6TEI
| Crystal structure of human protein kinase CK2alpha (CSNK2A1 gene product) in complex with the 2-aminothiazole-type inhibitor 17 | 分子名称: | 3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]benzoic acid, Casein kinase II subunit alpha, SULFATE ION | 著者 | Niefind, K, Lindenblatt, D, Jose, J, Applegate, V.M, Nickelsen, A. | 登録日 | 2019-11-12 | 公開日 | 2020-07-08 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.756 Å) | 主引用文献 | Structural and Mechanistic Basis of the Inhibitory Potency of Selected 2-Aminothiazole Compounds on Protein Kinase CK2. J.Med.Chem., 63, 2020
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6GIP
| Crystal structure of the ACVR1 (ALK2) kinase in complex with a Quinazolinone based ALK2 inhibitor with a 2, 5-dimethyl core. | 分子名称: | 1,2-ETHANEDIOL, 2,5-dimethyl-6-quinolin-4-yl-3~{H}-quinazolin-4-one, Activin receptor type-1, ... | 著者 | Williams, E, Hudson, L, Bezerra, G.A, Sorrell, F, Mathea, S, Chen, Z, Mahajan, P, Kupinska, K, Hoelder, S, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | 登録日 | 2018-05-14 | 公開日 | 2018-05-23 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.17 Å) | 主引用文献 | Novel Quinazolinone Inhibitors of ALK2 Flip between Alternate Binding Modes: Structure-Activity Relationship, Structural Characterization, Kinase Profiling, and Cellular Proof of Concept. J. Med. Chem., 61, 2018
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8QJT
| BRM (SMARCA2) Bromodomain in complex with ligand 10 | 分子名称: | 2-[6-azanyl-5-[(1R,5S)-8-[2-(2-methoxyethoxy)pyridin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol, CHLORIDE ION, Probable global transcription activator SNF2L2, ... | 著者 | Kerry, P.S, Hole, A.J, Perez-Dorado, J.I. | 登録日 | 2023-09-13 | 公開日 | 2024-01-17 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.568 Å) | 主引用文献 | PROTACs Targeting BRM (SMARCA2) Afford Selective In Vivo Degradation over BRG1 (SMARCA4) and Are Active in BRG1 Mutant Xenograft Tumor Models. J.Med.Chem., 67, 2024
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6T4N
| Human Carbonic anhydrase II bound by 2,4,6-trimethylbenzenesulfonamide | 分子名称: | 2,4,6-trimethylbenzenesulfonamide, 2-piperazin-1-ylethanol, BICINE, ... | 著者 | Smirnov, A, Manakova, E, Grazulis, S. | 登録日 | 2019-10-14 | 公開日 | 2020-10-14 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Isoform-Selective Enzyme Inhibitors by Exploring Pocket Size According to the Lock-and-Key Principle. Biophys.J., 119, 2020
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6H1K
| The major G-quadruplex form of HIV-1 LTR | 分子名称: | DNA (28-MER) | 著者 | Phan, A.T, Heddi, B, Butovskaya, E, Bakalar, B, Richter, S.N. | 登録日 | 2018-07-11 | 公開日 | 2018-10-17 | 最終更新日 | 2024-06-19 | 実験手法 | SOLUTION NMR | 主引用文献 | Major G-Quadruplex Form of HIV-1 LTR Reveals a (3 + 1) Folding Topology Containing a Stem-Loop. J. Am. Chem. Soc., 140, 2018
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5FKY
| Structure of a hydrolase bound with an inhibitor | 分子名称: | (3aR,5R,6S,7R,7aR)-2-amino-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol, GLYCEROL, O-GLCNACASE BT_4395 | 著者 | Cekic, N, Heinonen, J.E, Stubbs, K.A, Roth, C, McEachern, E.J, Davies, G.J, Vocadlo, D.J. | 登録日 | 2015-10-20 | 公開日 | 2016-01-27 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Analysis of transition state mimicry by tight binding aminothiazoline inhibitors provides insight into catalysis by humanO-GlcNAcase. Chem Sci, 7, 2016
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8UFN
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6GL0
| Structure of ZgEngAGH5_4 in complex with a cellotriose | 分子名称: | Endoglucanase, family GH5, MAGNESIUM ION, ... | 著者 | Dorival, J, Ruppert, S, Gunnoo, M, Orlowski, A, Chapelais, M, Dabin, J, Labourel, A, Thompson, D, Michel, G, Czjzek, M, Genicot, S. | 登録日 | 2018-05-22 | 公開日 | 2018-10-31 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | The laterally acquired GH5ZgEngAGH5_4from the marine bacteriumZobellia galactanivoransis dedicated to hemicellulose hydrolysis. Biochem. J., 475, 2018
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8QLP
