6YD6
 
 | | SaFtsZ-UCM152 (comp.20) | | 分子名称: | 1,2-ETHANEDIOL, 1-methylpyrrolidin-2-one, 2,6-bis(fluoranyl)-3-[[3-(trifluoromethyl)phenyl]methoxy]benzamide, ... | | 著者 | Fernandez-Tornero, C, Ruiz, F.M, Andreu, J.M. | | 登録日 | 2020-03-20 | | 公開日 | 2021-07-28 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Targeting the FtsZ Allosteric Binding Site with a Novel Fluorescence Polarization Screen, Cytological and Structural Approaches for Antibacterial Discovery.
J.Med.Chem., 64, 2021
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6YD5
 | | SaFtsZ-UCM151 (comp. 18) | | 分子名称: | 1,2-ETHANEDIOL, 1-methylpyrrolidin-2-one, 3-[(3-chlorophenyl)methoxy]-2,6-bis(fluoranyl)benzamide, ... | | 著者 | Fernandez-Tornero, C, Ruiz, F.M, Andreu, J.M. | | 登録日 | 2020-03-20 | | 公開日 | 2021-07-28 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Targeting the FtsZ Allosteric Binding Site with a Novel Fluorescence Polarization Screen, Cytological and Structural Approaches for Antibacterial Discovery.
J.Med.Chem., 64, 2021
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7MT7
 | | Mtb 70S with P and E site tRNAs | | 分子名称: | 16S rRNA, 23S rRNA, 30S ribosomal protein S10, ... | | 著者 | Cui, Z, Zhang, J. | | 登録日 | 2021-05-13 | | 公開日 | 2022-02-02 | | 最終更新日 | 2024-05-29 | | 実験手法 | ELECTRON MICROSCOPY (2.71 Å) | | 主引用文献 | Interplay between an ATP-binding cassette F protein and the ribosome from Mycobacterium tuberculosis.
Nat Commun, 13, 2022
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6O7Y
 | | Trypanosoma cruzi EIF4E5 translation initiation factor in complex with cap-4 | | 分子名称: | 2-amino-9-[(2R,3R,4S,5R)-5-({[(R)-{[(R)-{[(S)-({(2R,3R,4R,5R)-3-{[(R)-{[(2R,3R,4R,5R)-3-{[(S)-{[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-3-{[(S)-hydroxy{[(2R,3R,4R,5R)-3-hydroxy-4-methoxy-5-(3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methoxy}phosphoryl]oxy}-4-methoxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}-5-(6-amino-9H-purin-9-yl)-4-methoxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}-5-[6-(dimethylamino)-9H-purin-9-yl]-4-methoxytetrahydrofuran-2-yl}methoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxytetrahydrofuran-2-yl]-7-methyl-6-oxo-6,9-dihydro-3H-purin-7-ium, Putative Eukaryotic translation initiation factor 4E type 5, SULFATE ION | | 著者 | Guimaraes, B.G, Reolon, L.W. | | 登録日 | 2019-03-08 | | 公開日 | 2019-05-01 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Crystal structure of the Trypanosoma cruzi EIF4E5 translation factor homologue in complex with mRNA cap-4.
Nucleic Acids Res., 47, 2019
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6WOA
 | | Diphosphoinositol polyphosphate phosphohydrolase 1 (DIPP1/NUDT3) in complex with 2-Diphosphoinositol pentakisphosphate (2-IP7), Mg, and Fluoride ion | | 分子名称: | (1s,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate, CHLORIDE ION, Diphosphoinositol polyphosphate phosphohydrolase 1, ... | | 著者 | Zong, G.N, Wang, H.C, Shears, S.B. | | 登録日 | 2020-04-24 | | 公開日 | 2021-03-03 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | New structural insights reveal an expanded reaction cycle for inositol pyrophosphate hydrolysis by human DIPP1.
