8RPO
| BFL1 in complex with a reversible covalent ligand | 分子名称: | (~{E})-2-cyano-3-(2-dimethylphosphorylphenyl)-~{N}-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]prop-2-enamide, Bcl-2-related protein A1 | 著者 | Hargreaves, D. | 登録日 | 2024-01-16 | 公開日 | 2024-07-03 | 実験手法 | X-RAY DIFFRACTION (1.791 Å) | 主引用文献 | Identification and Evaluation of Reversible Covalent Binders to Cys55 of Bfl-1 from a DNA-Encoded Chemical Library Screen. Acs Med.Chem.Lett., 15, 2024
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8S3R
| HUMAN PI3KDELTA IN COMPLEX WITH PYRIDAZINONE INHIBITOR 7 | 分子名称: | 5-[(1~{S})-1-[4-azanyl-3-(5-oxidanylpyridin-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-cyclopentyl-2-(phenylmethyl)pyridazin-3-one, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 著者 | Pala, D, Bruno, P, Capelli, A.M, Biagetti, M. | 登録日 | 2024-02-20 | 公開日 | 2024-07-03 | 最終更新日 | 2024-07-24 | 実験手法 | X-RAY DIFFRACTION (2.28 Å) | 主引用文献 | Discovery and Optimization of Pyridazinones as PI3K delta Selective Inhibitors for Administration by Inhalation. J.Med.Chem., 67, 2024
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6OBT
| Structural insights into dehydratase substrate selection for the borrelidin and fluvirucin polyketide synthases | 分子名称: | Borrelidin polyketide synthase, type I | 著者 | McAndrew, R.P, Barajas, J.F, Pereira, J.H, Keasling, J.D, Adams, P.D. | 登録日 | 2019-03-21 | 公開日 | 2019-06-05 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Structural insights into dehydratase substrate selection for the borrelidin and fluvirucin polyketide synthases. J Ind Microbiol Biotechnol., 46, 2019
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5DT1
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6WXX
| crystal structure of cA4-activated Card1 | 分子名称: | Card1, MANGANESE (II) ION, cA4 | 著者 | Rostol, J, Xie, W, Patel, D.J, Marraffini, L. | 登録日 | 2020-05-12 | 公開日 | 2020-12-30 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | The Card1 nuclease provides defence during type III CRISPR immunity. Nature, 590, 2021
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4UYI
| Crystal structure of the BTB domain of human SLX4 (BTBD12) | 分子名称: | STRUCTURE-SPECIFIC ENDONUCLEASE SUBUNIT SLX4 | 著者 | Pinkas, D.M, Sanvitale, C.E, Strain-Damerell, C, Fairhead, M, Wang, D, Tallant, C, Cooper, C.D.O, Sorrell, F.J, Kopec, J, Chaikuad, A, Fitzpatrick, F, Pike, A.C.W, Hozjan, V, Ying, Z, Roos, A.K, Savitsky, P, Bradley, A, Nowak, R, Filippakopoulos, P, Krojer, T, Burgess-Brown, N.A, Marsden, B.D, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A. | 登録日 | 2014-09-01 | 公開日 | 2014-10-01 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | 主引用文献 | Crystal Structure of the Btb Domain of Human Slx4 (Btbd12) To be Published
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6WYY
| Crystal structure of Pseudomonas 7A Glutaminase-Asparaginase in complex with L-Glu at pH 6.5 | 分子名称: | 1,2-ETHANEDIOL, GLUTAMIC ACID, GLYCEROL, ... | 著者 | Strzelczyk, P, Zhang, D, Wlodawer, A, Lubkowski, J. | 登録日 | 2020-05-13 | 公開日 | 2020-10-14 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | 主引用文献 | Generalized enzymatic mechanism of catalysis by tetrameric L-asparaginases from mesophilic bacteria. Sci Rep, 10, 2020
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6ZXC
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8GFT
