5LKY
 
 | | X-ray crystal structure of N-acetylneuraminic acid lyase in complex with pyruvate, with the phenylalanine at position 190 replaced with the non-canonical amino acid dihydroxypropylcysteine. | | 分子名称: | DI(HYDROXYETHYL)ETHER, N-acetylneuraminate lyase | | 著者 | Windle, C.L, Trinh, C.H, Pearson, A.R, Nelson, A.S, Berry, A. | | 登録日 | 2016-07-25 | | 公開日 | 2017-03-22 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Extending enzyme molecular recognition with an expanded amino acid alphabet.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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8UCB
 | | IRAK4 in complex with compound 8 | | 分子名称: | 6-(difluoromethyl)-N-[(4R)-7-ethoxy-2-{[(3R)-oxolan-3-yl]methyl}imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide, Interleukin-1 receptor-associated kinase 4 | | 著者 | Metrick, C.M, Chodaparambil, J.V. | | 登録日 | 2023-09-26 | | 公開日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | The Discovery of 7-Isopropoxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)- N -(6-methylpyrazolo[1,5- a ]pyrimidin-3-yl)imidazo[1,2- a ]pyrimidine-6-carboxamide (BIO-7488), a Potent, Selective, and CNS-Penetrant IRAK4 Inhibitor for the Treatment of Ischemic Stroke.
J.Med.Chem., 67, 2024
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8UCC
 | | IRAK4 in complex with compound 20 | | 分子名称: | (4S)-2-[(1R,4s)-1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl]-N-[(8S)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]-7-[(propan-2-yl)oxy]imidazo[1,2-a]pyrimidine-6-carboxamide, Interleukin-1 receptor-associated kinase 4 | | 著者 | Metrick, C.M, Chodaparambil, J.V. | | 登録日 | 2023-09-26 | | 公開日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | The Discovery of 7-Isopropoxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)- N -(6-methylpyrazolo[1,5- a ]pyrimidin-3-yl)imidazo[1,2- a ]pyrimidine-6-carboxamide (BIO-7488), a Potent, Selective, and CNS-Penetrant IRAK4 Inhibitor for the Treatment of Ischemic Stroke.
J.Med.Chem., 67, 2024
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6R4D
 | | Aurora-A in complex with shape-diverse fragment 58 | | 分子名称: | (1~{S},10~{S})-12-cyclobutyl-5-methyl-1-oxidanyl-10-propan-2-yl-9,12-diazatricyclo[8.2.1.0^{2,7}]trideca-2(7),3,5-trien-11-one, ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, ... | | 著者 | Bayliss, R, McIntyre, P.J. | | 登録日 | 2019-03-22 | | 公開日 | 2019-05-08 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.009 Å) | | 主引用文献 | Construction of a Shape-Diverse Fragment Set: Design, Synthesis and Screen against Aurora-A Kinase.
Chemistry, 25, 2019
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6R4B
 | | Aurora-A in complex with shape-diverse fragment 56 | | 分子名称: | (6~{S})-6-[2,4-bis(fluoranyl)phenyl]-~{N},~{N},4-trimethyl-2-oxidanylidene-5,6-dihydro-1~{H}-pyrimidine-5-carboxamide, ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, ... | | 著者 | Bayliss, R, McIntyre, P.J. | | 登録日 | 2019-03-22 | | 公開日 | 2019-05-08 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Construction of a Shape-Diverse Fragment Set: Design, Synthesis and Screen against Aurora-A Kinase.
Chemistry, 25, 2019
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6R49
 | | Aurora-A in complex with shape-diverse fragment 39 | | 分子名称: | (1~{S},10~{S})-12-cyclopropyl-1-oxidanyl-10-propan-2-yl-9,12-diazatricyclo[8.2.1.0^{2,7}]trideca-2(7),3,5-trien-11-one, ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, ... | | 著者 | Bayliss, R, McIntyre, P.J. | | 登録日 | 2019-03-22 | | 公開日 | 2019-05-08 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.209 Å) | | 主引用文献 | Construction of a Shape-Diverse Fragment Set: Design, Synthesis and Screen against Aurora-A Kinase.
Chemistry, 25, 2019
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6WE0
 | | Wheat dwarf virus Rep domain complexed with a single-stranded DNA 10-mer comprising the cleavage site | | 分子名称: | DNA (5'-D(*TP*AP*AP*TP*AP*TP*TP*AP*CP*C)-3'), MANGANESE (II) ION, Replication-associated protein | | 著者 | Tompkins, K, Litzau, L.A, Shi, K, Nelson, A, Evans III, R.L, Gordon, W.R. | | 登録日 | 2020-04-01 | | 公開日 | 2020-12-16 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Molecular underpinnings of ssDNA specificity by Rep HUH-endonucleases and implications for HUH-tag multiplexing and engineering.
