8RDX
 
 | | PGGtase I in complex with probe BAY-6092 | | 分子名称: | (5~{R})-5-(2-methoxyphenyl)-9-[(2~{R})-3,3,3-tris(fluoranyl)-2-methoxy-2-phenyl-propanoyl]-3,9-diazaspiro[5.5]undecan-2-one, CHLORIDE ION, DIPHOSPHATE, ... | | 著者 | Steuber, H. | | 登録日 | 2023-12-08 | | 公開日 | 2024-02-14 | | 最終更新日 | 2024-07-31 | | 実験手法 | X-RAY DIFFRACTION (3.67 Å) | | 主引用文献 | Discovery of YAP1/TAZ pathway inhibitors through phenotypic screening with potent anti-tumor activity via blockade of Rho-GTPase signaling.
Cell Chem Biol, 31, 2024
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8RDZ
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8RE0
 | | Soluble glucose dehydrogenase from acinetobacter calcoaceticus - double mutant pH8 | | 分子名称: | 3-(3,5-dicarboxy-1~{H}-pyrrol-2-yl)pyridine-2,4,6-tricarboxylic acid, CALCIUM ION, LITHIUM ION, ... | | 著者 | Lublin, V, Chavas, L, Stines-Chaumeil, C, Kauffmann, B, Giraud, M.F, Thompson, A. | | 登録日 | 2023-12-09 | | 公開日 | 2024-05-08 | | 最終更新日 | 2024-06-05 | | 実験手法 | X-RAY DIFFRACTION (1.56 Å) | | 主引用文献 | Does Acinetobacter calcoaceticus glucose dehydrogenase produce self-damaging H2O2?
Biosci.Rep., 44, 2024
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8RF2
 | | Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 1E7 refined against the anomalous diffraction data | | 分子名称: | 1-benzothiophen-5-amine, Host translation inhibitor nsp1 | | 著者 | Ma, S, Damfo, S, Mykhaylyk, V, Kozielski, F. | | 登録日 | 2023-12-12 | | 公開日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (1.44 Å) | | 主引用文献 | High-confidence placement of low-occupancy fragments into electron density using the anomalous signal of sulfur and halogen atoms.
Acta Crystallogr D Struct Biol, 80, 2024
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8RF3
 | | Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 7G3 refined against the anomalous diffraction data | | 分子名称: | 2-(1-benzothiophen-3-yl)ethanoic acid, Host translation inhibitor nsp1 | | 著者 | Ma, S, Damfo, S, Mykhaylyk, V, Kozielski, F. | | 登録日 | 2023-12-12 | | 公開日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (1.23 Å) | | 主引用文献 | High-confidence placement of low-occupancy fragments into electron density using the anomalous signal of sulfur and halogen atoms.
Acta Crystallogr D Struct Biol, 80, 2024
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8RF6
 | | Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 11A7_AL5 refined against the anomalous diffraction data | | 分子名称: | 6-iodanyl-2,3-dihydro-1,3-benzothiazol-2-amine, Host translation inhibitor nsp1 | | 著者 | Ma, S, Damfo, S, Mykhaylyk, V, Kozielski, F. | | 登録日 | 2023-12-12 | | 公開日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (1.08 Å) | | 主引用文献 | High-confidence placement of low-occupancy fragments into electron density using the anomalous signal of sulfur and halogen atoms.
Acta Crystallogr D Struct Biol, 80, 2024
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8RF8
 | | Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 11A7_AL6 refined against the anomalous diffraction data | | 分子名称: | 6-bromanyl-1,3-benzothiazol-2-amine, Host translation inhibitor nsp1 | | 著者 | Ma, S, Damfo, S, Mykhaylyk, V, Kozielski, F. | | 登録日 | 2023-12-12 | | 公開日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (1.12 Å) | | 主引用文献 | High-confidence placement of low-occupancy fragments into electron density using the anomalous signal of sulfur and halogen atoms.
Acta Crystallogr D Struct Biol, 80, 2024
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8RFC
 | | Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 7H2_AL1 refined against the anomalous diffraction data | | 分子名称: | (1~{R})-1-(4-bromophenyl)ethanamine, Host translation inhibitor nsp1 | | 著者 | Ma, S, Damfo, S, Mykhaylyk, V, Kozielski, F. | | 登録日 | 2023-12-12 | | 公開日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | | 主引用文献 | High-confidence placement of low-occupancy fragments into electron density using the anomalous signal of sulfur and halogen atoms.
Acta Crystallogr D Struct Biol, 80, 2024
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8RFD
 | | Crystal structure of N-terminal SARS-CoV-2 nsp1 in complex with fragment hit 7H2_AL2 refined against the anomalous diffraction data | | 分子名称: | (1~{R})-1-(4-iodophenyl)ethanamine, Host translation inhibitor nsp1 | | 著者 | Ma, S, Damfo, S, Mykhaylyk, V, Kozielski, F. | | 登録日 | 2023-12-12 | | 公開日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (1.13 Å) | | 主引用文献 | High-confidence placement of low-occupancy fragments into electron density using the anomalous signal of sulfur and halogen atoms.