| CryoEM structure of the RNA/DNA bound SPARTA (BabAgo/TIR-APAZ) tetrameric complex | 分子名称: | DNA (5'-D(*AP*CP*TP*AP*AP*TP*AP*GP*AP*TP*TP*AP*GP*AP*GP*CP*CP*GP*TP*C)-3'), MAGNESIUM ION, RNA (5'-R(*AP*UP*GP*AP*CP*GP*GP*CP*UP*CP*UP*AP*AP*UP*CP*UP*AP*UP*UP*AP*GP*U)-3'), ... | 著者 | Finocchio, G, Koopal, B, Potocnik, A, Heijstek, C, Jinek, M, Swarts, D. | 登録日 | 2023-09-20 | 公開日 | 2024-01-31 | 最終更新日 | 2024-03-06 | 実験手法 | ELECTRON MICROSCOPY (3.14 Å) | 主引用文献 | Target DNA-dependent activation mechanism of the prokaryotic immune system SPARTA. Nucleic Acids Res., 52, 2024
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6NS9
| Crystal structure of the IVR-165 (H3N2) influenza virus hemagglutinin apo form | 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, Hemagglutinin HA1 chain, ... | 著者 | Wu, N.C, Wilson, I.A. | 登録日 | 2019-01-24 | 公開日 | 2019-04-24 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Preventing an Antigenically Disruptive Mutation in Egg-Based H3N2 Seasonal Influenza Vaccines by Mutational Incompatibility. Cell Host Microbe, 25, 2019
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8VJC
| Cryo-EM structure of short form insulin receptor (IR-A) with three IGF2 bound, asymmetric conformation. | 分子名称: | Insulin-like growth factor II, Isoform Short of Insulin receptor | 著者 | An, W, Hall, C, Li, J, Huang, A, Wu, J, Park, J, Bai, X.C, Choi, E. | 登録日 | 2024-01-06 | 公開日 | 2024-03-27 | 最終更新日 | 2024-04-03 | 実験手法 | ELECTRON MICROSCOPY (3.8 Å) | 主引用文献 | Activation of the insulin receptor by insulin-like growth factor 2. Nat Commun, 15, 2024
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8R12
| Structure of compound 8 bound to SARS-CoV-2 main protease | 分子名称: | 2-[[4-(5-chloranylpyridin-3-yl)carbonyl-1,4-diazepan-1-yl]methyl]benzenecarbonitrile, 3C-like proteinase, CHLORIDE ION, ... | 著者 | Mac Sweeney, A, Hazemann, J. | 登録日 | 2023-11-01 | 公開日 | 2024-02-07 | 最終更新日 | 2024-07-03 | 実験手法 | X-RAY DIFFRACTION (1.587 Å) | 主引用文献 | Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches. Rsc Med Chem, 15, 2024
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6BXJ
| Structure of a single-chain beta3 integrin | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Chimera protein of Integrin beta-3 and Integrin alpha-L, MAGNESIUM ION | 著者 | Thinn, A.M.M, Wang, Z, Zhou, D, Zhao, Y, Curtis, B.R, Zhu, J. | 登録日 | 2017-12-18 | 公開日 | 2018-10-03 | 最終更新日 | 2024-10-09 | 実験手法 | X-RAY DIFFRACTION (2.092 Å) | 主引用文献 | Autonomous conformational regulation of beta3integrin and the conformation-dependent property of HPA-1a alloantibodies. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6GNE
| Catalytic domain of Starch Synthase IV from Arabidopsis thaliana bound to ADP and acarbose | 分子名称: | 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, ADENOSINE-5'-DIPHOSPHATE, Probable starch synthase 4, ... | 著者 | Cuesta-Seijo, J.A, Ruzanski, C, Krucewicz, K, Striebeck, A, Palcic, M.M. | 登録日 | 2018-05-30 | 公開日 | 2018-07-25 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | 主引用文献 | Crystal Structures of theCatalyticDomain ofArabidopsis thalianaStarch Synthase IV, of Granule Bound Starch Synthase From CLg1 and of Granule Bound Starch Synthase I ofCyanophora paradoxaIllustrate Substrate Recognition in Starch Synthases. Front Plant Sci, 9, 2018
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4ZE2
| Saccharomyces cerevisiae CYP51 (Lanosterol 14-alpha demethylase) Y140H mutant complexed with itraconazole | 分子名称: | 2-[(2R)-butan-2-yl]-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one, Lanosterol 14-alpha demethylase, PROTOPORPHYRIN IX CONTAINING FE | 著者 | Sagatova, A, Keniya, M.V, Wilson, R, Monk, B.C, Tyndall, J.D.A. | 登録日 | 2015-04-20 | 公開日 | 2016-03-30 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Triazole resistance mediated by mutations of a conserved active site tyrosine in fungal lanosterol 14 alpha-demethylase. Sci Rep, 6, 2016
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5ZI5
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5KT5
| Teranry complex of human DNA polymerase iota R96G inserting dCMPNPP opposite template G in the presence of Mn2+ | 分子名称: | 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine, DNA (5'-D(*CP*TP*GP*GP*GP*GP*TP*CP*CP*T)-3'), DNA (5'-D(P*AP*GP*GP*AP*CP*CP*C)-3'), ... | 著者 | Choi, J.Y, Patra, A, Yeom, M, Lee, Y.S, Zhang, Q, Egli, M, Guengerich, F.P. | 登録日 | 2016-07-11 | 公開日 | 2016-08-31 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.798 Å) | 主引用文献 | Kinetic and Structural Impact of Metal Ions and Genetic Variations on Human DNA Polymerase iota. J.Biol.Chem., 291, 2016
