9FJ4
 
 | | Structure of ubiquitin bound to coiled coil-UIM form 1 | | 分子名称: | 3-[1-(2-oxidanylideneethyl)-1,2,3-triazol-4-yl]propanal, GLU-GLN-GLU-ILE-GLU-GLU-LEU-GLU-ILE-GLU-ILE-ALA-ILE-LEU-LEU-SER-GLU-ILE-GLU-GLY, LYS-GLN-LYS-ILE-ALA-ALA-LEU-LYS-TYR-LYS-ILE-ALA-ALA-LEU-LYS-GLN-LYS-ILE-GLN, ... | | 著者 | Paredes Vergara, P, Huang, D.T. | | 登録日 | 2024-05-30 | | 公開日 | 2024-09-18 | | 最終更新日 | 2024-10-02 | | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | | 主引用文献 | An engineered ubiquitin binding coiled coil peptide.
Chem Sci, 2024
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9FKX
 | | Crystal structure of IL-17A in complex with compound 18 | | 分子名称: | (4~{S})-1-[(~{R})-[2-[(~{S})-[4,4-bis(fluoranyl)cyclohexyl]-[[5-[1,1-bis(fluoranyl)ethyl]-1,3,4-oxadiazol-2-yl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropyl-methyl]-4-(trifluoromethyl)imidazolidin-2-one, Interleukin-17A | | 著者 | Rondeau, J.M, Lehmann, S, Scheufler, C. | | 登録日 | 2024-06-04 | | 公開日 | 2024-10-02 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (2.048 Å) | | 主引用文献 | Discovery and In Vivo Exploration of 1,3,4-Oxadiazole and alpha-Fluoroacrylate Containing IL-17 Inhibitors.
J.Med.Chem., 67, 2024
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9FKY
 | | Discovery of a Series of Covalent, Cell Active Bfl-1 Inhibitors | | 分子名称: | Bcl-2-related protein A1, ~{N}-[4-[(1~{R},3~{R})-3-azanylcyclopentyl]oxyphenyl]-~{N}-[(1~{S})-1-[3-cyano-4-(trifluoromethyl)phenyl]ethyl]propanamide | | 著者 | Hargreaves, D. | | 登録日 | 2024-06-04 | | 公開日 | 2024-10-02 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (1.557 Å) | | 主引用文献 | Structure-Based Optimization of a Series of Covalent, Cell Active Bfl-1 Inhibitors.
J.Med.Chem., 67, 2024
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9FKZ
 | | Discovery of a Series of Covalent, Cell Active Bfl-1 Inhibitors | | 分子名称: | Bcl-2-related protein A1, ~{N}-[4-[(1~{R},3~{R})-3-azanylcyclopentyl]oxyphenyl]-~{N}-[(4-chlorophenyl)methyl]prop-2-enamide | | 著者 | Hargreaves, D. | | 登録日 | 2024-06-04 | | 公開日 | 2024-10-02 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (1.684 Å) | | 主引用文献 | Structure-Based Optimization of a Series of Covalent, Cell Active Bfl-1 Inhibitors.
J.Med.Chem., 67, 2024
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9FL0
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9FL3
 | | Crystal structure of IL-17A in complex with compound 26 | | 分子名称: | (~{E})-~{N}-[(~{S})-[4,4-bis(fluoranyl)cyclohexyl]-[7-[(1~{S})-2-methoxy-1-[(4~{S})-2-oxidanylidene-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-cyclopropyl-2-fluoranyl-prop-2-enamide, Interleukin-17A | | 著者 | Rondeau, J.M, Lehmann, S, Scheufler, C. | | 登録日 | 2024-06-04 | | 公開日 | 2024-10-02 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (2.068 Å) | | 主引用文献 | Discovery and In Vivo Exploration of 1,3,4-Oxadiazole and alpha-Fluoroacrylate Containing IL-17 Inhibitors.