Nucleic Acids Res., 49, 2021
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6WDZ
 | | Porcine circovirus 2 Rep domain complexed with a single-stranded DNA 10-mer comprising the cleavage site | | 分子名称: | 1,2-ETHANEDIOL, ATP-dependent helicase Rep, DNA (5'-D(*TP*AP*GP*TP*AP*TP*TP*AP*CP*C)-3'), ... | | 著者 | Litzau, L.A, Tompkins, K, Shi, K, Nelson, A, Evans III, R.L, Gordon, W.R. | | 登録日 | 2020-04-01 | | 公開日 | 2020-12-16 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.03 Å) | | 主引用文献 | Molecular underpinnings of ssDNA specificity by Rep HUH-endonucleases and implications for HUH-tag multiplexing and engineering.
Nucleic Acids Res., 49, 2021
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7UMG
 | | Crystal structure of human CD8aa-MR1-Ac-6-FP complex | | 分子名称: | Beta-2-microglobulin, CHLORIDE ION, Major histocompatibility complex class I-related gene protein, ... | | 著者 | Awad, W, Rossjohn, J. | | 登録日 | 2022-04-06 | | 公開日 | 2022-08-03 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | CD8 coreceptor engagement of MR1 enhances antigen responsiveness by human MAIT and other MR1-reactive T cells.
J.Exp.Med., 219, 2022
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6Q1M
 | | Crystal structure of the wheat dwarf virus Rep domain | | 分子名称: | GLYCEROL, Replication-associated protein | | 著者 | Litzau, L.A, Everett, B.A, Evans III, R.L, Shi, K, Tompkins, K, Gordon, W.R. | | 登録日 | 2019-08-05 | | 公開日 | 2019-12-11 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.24 Å) | | 主引用文献 | Crystal structure of the Wheat dwarf virus Rep domain.
Acta Crystallogr.,Sect.F, 75, 2019
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6R4C
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6R4A
 | | Aurora-A in complex with shape-diverse fragment 55 | | 分子名称: | 2-(benzimidazol-1-yl)-~{N}-(2-phenylethyl)ethanamide, ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, ... | | 著者 | Bayliss, R, McIntyre, P.J. | | 登録日 | 2019-03-22 | | 公開日 | 2019-05-08 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.937 Å) | | 主引用文献 | Construction of a Shape-Diverse Fragment Set: Design, Synthesis and Screen against Aurora-A Kinase.
Chemistry, 25, 2019
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7A00
 | | Crystal structure of Shank1 PDZ in complex with L6F mutant of the C-terminal hexapeptide from GKAP | | 分子名称: | L6F mutant of C-terminal hexapeptide from Guanylate kinase-associated protein, SH3 and multiple ankyrin repeat domains protein 1 | | 著者 | Zsofia, H, Hetherington, K, Fruzsina, H, Edwards, T.A, Wilson, A.J. | | 登録日 | 2020-08-05 | | 公開日 | 2021-07-07 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | | 主引用文献 | Query-guided protein-protein interaction inhibitor discovery.
Chem Sci, 12, 2021
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2LLF
 | | Sixth Gelsolin-like domain of villin in 5 mM CaCl2 | | 分子名称: | Villin-1 | | 著者 | Pfaff, D.A, Brockerman, J, Fedechkin, S, Burns, L, Zhang, F, Mcknight, C, Smirnov, S.L. | | 登録日 | 2011-11-07 | | 公開日 | 2012-11-07 | | 最終更新日 | 2024-05-01 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Gelsolin-like activation of villin: calcium sensitivity of the long helix in domain 6.
Biochemistry, 52, 2013
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6MTA
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6MQN
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6MS9
 | | GDP-bound KRAS P34R mutant | | 分子名称: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION | | 著者 | Bera, A.K, Westover, K.D. | | 登録日 | 2018-10-16 | | 公開日 | 2020-04-15 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.49 Å) | | 主引用文献 | GTP hydrolysis is modulated by Arg34 in the RASopathy-associated KRASP34R.
Birth Defects Res, 112, 2020
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6MQG
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6O36
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6O46
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2YGY
 | | Structure of wild type E. coli N-acetylneuraminic acid lyase in space group P21 crystal form II | | 分子名称: | CHLORIDE ION, N-ACETYLNEURAMINATE LYASE, PENTAETHYLENE GLYCOL | | 著者 | Campeotto, I, Nelson, A, Berry, A, Phillips, S.E.V, Pearson, A.R. | | 登録日 | 2011-04-23 | | 公開日 | 2012-04-04 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Pathological macromolecular crystallographic data affected by twinning, partial-disorder and exhibiting multiple lattices for testing of data processing and refinement tools.
Sci Rep, 8, 2018
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