8CPI
 
 | | Crystal structure of PPAR gamma (PPARG) in complex with WY-14643 | | 分子名称: | 2-({4-CHLORO-6-[(2,3-DIMETHYLPHENYL)AMINO]PYRIMIDIN-2-YL}SULFANYL)ACETIC ACID, Peroxisome proliferator-activated receptor gamma | | 著者 | Chaikuad, A, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2023-03-02 | | 公開日 | 2023-07-12 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Targeting the Alternative Vitamin E Metabolite Binding Site Enables Noncanonical PPAR gamma Modulation.
J.Am.Chem.Soc., 145, 2023
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8CPJ
 | | Crystal structure of PPAR gamma (PPARG) in an inactive form | | 分子名称: | 1,2-ETHANEDIOL, Peroxisome proliferator-activated receptor gamma | | 著者 | Chaikuad, A, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2023-03-02 | | 公開日 | 2023-07-12 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Targeting the Alternative Vitamin E Metabolite Binding Site Enables Noncanonical PPAR gamma Modulation.
J.Am.Chem.Soc., 145, 2023
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6F8U
 | | Crystal structure of the PDE4D catalytic domain in complex with GEBR-20b | | 分子名称: | 2-[(~{E})-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]methylideneamino]oxy-1-[(2~{R},6~{R})-2,6-dimethylmorpholin-4-yl]ethanone, MAGNESIUM ION, ZINC ION, ... | | 著者 | Prosdocimi, T, Donini, S, Parisini, E. | | 登録日 | 2017-12-13 | | 公開日 | 2018-05-16 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Molecular Bases of PDE4D Inhibition by Memory-Enhancing GEBR Library Compounds.
Biochemistry, 57, 2018
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6P80
 | | Structure of E. coli MS115-1 CdnC + ATP | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, ... | | 著者 | Ye, Q, Azimi, C.S, Corbett, K.D. | | 登録日 | 2019-06-06 | | 公開日 | 2019-12-25 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | HORMA Domain Proteins and a Trip13-like ATPase Regulate Bacterial cGAS-like Enzymes to Mediate Bacteriophage Immunity.
Mol.Cell, 77, 2020
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6P8V
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8PMW
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7A53
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8FV4
 | | EGFR(T790M/V948R) in complex with compound 2 (LN5993) | | 分子名称: | Epidermal growth factor receptor, MAGNESIUM ION, N-{(3P)-3-[(4P)-4-(2-acetamidopyridin-4-yl)-2-(methylsulfanyl)-1H-imidazol-5-yl]phenyl}-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepine-9-carboxamide, ... | | 著者 | Ogboo, B.C, Beyett, T.S, Eck, M.J, Heppner, D.E. | | 登録日 | 2023-01-18 | | 公開日 | 2024-01-17 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Linking ATP and allosteric sites to achieve superadditive binding with bivalent EGFR kinase inhibitors.
Commun Chem, 7, 2024
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8FV3
 | | EGFR(T790M/V948R) in complex with compound 1 (LN4503) | | 分子名称: | Epidermal growth factor receptor, MAGNESIUM ION, N-{(4P)-4-[(4P)-5-{3-[(8-fluoro-11-oxo-5,11-dihydro-10H-dibenzo[b,e][1,4]diazepin-10-yl)methyl]phenyl}-2-(methylsulfanyl)-1H-imidazol-4-yl]pyridin-2-yl}acetamide, ... | | 著者 | Ogboo, B.C, Heppner, D.E. | | 登録日 | 2023-01-18 | | 公開日 | 2024-01-17 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Linking ATP and allosteric sites to achieve superadditive binding with bivalent EGFR kinase inhibitors.
Commun Chem, 7, 2024
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6XL4
 | | EGFR(T790M/V948R) in complex with AZD9291 and DDC4002 | | 分子名称: | 10-benzyl-8-fluoro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one, Epidermal growth factor receptor, MAGNESIUM ION, ... | | 著者 | Heppner, D.E, Beyett, T.S, Eck, M.J. | | 登録日 | 2020-06-28 | | 公開日 | 2021-06-30 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (2.06 Å) | | 主引用文献 | Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors.