J.Med.Chem., 67, 2024
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9FLB
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9FLC
 | | Crystal structure of haspin (GSG2) in complex with MU1668 | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1-methylpyrazol-3-yl)-3-pyridin-4-yl-thieno[3,2-b]pyridine, GLYCEROL, ... | | 著者 | Chaikuad, A, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2024-06-04 | | 公開日 | 2024-09-11 | | 実験手法 | X-RAY DIFFRACTION (2.18 Å) | | 主引用文献 | Crystal structure of haspin (GSG2) in complex with MU1668
To Be Published
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9FLO
 | | Crystal structure of human Haspin (GSG2) kinase bound to MU2181 | | 分子名称: | NICKEL (II) ION, Serine/threonine-protein kinase haspin, ~{N}-(1,4-dimethylpyrazol-3-yl)-3-(1,2-thiazol-5-yl)thieno[3,2-b]pyridin-5-amine | | 著者 | Kraemer, A, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2024-06-05 | | 公開日 | 2024-09-11 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Crystal structure of human Haspin (GSG2) kinase bound to MU2181
To Be Published
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9FLQ
 | | Crystal structure of human Haspin (GSG2) kinase bound to MU1959 | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, NICKEL (II) ION, ... | | 著者 | Kraemer, A, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2024-06-05 | | 公開日 | 2024-09-11 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Crystal structure of human Haspin (GSG2) kinase bound to MU1959
To Be Published
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9FLT
 | | Crystal structure of human Haspin (GSG2) kinase bound to chemical probe MU1920 | | 分子名称: | NICKEL (II) ION, Serine/threonine-protein kinase haspin, ~{N}-(1,4-dimethylpyrazol-3-yl)-3-pyridin-4-yl-thieno[3,2-b]pyridin-5-amine | | 著者 | Kraemer, A, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2024-06-05 | | 公開日 | 2024-09-11 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Crystal structure of human Haspin (GSG2) kinase bound to chemical probe MU1920
To Be Published
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9FMD
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9FMM
 | | Structure of human ACE2 in complex with a fluorinated small molecule inhibitor | | 分子名称: | (2~{S})-2-[[(2~{S})-3-[3-[(3-chloranyl-5-fluoranyl-phenyl)methyl]imidazol-4-yl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-methyl-pentanoic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Benoit, R.B, Rodrigues, M.J, Wieser, M.M. | | 登録日 | 2024-06-06 | | 公開日 | 2024-07-17 | | 最終更新日 | 2024-08-14 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Development of radiofluorinated MLN-4760 derivatives for PET imaging of the SARS-CoV-2 entry receptor ACE2.
Eur J Nucl Med Mol Imaging, 2024
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9FO2
 | | Coxsackievirus A9 bound with compound 15 (CL278) | | 分子名称: | Capsid protein VP1, Capsid protein VP2, Capsid protein VP3, ... | | 著者 | Plavec, Z, Butcher, S.J, Mitchell, C, Buckner, C. | | 登録日 | 2024-06-11 | | 公開日 | 2024-10-02 | | 実験手法 | ELECTRON MICROSCOPY (2.58 Å) | | 主引用文献 | SAR Analysis of Novel Coxsackie virus A9 Capsid Binders.
J.Med.Chem., 2024
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9FO5
 | | Coxsackievirus A9 bound with compound 19 (CL313) | | 分子名称: | Capsid protein VP1, Capsid protein VP2, Capsid protein VP3, ... | | 著者 | Plavec, Z, Butcher, S.J, Mitchell, C, Buckner, C. | | 登録日 | 2024-06-11 | | 公開日 | 2024-10-02 | | 実験手法 | ELECTRON MICROSCOPY (2.69 Å) | | 主引用文献 | SAR Analysis of Novel Coxsackie virus A9 Capsid Binders.
J.Med.Chem., 2024
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9FOY
 | | Ternary complex of a Mycobacterium tuberculosis DNA gyrase core fusion with DNA and the inhibitor AMK32b | | 分子名称: | (1~{R})-2-[4-[[4-bromanyl-3,5-bis(fluoranyl)phenyl]methylamino]cyclohexyl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol, (1~{S})-2-[4-[[4-bromanyl-3,5-bis(fluoranyl)phenyl]methylamino]cyclohexyl]-1-(6-methoxy-1,5-naphthyridin-4-yl)ethanol, DNA (5'-D(*AP*GP*CP*CP*GP*TP*AP*G)-3'), ... | | 著者 | Kokot, M, Hrast, M, Feng, L, Mitchenall, L.A, Lawson, D.M, Maxwell, A, Minovski, N, Anderluh, M. | | 登録日 | 2024-06-12 | | 公開日 | 2024-08-07 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Unraveling the Mycobacterium tuberculosis DNA gyrase-DNA-NBTI complex
To be published
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9FPZ
 | | Human NatA-MAP2 80S ribosome complex | | 分子名称: | 28S rRNA, 5.8S rRNA (58-MER), 60S ribosomal protein L19, ... | | 著者 | Klein, M.A, Wild, K, Sinning, I. | | 登録日 | 2024-06-14 | | 公開日 | 2024-07-03 | | 最終更新日 | 2024-10-02 | | 実験手法 | ELECTRON MICROSCOPY (2.69 Å) | | 主引用文献 | Multi-protein assemblies orchestrate co-translational enzymatic processing on the human ribosome.
