6XE4
 
 | | BTK Fluorocyclopropyl amide inhibitor, Compound 25 | | 分子名称: | (1S,2S)-N-[2'-(6-tert-butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-3'-(hydroxymethyl)-1-methyl-6-oxo[1,6-dihydro[3,4'-bipyridine]]-5-yl]-2-fluorocyclopropane-1-carboxamide, SULFATE ION, Tyrosine-protein kinase BTK | | 著者 | Kiefer, J.R, Crawford, J.J, Lee, W, Eigenbrot, C, Yu, C. | | 登録日 | 2020-06-11 | | 公開日 | 2020-07-22 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Stereochemical Differences in Fluorocyclopropyl Amides Enable Tuning of Btk Inhibition and Off-Target Activity.
Acs Med.Chem.Lett., 11, 2020
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3IQV
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6YBQ
 | | Engineered glycolyl-CoA carboxylase (quintuple mutant) with bound CoA | | 分子名称: | 5-(HEXAHYDRO-2-OXO-1H-THIENO[3,4-D]IMIDAZOL-6-YL)PENTANAL, COENZYME A, Propionyl-CoA carboxylase alpha subunit, ... | | 著者 | Schuller, J.M, Schuller, S.K, Zarzycki, J, Scheffen, M, Marchal, D.M, Erb, T.J. | | 登録日 | 2020-03-17 | | 公開日 | 2020-10-28 | | 最終更新日 | 2021-05-12 | | 実験手法 | ELECTRON MICROSCOPY (1.96 Å) | | 主引用文献 | A new-to-nature carboxylation module to improve natural and synthetic CO2 fixation
Nat Catal, 2021
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6YBP
 | | Propionyl-CoA carboxylase of Methylorubrum extorquens with bound CoA | | 分子名称: | 5-(HEXAHYDRO-2-OXO-1H-THIENO[3,4-D]IMIDAZOL-6-YL)PENTANAL, COENZYME A, Propionyl-CoA carboxylase alpha subunit, ... | | 著者 | Schuller, J.M, Schuller, S.K, Zarzycki, J, Scheffen, M, Marchal, D.M, Erb, T.J. | | 登録日 | 2020-03-17 | | 公開日 | 2020-10-28 | | 最終更新日 | 2021-05-12 | | 実験手法 | ELECTRON MICROSCOPY (3.48 Å) | | 主引用文献 | A new-to-nature carboxylation module to improve natural and synthetic CO2 fixation
Nat Catal, 2021
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7OLZ
 | | Crystal structure of the SARS-CoV-2 RBD with neutralizing-VHHs Re5D06 and Re9F06 | | 分子名称: | 3-[BENZYL(DIMETHYL)AMMONIO]PROPANE-1-SULFONATE, Nanobody Re5D06, Nanobody Re9F06, ... | | 著者 | Aksu, M, Guttler, T, Gorlich, D. | | 登録日 | 2021-05-20 | | 公開日 | 2021-08-11 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Neutralization of SARS-CoV-2 by highly potent, hyperthermostable, and mutation-tolerant nanobodies.
Embo J., 40, 2021
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7ON5
 | | Crystal structure of the SARS-CoV-2 neutralizing nanobody Re5D06 | | 分子名称: | 1,2-ETHANEDIOL, ETHANOL, Nanobody Re5D06 | | 著者 | Aksu, M, Guttler, T, Gorlich, D. | | 登録日 | 2021-05-25 | | 公開日 | 2021-08-11 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | Neutralization of SARS-CoV-2 by highly potent, hyperthermostable, and mutation-tolerant nanobodies.
Embo J., 40, 2021
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1IAG
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6EPM
 | | Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with KRAS(G12C) and fragment screening hit F1 | | 分子名称: | (1-phenyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)methanamine, GLYCEROL, GTPase KRas, ... | | 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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6EPP
 | | RAS GUANINE EXCHANGE FACTOR SOS1 (REM-CDC25) IN COMPLEX WITH KRAS(G12C) AND FRAGMENT SCREENING HIT F4 | | 分子名称: | GLYCEROL, GTPase KRas, Son of sevenless homolog 1, ... | | 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 (2.4 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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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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7A1X
 | | KRASG12C GDP form in complex with Cpd1 | | 分子名称: | 3-(imidazol-1-ylmethyl)-1~{H}-indole, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | 著者 | Mathieu, M, Steier, V. | | 登録日 | 2020-08-14 | | 公開日 | 2021-10-13 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.32 Å) | | 主引用文献 | KRAS G12C fragment screening renders new binding pockets.