Faseb J., 35, 2021
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7MT3
 | | Mtb 70S with P/E tRNA | | 分子名称: | 16S rRNA, 23S rRNA, 30S ribosomal protein S10, ... | | 著者 | Cui, Z, Zhang, J. | | 登録日 | 2021-05-12 | | 公開日 | 2022-02-02 | | 最終更新日 | 2024-05-29 | | 実験手法 | ELECTRON MICROSCOPY (2.8 Å) | | 主引用文献 | Interplay between an ATP-binding cassette F protein and the ribosome from Mycobacterium tuberculosis.
Nat Commun, 13, 2022
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6WOB
 | | Diphosphoinositol polyphosphate phosphohydrolase 1 (DIPP1/NUDT3) in complex with 4-diphosphoinositol pentakisphosphate (4-IP7), Mg, and Fluoride ion | | 分子名称: | (1S,2R,3S,4S,5S,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate, CHLORIDE ION, Diphosphoinositol polyphosphate phosphohydrolase 1, ... | | 著者 | Zong, G.N, Wang, H.C, Shears, B.S. | | 登録日 | 2020-04-24 | | 公開日 | 2021-03-03 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | New structural insights reveal an expanded reaction cycle for inositol pyrophosphate hydrolysis by human DIPP1.
Faseb J., 35, 2021
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7P3V
 | | B-Raf V600E structure bound to a new inhibitor | | 分子名称: | Serine/threonine-protein kinase B-raf, ~{N}-[3-[5-(2-azanylpyrimidin-4-yl)-2-[(3~{S})-morpholin-3-yl]-1,3-thiazol-4-yl]-2-fluoranyl-phenyl]-2,5-bis(fluoranyl)benzenesulfonamide | | 著者 | Schneider, M, Gelin, M, Cohen-Gonsaud, M, Labesse, G. | | 登録日 | 2021-07-08 | | 公開日 | 2021-11-03 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.37 Å) | | 主引用文献 | Structure-Based and Knowledge-Informed Design of B-Raf Inhibitors Devoid of Deleterious PXR Binding.
J.Med.Chem., 65, 2022
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6WDU
 | | The external aldimine form of the Salmonella thypi wild-type tryptophan synthase in open conformation showing multiple side chain conformations for the residue beta Q114 and sodium ion at the metal coordination site. One of the beta-Q114 rotamer conformations allows a hydrogen bond to form with the PLP oxygen at the position 3 in the ring. | | 分子名称: | (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine, 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Hilario, E, Fan, L, Dunn, M.F, Mueller, L.J. | | 登録日 | 2020-04-01 | | 公開日 | 2021-03-10 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | The external aldimine form of the Salmonella thypi wild-type tryptophan synthase in open conformation showing multiple side chain conformations for the residue beta Q114 and sodium ion at the metal coordination site. One of the beta-Q114 rotamer conformations allows a hydrogen bond to form with the PLP oxygen at the position 3 in the ring.
To be Published
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6WE2
 | | Human PARP14 (ARTD8), catalytic fragment in complex with RBN012759 | | 分子名称: | 1,2-ETHANEDIOL, 7-(cyclopropylmethoxy)-5-fluoro-2-{[(trans-4-hydroxycyclohexyl)sulfanyl]methyl}quinazolin-4(3H)-one, Isoform 1 of Protein mono-ADP-ribosyltransferase PARP14 | | 著者 | Swinger, K.K, Schenkel, L.B, Kuntz, K.W. | | 登録日 | 2020-04-01 | | 公開日 | 2021-03-24 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (2.66 Å) | | 主引用文献 | A potent and selective PARP14 inhibitor decreases protumor macrophage gene expression and elicits inflammatory responses in tumor explants.
Cell Chem Biol, 28, 2021
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6Z2J
 | | The structure of the dimeric HDAC1/MIDEAS/DNTTIP1 MiDAC deacetylase complex | | 分子名称: | Deoxynucleotidyltransferase terminal-interacting protein 1, Histone deacetylase 1, INOSITOL HEXAKISPHOSPHATE, ... | | 著者 | Fairall, L, Saleh, A, Ragan, T.J, Millard, C.J, Savva, C.G, Schwabe, J.W.R. | | 登録日 | 2020-05-16 | | 公開日 | 2020-07-08 | | 最終更新日 | 2024-05-22 | | 実験手法 | ELECTRON MICROSCOPY (4 Å) | | 主引用文献 | The MiDAC histone deacetylase complex is essential for embryonic development and has a unique multivalent structure.