| Hsp90 provides platform for CRaf dephosphorylation by PP5 | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Heat shock protein HSP 90-beta, ... | 著者 | Jaime-Garza, M, Nowotny, C.A, Coutandin, D, Wang, F, Tabios, M, Agard, D.A. | 登録日 | 2023-03-08 | 公開日 | 2023-05-03 | 実験手法 | ELECTRON MICROSCOPY (3.8 Å) | 主引用文献 | Hsp90 provides a platform for kinase dephosphorylation by PP5. Nat Commun, 14, 2023
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6WPV
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6UDI
| X-ray co-crystal structure of compound 20 with Mcl-1 | 分子名称: | (4S,7aR,9aR,10S,11E,18R)-6'-chloro-N-(dimethylsulfamoyl)-18-hydroxy-10-methoxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide, Induced myeloid leukemia cell differentiation protein Mcl-1 | 著者 | Huang, X, Whittington, D. | 登録日 | 2019-09-19 | 公開日 | 2019-12-04 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | 主引用文献 | Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere. J.Med.Chem., 62, 2019
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8GSV
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6UEW
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8BXT
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4V3L
| RNF38-UB-UbcH5B-Ub complex | 分子名称: | 1,2-ETHANEDIOL, E3 UBIQUITIN-PROTEIN LIGASE RNF38, POLYUBIQUITIN-C, ... | 著者 | Buetow, L, Gabrielsen, M, Anthony, N.G, Dou, H, Patel, A, Aitkenhead, H, Sibbet, G.J, Smith, B.O, Huang, D.T. | 登録日 | 2014-10-20 | 公開日 | 2015-04-08 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.53 Å) | 主引用文献 | Activation of a Primed Ring E3-E2-Ubiquitin Complex by Non-Covalent Ubiquitin. Mol.Cell, 58, 2015
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6EPN
| Ras guanine exchange factor SOS1 (Rem-cdc25) in complex with KRAS(G12C) and fragment screening hit F2 | 分子名称: | 1-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-ethanone, DIMETHYL SULFOXIDE, GLYCEROL, ... | 著者 | Hillig, R.C, Moosmayer, D, Hilpmann, A, Bader, B, Schroeder, J, Wortmann, L, Sautier, B, Kahmann, J, Wegener, D, Briem, H, Petersen, K, Badock, V. | 登録日 | 2017-10-12 | 公開日 | 2019-02-06 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction. Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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6ODB
| Crystal structure of HDAC8 in complex with compound 3 | 分子名称: | GLYCEROL, Histone deacetylase 8, N-{2-[(1E)-3-(hydroxyamino)-3-oxoprop-1-en-1-yl]phenyl}-2-phenoxybenzamide, ... | 著者 | Zheng, X, Conti, C, Caravella, J, Zablocki, M.-M, Bair, K, Barczak, N, Han, B, Lancia Jr, D, Liu, C, Martin, M, Ng, P.Y, Rudnitskaya, A, Thomason, J.J, Garcia-Dancey, R, Hardy, C, Lahdenranta, J, Leng, C, Li, P, Pardo, E, Saldahna, A, Tan, T, Toms, A.V, Yao, L, Zhang, C. | 登録日 | 2019-03-26 | 公開日 | 2020-04-01 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Structure-based Discovery of Novel N-(E)-N-Hydroxy-3-(2-(2-oxoimidazolidin-1-yl)phenyl)acrylamides as Potent and Selective HDAC8 inhibitors To Be Published
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6X2E
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7A1T
| A collapsed hexameric state of a de novo coiled-coil assembly: CC-Type2-(GgLaId)4-W19BrPhe. | 分子名称: | ACETATE ION, CADMIUM ION, CC-Type2-(GgLaId)4-W19BrPhe, ... | 著者 | Rhys, G.G, Brady, R.L, Woolfson, D.N. | 登録日 | 2020-08-14 | 公開日 | 2021-05-19 | 最終更新日 | 2021-11-17 | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | 主引用文献 | Coiled coils 9-to-5: rational de novo design of alpha-helical barrels with tunable oligomeric states. Chem Sci, 12, 2021
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6ZLP
