7XQC
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6L14
| Crystal structure of Ser/Thr kinase Pim1 in complex with 10-DEBC derivatives | 分子名称: | 2-chloranyl-10-[3-[(3~{S})-piperidin-3-yl]propyl]phenoxazine, Serine/threonine-protein kinase pim-1 | 著者 | Zhang, W, Xie, Y, Cao, R, Huang, N, Zhou, Y. | 登録日 | 2019-09-27 | 公開日 | 2020-05-27 | 最終更新日 | 2024-10-16 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Structure-Based Optimization of 10-DEBC Derivatives as Potent and Selective Pim-1 Kinase Inhibitors. J.Chem.Inf.Model., 60, 2020
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7THA
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6HKQ
| Human GPX4 in complex with covalent Inhibitor ML162 (S enantiomer) | 分子名称: | (2~{S})-2-[2-chloranylethanoyl-(3-chloranyl-4-methoxy-phenyl)amino]-~{N}-(2-phenylethyl)-2-thiophen-2-yl-ethanamide, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ... | 著者 | Hillig, R.C, Moosmayer, D, Hilpmann, A, Hoffmann, L, Schnirch, L, Eaton, J.K, Badock, V, Gradl, S. | 登録日 | 2018-09-07 | 公開日 | 2020-04-01 | 最終更新日 | 2022-12-07 | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | 主引用文献 | Crystal structures of the selenoprotein glutathione peroxidase 4 in its apo form and in complex with the covalently bound inhibitor ML162. Acta Crystallogr D Struct Biol, 77, 2021
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7WPJ
| Methionyl-tRNA synthetase from Staphylococcus aureus | 分子名称: | 1,2-ETHANEDIOL, Methionine--tRNA ligase | 著者 | Yi, J, Cai, Z, Qiu, H, Lu, F, Chen, B, Luo, Z, Gu, Q, Xu, J, Zhou, H. | 登録日 | 2022-01-24 | 公開日 | 2022-04-27 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | 主引用文献 | Fragment screening and structural analyses highlight the ATP-assisted ligand binding for inhibitor discovery against type 1 methionyl-tRNA synthetase. Nucleic Acids Res., 50, 2022
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7YF6
| Crystal structure of HIV-1 protease in complex with macrocyclic peptide | 分子名称: | MAGNESIUM ION, Macrocyclic Peptide, Protease | 著者 | Kusumoto, Y, Sato, S, Yamada, T, Kozono, I, Nakata, Z, Asada, N, Mitsuki, S, Wakasa-Morimoto, C, Tohru, M, Watanabe, A, Hayashi, K, Mikamiyama, H. | 登録日 | 2022-07-07 | 公開日 | 2022-11-02 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | 主引用文献 | Highly Potent and Oral Macrocyclic Peptides as a HIV-1 Protease Inhibitor: mRNA Display-Derived Hit-to-Lead Optimization. Acs Med.Chem.Lett., 13, 2022
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7WPK
| Methionyl-tRNA synthetase from Staphylococcus aureus complexed with L-Met | 分子名称: | METHIONINE, Methionine--tRNA ligase | 著者 | Yi, J, Cai, Z, Qiu, H, Lu, F, Chen, B, Luo, Z, Gu, Q, Xu, J, Zhou, H. | 登録日 | 2022-01-24 | 公開日 | 2022-04-27 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Fragment screening and structural analyses highlight the ATP-assisted ligand binding for inhibitor discovery against type 1 methionyl-tRNA synthetase. Nucleic Acids Res., 50, 2022
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7WPM
| Methionyl-tRNA synthetase from Staphylococcus aureus complexed with a fragment and ATP | 分子名称: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, Methionine--tRNA ligase, ... | 著者 | Yi, J, Cai, Z, Qiu, H, Lu, F, Chen, B, Luo, Z, Gu, Q, Xu, J, Zhou, H. | 登録日 | 2022-01-24 | 公開日 | 2022-04-27 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Fragment screening and structural analyses highlight the ATP-assisted ligand binding for inhibitor discovery against type 1 methionyl-tRNA synthetase. Nucleic Acids Res., 50, 2022