Nat Commun, 15, 2024
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9FQ0
 | | Human NatA-NAC-MAP1 80S ribosome complex | | 分子名称: | 28S rRNA, 5.8S rRNA, 60S ribosomal protein L19, ... | | 著者 | Klein, M.A, Wild, K, Sinning, I. | | 登録日 | 2024-06-14 | | 公開日 | 2024-07-03 | | 最終更新日 | 2024-10-02 | | 実験手法 | ELECTRON MICROSCOPY (4.67 Å) | | 主引用文献 | Multi-protein assemblies orchestrate co-translational enzymatic processing on the human ribosome.
Nat Commun, 15, 2024
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9FQ9
 | | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalently bound inhibitor PSB-21110 (compound 29b in publication) | | 分子名称: | (5-chloranylpyridin-3-yl) 4-ethoxy-2-fluoranyl-benzoate, BROMIDE ION, Non-structural protein 11 | | 著者 | Strater, N, Claff, T, Sylvester, K, Oneto, A, Guetschow, M, Mueller, C.E. | | 登録日 | 2024-06-19 | | 公開日 | 2024-08-28 | | 最終更新日 | 2024-09-25 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | Nonpeptidic Irreversible Inhibitors of SARS-CoV-2 Main Protease with Potent Antiviral Activity.
J.Med.Chem., 67, 2024
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9FQA
 | | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalently bound inhibitor PSB-21101 (compound 30b in publication) | | 分子名称: | (5-chloranylpyridin-3-yl) 2-fluoranyl-4-phenylmethoxy-benzoate, BROMIDE ION, MAGNESIUM ION, ... | | 著者 | Strater, N, Claff, T, Sylvester, K, Oneto, A, Guetschow, M, Mueller, C.E. | | 登録日 | 2024-06-14 | | 公開日 | 2024-08-28 | | 最終更新日 | 2024-09-25 | | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | | 主引用文献 | Nonpeptidic Irreversible Inhibitors of SARS-CoV-2 Main Protease with Potent Antiviral Activity.
J.Med.Chem., 67, 2024
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9FQH
 | | E3 ligase Cbl-b in complex with a triazolone core inhibitor (compound 1) | | 分子名称: | 8-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | | 著者 | Schimpl, M. | | 登録日 | 2024-06-17 | | 公開日 | 2024-07-31 | | 最終更新日 | 2024-09-04 | | 実験手法 | X-RAY DIFFRACTION (1.786 Å) | | 主引用文献 | Accelerated Discovery of Carbamate Cbl-b Inhibitors Using Generative AI Models and Structure-Based Drug Design.
J.Med.Chem., 67, 2024
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9FQI
 | | E3 ligase Cbl-b in complex with a lactam scaffold inhibitor (compound 7) | | 分子名称: | 8-[3-[(4~{R})-4-methyl-2-oxidanylidene-piperidin-4-yl]phenyl]-3-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | | 著者 | Schimpl, M. | | 登録日 | 2024-06-17 | | 公開日 | 2024-07-31 | | 最終更新日 | 2024-09-04 | | 実験手法 | X-RAY DIFFRACTION (1.954 Å) | | 主引用文献 | Accelerated Discovery of Carbamate Cbl-b Inhibitors Using Generative AI Models and Structure-Based Drug Design.
J.Med.Chem., 67, 2024
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9FQJ
 | | E3 ligase Cbl-b in complex with a carbamate scaffold inhibitor (compound 12) | | 分子名称: | 2-cyclopropyl-6-methyl-~{N}-[3-[(6~{S})-6-methyl-2-oxidanylidene-1,3-oxazinan-6-yl]phenyl]pyrimidine-4-carboxamide, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | | 著者 | Schimpl, M. | | 登録日 | 2024-06-17 | | 公開日 | 2024-07-31 | | 最終更新日 | 2024-09-04 | | 実験手法 | X-RAY DIFFRACTION (1.563 Å) | | 主引用文献 | Accelerated Discovery of Carbamate Cbl-b Inhibitors Using Generative AI Models and Structure-Based Drug Design.
J.Med.Chem., 67, 2024
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9FR2
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9FST
 | | Yeast 20S proteasome with human beta1i (1-51) in complex with epoxyketone inhibitor LU-001i | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, MAGNESIUM ION, ... | | 著者 | Maurits, E, Huber, E.M, Dekker, P.M, Wang, X, Heinemeyer, W, Florea, B.I, Groll, M, Overkleeft, H.S. | | 登録日 | 2024-06-21 | | 公開日 | 2024-07-17 | | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | | 主引用文献 | Structure-based design of peptide epoxyketones selectively targeting the three human immunoproteasome active sites
To Be Published
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