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4U1N
| HLA class I micropolymorphisms determine peptide-HLA landscape and dictate differential HIV-1 escape through identical epitopes | 分子名称: | 1,2-ETHANEDIOL, Beta-2-microglobulin, GLYCEROL, ... | 著者 | Rizkallah, P.J, Cole, D.K, Fuller, A, Sewell, A.K. | 登録日 | 2014-07-15 | 公開日 | 2015-04-08 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | 主引用文献 | A molecular switch in immunodominant HIV-1-specific CD8 T-cell epitopes shapes differential HLA-restricted escape. Retrovirology, 12, 2015
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8B6X
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5HYM
| 3-Hydroxybenzoate 6-hydroxylase from Rhodococcus jostii in complex with phosphatidylinositol | 分子名称: | CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, Phosphatidylinositol, ... | 著者 | Orru, R, Montersino, S, Mattevi, A, van Berkel, W.J.H. | 登録日 | 2016-02-01 | 公開日 | 2017-02-01 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | 3-Hydroxybenzoate 6-Hydroxylase from Rhodococcus jostii RHA1 Contains a Phosphatidylinositol Cofactor. Front Microbiol, 8, 2017
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6BYD
| Crystal structure of the second StART domain of yeast Lam4 | 分子名称: | Membrane-anchored lipid-binding protein LAM4 | 著者 | Jentsch, J.A, Kiburu, I.N, Wu, J, Pandey, K, Boudker, O, Menon, A.K. | 登録日 | 2017-12-20 | 公開日 | 2018-01-31 | 最終更新日 | 2020-01-08 | 実験手法 | X-RAY DIFFRACTION (2.195 Å) | 主引用文献 | Structural basis of sterol binding and transport by a yeast StARkin domain. J. Biol. Chem., 293, 2018
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8R11
| Structure of compound 7 bound to SARS-CoV-2 main protease | 分子名称: | 1,2-ETHANEDIOL, 1-[(2~{S})-2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(5-methylpyridin-3-yl)ethanone, 3C-like proteinase, ... | 著者 | Mac Sweeney, A, Hazemann, J. | 登録日 | 2023-11-01 | 公開日 | 2024-02-07 | 最終更新日 | 2024-07-03 | 実験手法 | X-RAY DIFFRACTION (1.31 Å) | 主引用文献 | Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches. Rsc Med Chem, 15, 2024
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6GQO
| Crystal structure of human KDR (VEGFR2) kinase domain in complex with AZD3229-analogue (compound 18) | 分子名称: | 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-methoxy-phenyl]-~{N}-(1-propan-2-ylpyrazol-4-yl)ethanamide, Vascular endothelial growth factor receptor 2 | 著者 | Ogg, D.J, Schimpl, M, Hardy, C.J, Overman, R.C, Packer, M.J, Kettle, J.G, Anjum, R, Barry, E, Bhavsar, D, Brown, C, Campbell, A, Goldberg, K, Grondine, M, Guichard, S, Hunt, T, Jones, O, Li, X, Moleva, O, Pearson, S, Shao, W, Smith, A, Smith, J, Stead, D, Stokes, S, Tucker, M, Ye, Y. | 登録日 | 2018-06-07 | 公開日 | 2018-09-19 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | 主引用文献 | Discovery of N-(4-{[5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-[4-(propan-2-yl)-1 H-1,2,3-triazol-1-yl]acetamide (AZD3229), a Potent Pan-KIT Mutant Inhibitor for the Treatment of Gastrointestinal Stromal Tumors. J. Med. Chem., 61, 2018
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8VRJ
| Rigid body fitted model for gamma tubulin ring complex capped microtubule | 分子名称: | Actin, cytoplasmic 1, Gamma-tubulin complex component 3, ... | 著者 | Aher, A, Urnavicius, L, Kapoor, T.M. | 登録日 | 2024-01-22 | 公開日 | 2024-03-27 | 最終更新日 | 2024-07-31 | 実験手法 | ELECTRON MICROSCOPY (7.7 Å) | 主引用文献 | Structure of the gamma-tubulin ring complex-capped microtubule. Nat.Struct.Mol.Biol., 31, 2024
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4U1S
| HLA class I micropolymorphisms determine peptide-HLA landscape and dictate differential HIV-1 escape through identical epitopes | 分子名称: | 1,2-ETHANEDIOL, Beta-2-microglobulin, GLYCEROL, ... | 著者 | Rizkallah, P.J, Cole, D.K, Fuller, A, Sewell, A.K. | 登録日 | 2014-07-16 | 公開日 | 2015-04-08 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | 主引用文献 | A molecular switch in immunodominant HIV-1-specific CD8 T-cell epitopes shapes differential HLA-restricted escape. Retrovirology, 12, 2015
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