4-(aminomethyl)phenyl]-2H-1,3-benzodioxol-5-yl}but-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine, Dihydrofolate reductase type 5, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | 著者 | Lombardo, M.N, Wright, D.L. | | 登録日 | 2021-07-15 | | 公開日 | 2022-05-25 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.19 Å) | | 主引用文献 | Structure-guided functional studies of plasmid-encoded dihydrofolate reductases reveal a common mechanism of trimethoprim resistance in Gram-negative pathogens.
Commun Biol, 5, 2022
|
|
7RGO
 | | DfrA5 complexed with NADPH and 4'-chloro-3'-(4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl)-[1,1'-biphenyl]-4-carboxamide (UCP1228) | | 分子名称: | 4'-chloro-3'-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl][1,1'-biphenyl]-4-carboxamide, Dihydrofolate reductase type 5, GLYCEROL, ... | | 著者 | Lombardo, M.N, Wright, D.L. | | 登録日 | 2021-07-15 | | 公開日 | 2022-05-25 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | | 主引用文献 | Structure-guided functional studies of plasmid-encoded dihydrofolate reductases reveal a common mechanism of trimethoprim resistance in Gram-negative pathogens.
Commun Biol, 5, 2022
|
|
7RGJ
 | | DfrA1 complexed with NADPH and 5-(3-(7-(4-(aminomethyl)phenyl)benzo[d][1,3]dioxol-5-yl)but-1-yn-1-yl)-6-ethylpyrimidine-2,4-diamine (UCP1223) | | 分子名称: | 5-[(3R)-3-{7-[4-(aminomethyl)phenyl]-2H-1,3-benzodioxol-5-yl}but-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine, 5-[(3S)-3-{7-[4-(aminomethyl)phenyl]-2H-1,3-benzodioxol-5-yl}but-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine, CALCIUM ION, ... | | 著者 | Lombardo, M.N, Wright, D.L. | | 登録日 | 2021-07-15 | | 公開日 | 2022-05-25 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.44 Å) | | 主引用文献 | Structure-guided functional studies of plasmid-encoded dihydrofolate reductases reveal a common mechanism of trimethoprim resistance in Gram-negative pathogens.
Commun Biol, 5, 2022
|
|
7REB
 | | E. coli dihydrofolate reductase complexed with 5-(3-(7-(4-(aminomethyl)phenyl)benzo[d][1,3]dioxol-5-yl)but-1-yn-1-yl)-6-ethylpyrimidine-2,4-diamine (UCP1223) | | 分子名称: | 5-[(3R)-3-{7-[4-(aminomethyl)phenyl]-2H-1,3-benzodioxol-5-yl}but-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine, Dihydrofolate reductase, SULFATE ION | | 著者 | Lombardo, M.N, Wright, D.L. | | 登録日 | 2021-07-12 | | 公開日 | 2022-07-27 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | | 主引用文献 | Structure-guided functional studies of plasmid-encoded dihydrofolate reductases reveal a common mechanism of trimethoprim resistance in Gram-negative pathogens.
Commun Biol, 5, 2022
|
|
7REG
 | | DfrA1 complexed with NADPH and 4'-chloro-3'-(4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl)-[1,1'-biphenyl]-4-carboxamide (UCP1228) | | 分子名称: | 4'-chloro-3'-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl][1,1'-biphenyl]-4-carboxamide, CALCIUM ION, Dihydrofolate reductase type 1, ... | | 著者 | Lombardo, M.N, Wright, D.L. | | 登録日 | 2021-07-12 | | 公開日 | 2022-07-27 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | | 主引用文献 | Structure-guided functional studies of plasmid-encoded dihydrofolate reductases reveal a common mechanism of trimethoprim resistance in Gram-negative pathogens.
Commun Biol, 5, 2022
|
|
6IAP
 | |
8EPT
 | | UBE3A isoform 2 AZUL domain | | 分子名称: | Ubiquitin-protein ligase E3A, ZINC ION | | 著者 | Bregnard, T.A, Bezsonova, I. | | 登録日 | 2022-10-06 | | 公開日 | 2023-07-05 | | 最終更新日 | 2024-05-15 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Differences in structure, dynamics and Zn-coordination between isoforms of human ubiquitin ligase UBE3A
To Be Published
|
|
7MQP
 | | E. coli dihydrofolate reductase complexed with 4'-chloro-3'-(4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl)-[1,1'-biphenyl]-4-carboxamide (UCP1228) | | 分子名称: | 3'-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-4'-methyl[1,1'-biphenyl]-4-carboxamide, Dihydrofolate reductase, SULFATE ION | | 著者 | Lombardo, M.N, Wright, D.L. | | 登録日 | 2021-05-06 | | 公開日 | 2022-05-11 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Structure-guided functional studies of plasmid-encoded dihydrofolate reductases reveal a common mechanism of trimethoprim resistance in Gram-negative pathogens.
Commun Biol, 5, 2022
|
|
8ENP
 | | UBE3A isoform 3 AZUL | | 分子名称: | Isoform III of Ubiquitin-protein ligase E3A, ZINC ION | | 著者 | Bregnard, T.A, Bezsonova, I. | | 登録日 | 2022-09-30 | | 公開日 | 2023-10-18 | | 最終更新日 | 2024-05-15 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Differences in structure, dynamics and Zn-coordination between isoforms of human ubiquitin ligase UBE3A
To Be Published
|
|