| Thioredoxin glutathione reductase from Schistosoma mansoni in complex with 4-Aminopiazthiole | 分子名称: | 2,1,3-benzothiadiazol-4-amine, CALCIUM ION, DIMETHYL SULFOXIDE, ... | 著者 | Fata, F, Silvestri, I, Williams, D.L, Angelucci, F. | 登録日 | 2020-06-30 | 公開日 | 2021-05-19 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Probing the Surface of a Parasite Drug Target Thioredoxin Glutathione Reductase Using Small Molecule Fragments. Acs Infect Dis., 7, 2021
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4WHQ
| Alkylperoxo reaction intermediate trapped in Protocatechuate 3,4-dioxygenase (pseudomonas putida) at pH 6.5 | 分子名称: | (6S)-4-fluoro-6-hydroperoxy-6-hydroxycyclohexa-2,4-dien-1-one, 4-fluorobenzene-1,2-diol, BETA-MERCAPTOETHANOL, ... | 著者 | Knoot, C.J, Purpero, V.M, Lipscomb, J.D. | 登録日 | 2014-09-23 | 公開日 | 2014-12-31 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | 主引用文献 | Crystal structures of alkylperoxo and anhydride intermediates in an intradiol ring-cleaving dioxygenase. Proc.Natl.Acad.Sci.USA, 112, 2015
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7RKL
| Structure of Nicotinamide N-Methyltransferase (NNMT) in complex with II399 (P1 space group) | 分子名称: | 3-[3-(acetyl{[(1R,2R,3S,4R)-4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methyl}amino)prop-1-yn-1-yl]benzamide, NNMT protein, SULFATE ION | 著者 | Yadav, R, Noinaj, N, Iyamu, I.D, Huang, R. | 登録日 | 2021-07-22 | 公開日 | 2022-07-20 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.08 Å) | 主引用文献 | Exploring Unconventional SAM Analogues To Build Cell-Potent Bisubstrate Inhibitors for Nicotinamide N-Methyltransferase. Angew.Chem.Int.Ed.Engl., 61, 2022
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6WZ4
| Complex of mutant (K173M) of Pseudomonas 7A Glutaminase-Asparaginase with L-Asp at pH 6. Covalent acyl-enzyme intermediate | 分子名称: | ASPARTIC ACID, Glutaminase-asparaginase | 著者 | Strzelczyk, P, Zhang, D, Wlodawer, A, Lubkowski, J. | 登録日 | 2020-05-13 | 公開日 | 2020-10-14 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | 主引用文献 | Generalized enzymatic mechanism of catalysis by tetrameric L-asparaginases from mesophilic bacteria. Sci Rep, 10, 2020
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7ROA
| Crystal structure of EntV136 from Enterococcus faecalis | 分子名称: | EntV | 著者 | Stogios, P.J, Evdokimova, E, Kim, Y, Garsin, D, Savchenko, A, Joachimiak, A, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID), Center for Structural Biology of Infectious Diseases (CSBID) | 登録日 | 2021-07-30 | 公開日 | 2022-10-12 | 最終更新日 | 2023-01-25 | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | 主引用文献 | Structural and functional analysis of EntV reveals a 12 amino acid fragment protective against fungal infections. Nat Commun, 13, 2022
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5E58
| Crystal Structure Of Cytochrome P450 2B35 from Desert Woodrat Neotoma Lepida in complex with 4-(4-chlorophenyl)imidazole | 分子名称: | 4-(4-CHLOROPHENYL)IMIDAZOLE, 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, Cytochrome P450 family 2 subfamily B, ... | 著者 | Shah, M.B, Stout, C.D, Halpert, J.R. | 登録日 | 2015-10-08 | 公開日 | 2016-02-10 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Structure-Function Analysis of Mammalian CYP2B Enzymes Using 7-Substituted Coumarin Derivatives as Probes: Utility of Crystal Structures and Molecular Modeling in Understanding Xenobiotic Metabolism. Mol.Pharmacol., 89, 2016
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