Nat Commun, 11, 2020
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7OSE
 | | cytochrome bd-II type oxidase with bound aurachin D | | 分子名称: | Aurachin D, CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE, Cytochrome bd-II ubiquinol oxidase subunit 1, ... | | 著者 | Grauel, A, Kaegi, J, Rasmussen, T, Wohlwend, D, Boettcher, B, Friedrich, T. | | 登録日 | 2021-06-08 | | 公開日 | 2021-11-17 | | 最終更新日 | 2023-09-20 | | 実験手法 | ELECTRON MICROSCOPY (3 Å) | | 主引用文献 | Structure of Escherichia coli cytochrome bd-II type oxidase with bound aurachin D.
Nat Commun, 12, 2021
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7MQO
 | | The insulin receptor ectodomain in complex with a venom hybrid insulin analog - "head" region | | 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, Insulin A chain, ... | | 著者 | Blakely, A.D, Xiong, X, Kim, J.H, Menting, J, Schafer, I.B, Schubert, H.L, Agrawal, R, Gutmann, T, Delaine, C, Zhang, Y, Artik, G.O, Merriman, A, Eckert, D, Lawrence, M.C, Coskun, U, Fisher, S.J, Forbes, B.E, Safavi-Hemami, H, Hill, C.P, Chou, D.H.C. | | 登録日 | 2021-05-06 | | 公開日 | 2022-03-16 | | 最終更新日 | 2024-11-13 | | 実験手法 | ELECTRON MICROSCOPY (3.4 Å) | | 主引用文献 | Symmetric and asymmetric receptor conformation continuum induced by a new insulin.
Nat.Chem.Biol., 18, 2022
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6Z4B
 | | Crystal Structure of EGFR-T790M/V948R in Complex with Osimertinib and EAI045 | | 分子名称: | (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide, Epidermal growth factor receptor, SULFATE ION, ... | | 著者 | Niggenaber, J, Mueller, M.P, Rauh, D. | | 登録日 | 2020-05-25 | | 公開日 | 2020-11-11 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Complex Crystal Structures of EGFR with Third-Generation Kinase Inhibitors and Simultaneously Bound Allosteric Ligands.
Acs Med.Chem.Lett., 11, 2020
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7OS6
 | | Crystal structure of Rhizobium etli inducible L-asparaginase ReAV (monoclinic form MP1) | | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, ETHANOL, ... | | 著者 | Loch, J.I, Imiolczyk, B, Gilski, M, Jaskolski, M. | | 登録日 | 2021-06-07 | | 公開日 | 2021-11-24 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | | 主引用文献 | Crystal structures of the elusive Rhizobium etli L-asparaginase reveal a peculiar active site.
Nat Commun, 12, 2021
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9MKE
 | | Crystal structure of MALT1 in complex with an allosteric inhibitor | | 分子名称: | (8R,9R)-2-chloro-N-[5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl]-8-methyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a]pyrrolo[2,3-e]pyrimidine-6-carboxamide, 1,2-ETHANEDIOL, CALCIUM ION, ... | | 著者 | Bell, J.A. | | 登録日 | 2024-12-17 | | 公開日 | 2025-10-29 | | 実験手法 | X-RAY DIFFRACTION (2.34 Å) | | 主引用文献 | Accelerated In Silico Discovery of SGR-1505 : A Potent MALT1 Allosteric Inhibitor for the Treatment of Mature B-Cell Malignancies.
J.Med.Chem., 2025
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7OYZ
 | | E.coli's putrescine receptor variant PotF/D in complex with spermidine | | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, Putrescine-binding periplasmic protein PotF, ... | | 著者 | Shanmugaratnam, S, Kroeger, P, Hocker, B. | | 登録日 | 2021-06-25 | | 公開日 | 2021-12-01 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.49 Å) | | 主引用文献 | Fine-tuning spermidine binding modes in the putrescine binding protein PotF.