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7WPN
| Methionyl-tRNA synthetase from Staphylococcus aureus complexed with a phenylbenzimidazole inhibitor and ATP | 分子名称: | (phenylmethyl) N-[(2R)-2-[2-(4-bromanyl-3-oxidanyl-phenyl)-5-(methylcarbamoyl)benzimidazol-1-yl]-2-(3,4-dimethoxyphenyl)ethyl]carbamate, 1,2-ETHANEDIOL, ACETIC ACID, ... | 著者 | Yi, J, Cai, Z, Qiu, H, Lu, F, Chen, B, Luo, Z, Gu, Q, Xu, J, Zhou, H. | 登録日 | 2022-01-24 | 公開日 | 2022-04-27 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Fragment screening and structural analyses highlight the ATP-assisted ligand binding for inhibitor discovery against type 1 methionyl-tRNA synthetase. Nucleic Acids Res., 50, 2022
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7WPL
| Methionyl-tRNA synthetase from Staphylococcus aureus complexed with ATP | 分子名称: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, Methionine--tRNA ligase | 著者 | Yi, J, Cai, Z, Qiu, H, Lu, F, Chen, B, Luo, Z, Gu, Q, Xu, J, Zhou, H. | 登録日 | 2022-01-24 | 公開日 | 2022-04-27 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Fragment screening and structural analyses highlight the ATP-assisted ligand binding for inhibitor discovery against type 1 methionyl-tRNA synthetase. Nucleic Acids Res., 50, 2022
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3T50
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7VQM
| GH2 beta-galacturonate AqGalA in complex with galacturonide | 分子名称: | CHLORIDE ION, GH2 beta-galacturonate AqGalA, beta-D-galactopyranuronic acid | 著者 | Yang, J. | 登録日 | 2021-10-20 | 公開日 | 2021-11-24 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Structural and Biochemical Basis of a Marine Bacterial Glycoside Hydrolase Family 2 beta-Glycosidase with Broad Substrate Specificity Appl.Environ.Microbiol., 88, 2022
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7WMC
| Crystal structure of macrocyclic peptide 1 bound to human Nicotinamide N-methyltransferase | 分子名称: | Nicotinamide N-methyltransferase, Peptide1 | 著者 | Yoshida, S, Uehara, S, Kondo, N, Takahashi, Y, Yamamoto, S, Kameda, A, Kawagoe, S, Inoue, N, Yamada, M, Yoshimura, N, Tachibana, Y. | 登録日 | 2022-01-14 | 公開日 | 2022-08-31 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | 主引用文献 | Peptide-to-Small Molecule: A Pharmacophore-Guided Small Molecule Lead Generation Strategy from High-Affinity Macrocyclic Peptides. J.Med.Chem., 65, 2022
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7Z8U
| Catalytic subunit HisG R56A mutant from Psychrobacter arcticus ATPPRT (HisGZ) in complex with ATP and PRPP | 分子名称: | 1-O-pyrophosphono-5-O-phosphono-alpha-D-ribofuranose, ADENOSINE-5'-TRIPHOSPHATE, ATP phosphoribosyltransferase, ... | 著者 | Alphey, M.S, Fisher, G, da Silva, R.G. | 登録日 | 2022-03-18 | 公開日 | 2022-03-30 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Allosteric rescue of catalytically impaired ATP phosphoribosyltransferase variants links protein dynamics to active-site electrostatic preorganisation. Nat Commun, 13, 2022
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5D3Z
| Crystal structure of the thioesterase domain of deoxyerythronolide B synthase in complex with a small phosphonate inhibitor | 分子名称: | CALCIUM ION, Erythronolide synthase, modules 5 and 6, ... | 著者 | Bergeret, F, Argyropoulos, P, Boddy, C.N, Schmeing, T.M. | 登録日 | 2015-08-06 | 公開日 | 2015-12-09 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Towards a characterization of the structural determinants of specificity in the macrocyclizing thioesterase for deoxyerythronolide B biosynthesis. Biochim.Biophys.Acta, 1860, 2015
