7S7A
 
 | | Crystal structure of CDK2 liganded with compound EF3019 | | 分子名称: | 1,2-ETHANEDIOL, 2-{[2-(2H-indazol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid, Cyclin-dependent kinase 2 | | 著者 | Sun, L, Schonbrunn, E. | | 登録日 | 2021-09-15 | | 公開日 | 2022-09-28 | | 最終更新日 | 2024-04-10 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice.
J.Med.Chem., 66, 2023
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5I0P
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7S85
 | | Crystal structure of CDK2 liganded with compound WN316 | | 分子名称: | 1,2-ETHANEDIOL, 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethoxy)benzoic acid, Cyclin-dependent kinase 2 | | 著者 | Sun, L, Schonbrunn, E. | | 登録日 | 2021-09-17 | | 公開日 | 2022-09-28 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | | 主引用文献 | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice.
J.Med.Chem., 66, 2023
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7DLV
 | | shrimp dUTPase in complex with Stl | | 分子名称: | CALCIUM ION, Orf20, SULFATE ION, ... | | 著者 | Ma, Q, Wang, F. | | 登録日 | 2020-11-30 | | 公開日 | 2021-12-01 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.525 Å) | | 主引用文献 | Structural basis of staphylococcal Stl inhibition on a eukaryotic dUTPase.
Int.J.Biol.Macromol., 184, 2021
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2GMY
 | | Crystal Structure of a Protein of Unknown Function ATU0492 from Agrobacterium tumefaciens, Putative Antioxidant Defence Protein AhpD | | 分子名称: | Hypothetical protein Atu0492 | | 著者 | Zhang, R, Xu, X, Gu, J, Savchenko, A, Edwards, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | 登録日 | 2006-04-07 | | 公開日 | 2006-05-09 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | The crystal structure of a hypothetical protein Atu0492 from Agrobacterium tumefaciens
To be Published
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7RVS
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI19 | | 分子名称: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-3-methyl-L-valyl-3-cyclopropyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide | | 著者 | Yang, K, Liu, W. | | 登録日 | 2021-08-19 | | 公開日 | 2022-07-20 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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2GNL
 | | PKA threefold mutant model of Rho-kinase with inhibitor H-1152P | | 分子名称: | (S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMOPIPERAZINE, cAMP-dependent protein kinase inhibitor alpha, cAMP-dependent protein kinase, ... | | 著者 | Bonn, S, Herrero, S, Breitenlechner, C.B, Engh, R.A, Gassel, M, Bossemeyer, D. | | 登録日 | 2006-04-10 | | 公開日 | 2006-05-23 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Structural analysis of protein kinase A mutants with Rho-kinase inhibitor specificity
J.Biol.Chem., 281, 2006
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5I3X
 | | Crystal structure of BACE1 in complex with aminoquinoline inhibitor 6 | | 分子名称: | Beta-secretase 1, GLYCEROL, N-(1-{3-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]prop-2-yn-1-yl}cyclopropyl)-4-fluorobenzamide | | 著者 | Whittington, D.A, Long, A.M. | | 登録日 | 2016-02-11 | | 公開日 | 2016-03-30 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase.
J.Med.Chem., 59, 2016
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7DKK
 | | De novo design protein XM2H | | 分子名称: | De novo design protein XM2H | | 著者 | Bin, H. | | 登録日 | 2020-11-24 | | 公開日 | 2021-12-08 | | 最終更新日 | 2024-05-29 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | A backbone-centred energy function of neural networks for protein design.
Nature, 602, 2022
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2GKM
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5I4J
 | | Dps4 from Nostoc punctiforme in complex with Zn ions | | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Ferritin, Dps family protein, ... | | 著者 | Howe, C, Moparthi, V.K, Persson, K, Stensjo, K. | | 登録日 | 2016-02-12 | | 公開日 | 2017-02-01 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.394 Å) | | 主引用文献 | On the trail of iron into Dps4 from N. punctiforme
To Be Published
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7DKO
 | | De novo design protein AM2M | | 分子名称: | de novo designed protein AM2M | | 著者 | Bin, H. | | 登録日 | 2020-11-25 | | 公開日 | 2021-12-08 | | 最終更新日 | 2024-05-29 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | A backbone-centred energy function of neural networks for protein design.