Acta Crystallogr D Struct Biol, 80, 2024
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8RFK
 | | Soluble glucose dehydrogenase from acinetobacter calcoaceticus - single mutant pH8 | | 分子名称: | 3-(3,5-dicarboxy-1~{H}-pyrrol-2-yl)pyridine-2,4,6-tricarboxylic acid, CALCIUM ION, Quinoprotein glucose dehydrogenase B | | 著者 | Lublin, V, Chavas, L, Stines-Chaumeil, C, Kauffmann, B, Giraud, M.F, Thompson, A. | | 登録日 | 2023-12-13 | | 公開日 | 2024-05-08 | | 最終更新日 | 2024-06-05 | | 実験手法 | X-RAY DIFFRACTION (1.56 Å) | | 主引用文献 | Does Acinetobacter calcoaceticus glucose dehydrogenase produce self-damaging H2O2?
Biosci.Rep., 44, 2024
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8RG1
 | | Soluble glucose dehydrogenase from acinetobacter calcoaceticus - wild type pH8 | | 分子名称: | 3-(3,5-dicarboxy-1~{H}-pyrrol-2-yl)pyridine-2,4,6-tricarboxylic acid, CALCIUM ION, LITHIUM ION, ... | | 著者 | Lublin, V, Chavas, L, Stines-Chaumeil, C, Kauffmann, B, Giraud, M.F, Thompson, A. | | 登録日 | 2023-12-13 | | 公開日 | 2024-05-08 | | 最終更新日 | 2024-06-05 | | 実験手法 | X-RAY DIFFRACTION (1.19 Å) | | 主引用文献 | Does Acinetobacter calcoaceticus glucose dehydrogenase produce self-damaging H2O2?
Biosci.Rep., 44, 2024
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8RGG
 | | Structure of dynein-2 intermediate chain DYNC2I2 (WDR34) in complex with dynein-2 heavy chain DYNC2H1. | | 分子名称: | Cytoplasmic dynein 2 intermediate chain 1, Cytoplasmic dynein 2 intermediate chain 2, Dynein light chain 1, ... | | 著者 | Mukhopadhyay, A.G, Toropova, K, Daly, L, Wells, J, Vuolo, L, Mladenov, M, Seda, M, Jenkins, D, Stephens, D.J, Roberts, A.J. | | 登録日 | 2023-12-13 | | 公開日 | 2024-03-20 | | 最終更新日 | 2024-04-10 | | 実験手法 | ELECTRON MICROSCOPY (4 Å) | | 主引用文献 | Structure and tethering mechanism of dynein-2 intermediate chains in intraflagellar transport.
Embo J., 43, 2024
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8RH3
 | | Nucleoside 2'deoxyribosyltransferase from Chroococcidiopsis thermalis PCC 7203 WT bound to Gemcitabine | | 分子名称: | (2~{R},3~{R})-4,4-bis(fluoranyl)-2-(hydroxymethyl)oxolan-3-ol, Nucleoside 2-deoxyribosyltransferase | | 著者 | Tang, P, Harding, C.J, Czekster, C.M. | | 登録日 | 2023-12-14 | | 公開日 | 2024-02-21 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | | 主引用文献 | Snapshots of the Reaction Coordinate of a Thermophilic 2'-Deoxyribonucleoside/ribonucleoside Transferase.
Acs Catalysis, 14, 2024
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8RHJ
 | | Yeast 20S proteasome in complex with a macrocyclic oxindole epoxyketone (compound 5) | | 分子名称: | CHLORIDE ION, MAGNESIUM ION, Macrocyclic oxindole epoxyketone, ... | | 著者 | Goetz, M.G, Godwin, K, Price, R, Dorn, R, Merrill-Steskal, G, Hansen, H, Klemmer, W, Produturi, G, Rocha, M, Palmer, M, Molacek, L, Strater, Z, Groll, M. | | 登録日 | 2023-12-15 | | 公開日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (3.05 Å) | | 主引用文献 | Macrocyclic Oxindole Peptide Epoxyketones-A Comparative Study of Macrocyclic Inhibitors of the 20S Proteasome.
Acs Med.Chem.Lett., 15, 2024
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8RHK
 | | Yeast 20S proteasome in complex with a linear oxindole epoxyketone (compound 6) | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, Linear oxindole epoxyketone, ... | | 著者 | Goetz, M.G, Godwin, K, Price, R, Dorn, R, Merrill-Steskal, G, Hansen, H, Klemmer, W, Produturi, G, Rocha, M, Palmer, M, Molacek, L, Strater, Z, Groll, M. | | 登録日 | 2023-12-15 | | 公開日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Macrocyclic Oxindole Peptide Epoxyketones-A Comparative Study of Macrocyclic Inhibitors of the 20S Proteasome.