J.Biol.Chem., 297, 2021
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7OYU
 | | E.coli's putrescine receptor variant PotF/D (4JDF) with mutations E39D Y87S F88Y in complex with spermidine | | 分子名称: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Putrescine-binding periplasmic protein PotF, ... | | 著者 | Shanmugaratnam, S, Kroeger, P, Hocker, B. | | 登録日 | 2021-06-25 | | 公開日 | 2021-12-01 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Fine-tuning spermidine binding modes in the putrescine binding protein PotF.
J.Biol.Chem., 297, 2021
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6YZ4
 | | Crystal structure of MKK7 (MAP2K7) with ibrutinib bound at allosteric site | | 分子名称: | 1,2-ETHANEDIOL, 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one, DIMETHYL SULFOXIDE, ... | | 著者 | Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2020-05-06 | | 公開日 | 2020-08-12 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities.
Cell Chem Biol, 27, 2020
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6OKD
 | | Crystal Structure of human transferrin receptor in complex with a cystine-dense peptide | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | | 著者 | Finton, K.A.K, Rupert, P.B, Strong, R.K. | | 登録日 | 2019-04-12 | | 公開日 | 2020-04-15 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | A TfR-Binding Cystine-Dense Peptide Promotes Blood-Brain Barrier Penetration of Bioactive Molecules.
J.Mol.Biol., 432, 2020
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9NGE
 | | The ubiquitin-associated domain of human thirty-eight negative kinase-1 rigidly fused to a double trigger variant of the 1TEL crystallization chaperone | | 分子名称: | DI(HYDROXYETHYL)ETHER, POTASSIUM ION, SODIUM ION, ... | | 著者 | Averett, J.C, Bradford, M.J, Averett, B.J, Hansen, D, Doukov, T, Moody, J.D. | | 登録日 | 2025-02-22 | | 公開日 | 2025-03-26 | | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | | 主引用文献 | The ubiquitin-associated domain of human thirty-eight negative kinase-1 rigidly fused to a double trigger variant of the 1TEL crystallization chaperone
To Be Published
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7MN7
 | | PTP1B F225Y in complex with TCS401 | | 分子名称: | 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | | 著者 | Torgeson, K.R, Page, R, Peti, W. | | 登録日 | 2021-04-30 | | 公開日 | 2022-05-18 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Conserved conformational dynamics determine enzyme activity.
Sci Adv, 8, 2022
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7OTW
 | | DNA-PKcs in complex with AZD7648 | | 分子名称: | 7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(oxan-4-yl)purin-8-one, DNA-dependent protein kinase catalytic subunit,DNA-PKcs | | 著者 | Liang, S, Thomas, S.E, Blundell, T.L. | | 登録日 | 2021-06-10 | | 公開日 | 2022-01-12 | | 最終更新日 | 2025-07-09 | | 実験手法 | ELECTRON MICROSCOPY (2.99 Å) | | 主引用文献 | Structural insights into inhibitor regulation of the DNA repair protein DNA-PKcs.
Nature, 601, 2022
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7MND
 | | PTP1B L204A in complex with TCS401 | | 分子名称: | 2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | | 著者 | Torgeson, K.R, Page, R, Peti, W. | | 登録日 | 2021-04-30 | | 公開日 | 2022-05-18 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.29 Å) | | 主引用文献 | Conserved conformational dynamics determine enzyme activity.
Sci Adv, 8, 2022
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8AWK
 | | Structure of recombinant human beta-glucocerebrosidase in complex with D-carbaxylosyl chloride | | 分子名称: | (2~{S},3~{S},4~{R})-cyclohex-5-ene-1,2,3,4-tetrol, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Rowland, R.J, Davies, G.J. | | 登録日 | 2022-08-30 | | 公開日 | 2024-03-13 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | | 主引用文献 | Single turnover covalent inhibitors for functional chaperoning of lysosomal glycoside hydrolases
To be published
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