Nature, 602, 2022
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7RVR
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI18 | | 分子名称: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-3-methyl-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide | | 著者 | Yang, K, Liu, W. | | 登録日 | 2021-08-19 | | 公開日 | 2022-07-20 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.46 Å) | | 主引用文献 | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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7RW0
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI27 | | 分子名称: | 3C-like proteinase, N-{[(3-chlorophenyl)methoxy]carbonyl}-L-valyl-3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide | | 著者 | Yang, K, Liu, W. | | 登録日 | 2021-08-19 | | 公開日 | 2022-07-20 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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7RVM
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI11 | | 分子名称: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide | | 著者 | Yang, K, Liu, W. | | 登録日 | 2021-08-19 | | 公開日 | 2022-07-20 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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7RVW
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI23 | | 分子名称: | 3C-like proteinase, benzyl (1-{[(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamoyl}cyclopropyl)carbamate | | 著者 | Yang, K, Liu, W. | | 登録日 | 2021-08-19 | | 公開日 | 2022-07-20 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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7SF1
 | | SARS-CoV-2 Main Protease (Mpro) in Complex with ML1001 | | 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-(3,3-dimethylbutanoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | 著者 | Westberg, M, Fernandez, D, Lin, M.Z. | | 登録日 | 2021-10-02 | | 公開日 | 2022-10-05 | | 最終更新日 | 2024-04-17 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations.
Sci Transl Med, 16, 2024
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7RVU
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7RW1
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7S3T
 | | NzeB Diketopiperazine Dimerase Mutant: Q68I-G87A-A89G-I90V | | 分子名称: | (3S,8aS)-3-(1H-indol-3-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione, 1,2-ETHANEDIOL, MAGNESIUM ION, ... | | 著者 | Harris, N.R, Shende, V.V, Sanders, J.N, Newmister, S.A, Khatri, Y, Movassaghi, M, Houk, K.N, Sherman, D.H. | | 登録日 | 2021-09-08 | | 公開日 | 2022-10-05 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Molecular Dynamics Simulations Guide Chimeragenesis and Engineered Control of Chemoselectivity in Diketopiperazine Dimerases.
Angew.Chem.Int.Ed.Engl., 2023
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5I32
 | | Ammonia permeable aquaporin AtTIP2;1 | | 分子名称: | Aquaporin TIP2-1 | | 著者 | Kirscht, A, Nissen, P, Kjellbom, P, Gourdon, P, Johanson, U. | | 登録日 | 2016-02-09 | | 公開日 | 2016-04-06 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.18 Å) | | 主引用文献 | Crystal Structure of an Ammonia-Permeable Aquaporin.
Plos Biol., 14, 2016
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7RVV
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI22 | | 分子名称: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-2-methyl-L-alanyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide | | 著者 | Yang, K, Liu, W. | | 登録日 | 2021-08-19 | | 公開日 | 2022-07-20 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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7RVZ
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5I3Z
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5I1W
 | | Crystal structure of CrmK, a flavoenzyme involved in the shunt product recycling mechanism in caerulomycin biosynthesis | | 分子名称: | 4-hydroxy[2,2'-bipyridine]-6-carbaldehyde, 6-(hydroxymethyl)[2,2'-bipyridin]-4-ol, CrmK, ... | | 著者 | Picard, M.-E, Barma, J, Shi, R. | | 登録日 | 2016-02-07 | | 公開日 | 2017-02-15 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Biochemical and structural insights into flavoenzyme CrmK reveals a shunt product recycling mechanism in caerulomycin biosynthesis
to be published
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