Acs Med.Chem.Lett., 15, 2024
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8RI2
 | | Crystal structure of NLRP3 in complex with inhibitor NP3-562 | | 分子名称: | 2-[4-chloranyl-9-oxidanylidene-12-(2-oxidanylpropan-2-yl)-5-thia-1,10,11-triazatricyclo[6.4.0.0^{2,6}]dodeca-2(6),3,7,11-tetraen-10-yl]-~{N}-[(3~{R})-1-methylpiperidin-3-yl]ethanamide, ADENOSINE-5'-DIPHOSPHATE, NACHT, ... | | 著者 | Dekker, C. | | 登録日 | 2023-12-18 | | 公開日 | 2024-01-17 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Discovery of Potent, Orally Bioavailable, Tricyclic NLRP3 Inhibitors.
J.Med.Chem., 67, 2024
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8RIJ
 | | Discovery of the first orally bioavailable ADAMTS7 inhibitor BAY-9835 | | 分子名称: | CALCIUM ION, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Schafer, M, Meibom, D, Wasnaire, P, Beyer, K, Broehl, A, Cancho-Grande, Y, Elowe, N, Henninger, K, Johannes, S, Jungmann, N, Krainz, T, Lindner, N, Maassen, S, MacDonald, B, Menshykau, D, Mittendorf, J, Sanchez, G, Stefan, E, Torge, A, Xing, Y, Zubov, D. | | 登録日 | 2023-12-18 | | 公開日 | 2024-02-21 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | | 主引用文献 | BAY-9835: Discovery of the First Orally Bioavailable ADAMTS7 Inhibitor.
J.Med.Chem., 67, 2024
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8RIV
 | | T2R-TTL-1-K08 complex | | 分子名称: | (4-fluoranyl-2-methyl-1~{H}-indol-5-yl) 3,4,5-trimethoxybenzenesulfonate, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | 著者 | Boiarska, Z, Homer, J.A, Steinmetz, M.O, Moses, J.E, Prota, A.E.P. | | 登録日 | 2023-12-19 | | 公開日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (2.78 Å) | | 主引用文献 | Modular synthesis of functional libraries by accelerated SuFEx click chemistry.
Chem Sci, 15, 2024
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8RIW
 | | T2R-TTL-1-L01 complex | | 分子名称: | (2-methyl-1~{H}-indol-5-yl) 3,4,5-trimethoxybenzenesulfonate, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | 著者 | Prota, A.E.P, Boiarska, Z, Homer, J.A, Steinmetz, M.O, Moses, J.E. | | 登録日 | 2023-12-19 | | 公開日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (2.57 Å) | | 主引用文献 | Modular synthesis of functional libraries by accelerated SuFEx click chemistry.
Chem Sci, 15, 2024
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8RIY
 | | Human NUDT5 with ibrutinib derivative | | 分子名称: | 1-(1-methylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine, ADP-sugar pyrophosphatase | | 著者 | Balikci-Akil, E, Elkins, J.M, Huber, K.V.M. | | 登録日 | 2023-12-19 | | 公開日 | 2024-05-01 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.288 Å) | | 主引用文献 | Unexpected Noncovalent Off-Target Activity of Clinical BTK Inhibitors Leads to Discovery of a Dual NUDT5/14 Antagonist.
J.Med.Chem., 67, 2024
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8RJB
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8RJC
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8RJD
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8RJV
 | | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalent inhibitor GUE-3778 (compound 12 in publication) | | 分子名称: | (phenylmethyl) ~{N}-[(2~{S})-1-[[(3-chloranyl-2-fluoranyl-phenyl)methyl-(iminomethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate, 3C-like proteinase nsp5 | | 著者 | Strater, N, Claff, T, Sylvester, K, Mueller, C.E, Guetschow, M, Useini, A. | | 登録日 | 2023-12-21 | | 公開日 | 2024-05-29 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | | 主引用文献 | Macrocyclic Azapeptide Nitriles: Structure-Based Discovery of Potent SARS-CoV-2 Main Protease Inhibitors as Antiviral Drugs.
J.Med.Chem., 67, 2024
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8RJY
 | | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalent inhibitor GUE-3899 (compound 58 in publication) | | 分子名称: | 3C-like proteinase nsp5, ~{N}-[(2~{S})-1-[[(2~{S})-1-[[(4-chlorophenyl)methyl-(iminomethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]thiophene-2-carboxamide | | 著者 | Strater, N, Claff, T, Sylvester, K, Mueller, C.E, Guetschow, M, Useini, A. | | 登録日 | 2023-12-22 | | 公開日 | 2024-05-29 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | | 主引用文献 | Macrocyclic Azapeptide Nitriles: Structure-Based Discovery of Potent SARS-CoV-2 Main Protease Inhibitors as Antiviral Drugs.
J.Med.Chem., 67, 2024
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