Small Gtpases, 13, 2022
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7A1W
 | | KRASG12C GDP form in complex with Cpd3 | | 分子名称: | GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, MAGNESIUM ION, ... | | 著者 | Mathieu, M, Steier, V. | | 登録日 | 2020-08-14 | | 公開日 | 2021-10-13 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | | 主引用文献 | KRAS G12C fragment screening renders new binding pockets.
Small Gtpases, 13, 2022
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7A1Y
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7A47
 | | KRASG12C GDP form in complex with Cpd4 | | 分子名称: | GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ~{N}-[3-bromanyl-2-(2-methylimidazol-1-yl)pyridin-4-yl]-3-[[3-bromanyl-2-(2-methylimidazol-1-yl)pyridin-4-yl]-propanoyl-amino]propanamide | | 著者 | Bertrand, T, Steier, V. | | 登録日 | 2020-08-19 | | 公開日 | 2021-10-13 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.16 Å) | | 主引用文献 | KRAS G12C fragment screening renders new binding pockets.
Small Gtpases, 13, 2022
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4H69
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6I2U
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2XWY
 | | Structure of MK-3281, a Potent Non-Nucleoside Finger-Loop Inhibitor, in complex with the Hepatitis C Virus NS5B Polymerase | | 分子名称: | (7R)-14-cyclohexyl-7-{[2-(dimethylamino)ethyl](methyl)amino}-7,8-dihydro-6H-indolo[1,2-e][1,5]benzoxazocine-11-carboxylic acid, MANGANESE (II) ION, RNA-DIRECTED RNA POLYMERASE | | 著者 | Di Marco, S, Baiocco, P. | | 登録日 | 2010-11-06 | | 公開日 | 2010-12-22 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.53 Å) | | 主引用文献 | Discovery of (7R)-14-Cyclohexyl-7-{[2-(Dimethylamino)Ethyl] (Methyl)Amino}-7,8-Dihydro-6H-Indolo[1,2-E][1,5] Benzoxazocine -11-Carboxylic Acid (Mk-3281), a Potent and Orally Bioavailable Finger-Loop Inhibitor of the Hepatitis C Virus Ns5B Polymerase
J.Med.Chem., 54, 2011
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4H6C
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5DGS
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6EPO
 | | RAS GUANINE EXCHANGE FACTOR SOS1 (REM-CDC25) IN COMPLEX WITH KRAS(G12C) AND FRAGMENT SCREENING HIT F3 | | 分子名称: | 3-(4-chlorophenyl)propan-1-amine, GLYCEROL, GTPase KRas, ... | | 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 (2.4 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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4H6A
 | | Crystal Structure of the Allene Oxide Cyclase 2 from Physcomitrella patens | | 分子名称: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, Allene oxide cyclase, ... | | 著者 | Neumann, P, Ficner, R. | | 登録日 | 2012-09-19 | | 公開日 | 2012-10-17 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Crystal Structures of Physcomitrella patens AOC1 and AOC2: Insights into the Enzyme Mechanism and Differences in Substrate Specificity.
Plant Physiol., 160, 2012
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4H6B
 | | Structural basis for allene oxide cyclization in moss | | 分子名称: | (9Z)-11-{(2R,3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}undec-9-enoic acid, (9Z)-11-{(2S,3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}undec-9-enoic acid, Allene oxide cyclase, ... | | 著者 | Neumann, P, Ficner, R. | | 登録日 | 2012-09-19 | | 公開日 | 2012-10-17 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | | 主引用文献 | Crystal Structures of Physcomitrella patens AOC1 and AOC2: Insights into the Enzyme Mechanism and Differences in Substrate Specificity.
Plant Physiol., 160, 2012
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5DGM
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4Z1V
 | | Structure of Factor Inhibiting HIF (FIH) in complex with Fe, NO, and NOG | | 分子名称: | DI(HYDROXYETHYL)ETHER, FE (III) ION, Hypoxia-inducible factor 1-alpha inhibitor, ... | | 著者 | Taabazuing, C.Y, Garman, S.C, Knapp, M.J. | | 登録日 | 2015-03-27 | | 公開日 | 2016-01-13 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Substrate Promotes Productive Gas Binding in the alpha-Ketoglutarate-Dependent Oxygenase FIH.
Biochemistry, 55, 2016
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3ZM0
 | | Catalytic domain of human SHP2 | | 分子名称: | TYROSINE-PROTEIN PHOSPHATASE NON-RECEPTOR TYPE 11 | | 著者 | Bohm, K, Schuetz, A, Roske, Y, Heinemann, U. | | 登録日 | 2013-02-04 | | 公開日 | 2014-04-23 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Selective Inhibitors of the Protein Tyrosine Phosphatase Shp2 Block Cellular Motility and Growth of Cancer Cells in Vitro and in Vivo.
Chemmedchem, 10, 2015
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