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7YXV
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6VLU
| Factor XIa in complex with compound 7 | 分子名称: | CITRIC ACID, Coagulation factor XIa light chain, N-cyclohexyl-D-leucyl-N-[(1-aminoisoquinolin-6-yl)methyl]-4,4-difluoro-L-prolinamide | 著者 | Lesburg, C.A, Fradera, X. | 登録日 | 2020-01-27 | 公開日 | 2020-05-06 | 最終更新日 | 2020-10-07 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Augmenting Hit Identification by Virtual Screening Techniques in Small Molecule Drug Discovery. J.Chem.Inf.Model., 60, 2020
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6W3N
| APE1 exonuclease substrate complex D148E | 分子名称: | 1,2-ETHANEDIOL, CALCIUM ION, DNA (5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*(C7R))-3'), ... | 著者 | Freudenthal, B.D, Whitaker, A.M. | 登録日 | 2020-03-09 | 公開日 | 2020-06-10 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.69 Å) | 主引用文献 | Molecular and structural characterization of disease-associated APE1 polymorphisms. DNA Repair (Amst.), 91-92, 2020
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3TPZ
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3K3U
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4EG6
| Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor Chem 1325 | 分子名称: | 4-{4-[(1H-benzimidazol-2-ylmethyl)amino]-6-(2-chloro-4-methoxyphenoxy)pyrimidin-2-yl}piperazin-2-one, DIMETHYL SULFOXIDE, GLYCEROL, ... | 著者 | Koh, C.Y, Kim, J.E, Shibata, S, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J. | 登録日 | 2012-03-30 | 公開日 | 2012-09-12 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.901 Å) | 主引用文献 | Distinct States of Methionyl-tRNA Synthetase Indicate Inhibitor Binding by Conformational Selection. Structure, 20, 2012
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6VPB
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4EHI
| An X-ray Crystal Structure of a putative Bifunctional Phosphoribosylaminoimidazolecarboxamide Formyltransferase/IMP Cyclohydrolase | 分子名称: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Bifunctional purine biosynthesis protein PurH, SULFATE ION | 著者 | Brunzelle, J.S, Wawrzak, Z, Onopriyenko, O, Kwok, J, Anderson, W.F, Savchenko, A, Center for Structural Genomics of Infectious Diseases (CSGID) | 登録日 | 2012-04-02 | 公開日 | 2012-06-06 | 実験手法 | X-RAY DIFFRACTION (2.28 Å) | 主引用文献 | An X-ray Crystal Structure of a putative Bifunctional Phosphoribosylaminoimidazolecarboxamide Formyltransferase/IMP Cyclohydrolase TO BE PUBLISHED
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6W2P
| APE1 endonuclease product complex L104R | 分子名称: | 1,2-ETHANEDIOL, DNA (5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*C)-3'), DNA (5'-D(*GP*GP*AP*TP*CP*CP*GP*TP*CP*GP*AP*TP*CP*GP*CP*AP*TP*CP*AP*GP*C)-3'), ... | 著者 | Freudenthal, B.D, Whitaker, A.M. | 登録日 | 2020-03-06 | 公開日 | 2020-06-10 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | 主引用文献 | Molecular and structural characterization of disease-associated APE1 polymorphisms. DNA Repair (Amst.), 91-92, 2020
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6VVE
| Legionella pneumophila Lpg2603 kinase bound to IP6, Mn2+, and ADP | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, Dot/Icm T4SS effector, INOSITOL HEXAKISPHOSPHATE, ... | 著者 | Tomchick, D.R, Tagliabracci, V.S, Park, B.C. | 登録日 | 2020-02-17 | 公開日 | 2020-04-08 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | ALegionellaeffector kinase is activated by host inositol hexakisphosphate. J.Biol.Chem., 295, 2020
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