Nat Commun, 13, 2022
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6GS4
 | | Crystal structure of peptide transporter DtpA-nanobody in complex with valganciclovir | | 分子名称: | DODECYL-BETA-D-MALTOSIDE, Dipeptide and tripeptide permease A, [(2~{S})-2-[(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)methoxy]-3-oxidanyl-propyl] (2~{S})-2-azanyl-3-methyl-butanoate, ... | | 著者 | Ural-Blimke, Y, Flayhan, A, Quistgaard, E.M, Loew, C. | | 登録日 | 2018-06-13 | | 公開日 | 2019-01-30 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (2.645 Å) | | 主引用文献 | Structure of Prototypic Peptide Transporter DtpA from E. coli in Complex with Valganciclovir Provides Insights into Drug Binding of Human PepT1.
J. Am. Chem. Soc., 141, 2019
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8F3W
 | | Crystal structure of Penicillin Binding Protein 5 (PBP5) PAPAPAP variant penicillin bound form from Enterococcus faecium | | 分子名称: | OPEN FORM - PENICILLIN G, Penicillin binding protein 5, SULFATE ION | | 著者 | Schoenle, M.V, D'Andrea, E.D, Choy, M.S, Peti, W, Page, R. | | 登録日 | 2022-11-10 | | 公開日 | 2023-11-15 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | The Molecular Basis for Resistance of E. faecium PBP5 to beta-lactam antibiotics
To Be Published
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8F3X
 | | Crystal structure of Penicillin Binding Protein 5 (PBP5) Poly-Gly variant apo form from Enterococcus faecium | | 分子名称: | Penicillin binding protein 5, SULFATE ION | | 著者 | Schoenle, M.V, D'Andrea, E.D, Choy, M.S, Peti, W, Page, R. | | 登録日 | 2022-11-10 | | 公開日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (3.4 Å) | | 主引用文献 | The Molecular Basis for Resistance of E. faecium PBP5 to beta-lactam antibiotics
To Be Published
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8F3Y
 | | Crystal structure of Penicillin Binding Protein 5 (PBP5) Poly-Gly variant penicillin bound form from Enterococcus faecium | | 分子名称: | OPEN FORM - PENICILLIN G, Penicillin binding protein 5, SULFATE ION | | 著者 | Schoenle, M.V, D'Andrea, E.D, Choy, M.S, Peti, W, Page, R. | | 登録日 | 2022-11-10 | | 公開日 | 2023-11-15 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.99 Å) | | 主引用文献 | The Molecular Basis for Resistance of E. faecium PBP5 to beta-lactam antibiotics
To Be Published
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8RNE
 | | HLA-E*01:03 in complex with SARS-CoV-2 Nsp13 peptide, VMPLSAPTL | | 分子名称: | Beta-2-microglobulin, HLA class I histocompatibility antigen, E alpha chain variant, ... | | 著者 | Sun, R, Achour, A, Sala, B.M, Sandalova, T. | | 登録日 | 2024-01-09 | | 公開日 | 2024-12-04 | | 最終更新日 | 2025-01-22 | | 実験手法 | X-RAY DIFFRACTION (1.71 Å) | | 主引用文献 | Emerging mutation in SARS-CoV-2 facilitates escape from NK cell recognition and associates with enhanced viral fitness.
Plos Pathog., 20, 2024
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8F3V
 | | Crystal structure of Penicillin Binding Protein 5 (PBP5) PAPAPAP variant apo form from Enterococcus faecium | | 分子名称: | Penicillin binding protein 5, SULFATE ION | | 著者 | Schoenle, M.V, D'Andrea, E.D, Choy, M.S, Peti, W, Page, R. | | 登録日 | 2022-11-10 | | 公開日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | | 主引用文献 | The Molecular Basis for Resistance of E. faecium PBP5 to beta-lactam antibiotics
To Be Published
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8RNF
 | | HLA-E*01:03 in complex with SARS-CoV-2 Omicron Nsp13 peptide, VIPLSAPTL | | 分子名称: | Beta-2-microglobulin, HLA class I histocompatibility antigen, E alpha chain variant, ... | | 著者 | Sun, R, Achour, A, Sala, B.M, Sandalova, T. | | 登録日 | 2024-01-09 | | 公開日 | 2024-12-04 | | 最終更新日 | 2025-01-22 | | 実験手法 | X-RAY DIFFRACTION (1.872 Å) | | 主引用文献 | Emerging mutation in SARS-CoV-2 facilitates escape from NK cell recognition and associates with enhanced viral fitness.
Plos Pathog., 20, 2024
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6X0C
 | | Tryptophan Synthase mutant beta-Q114A in complex with Cesium ion at the metal coordination site and aminoacrylate and benzimidazole at the enzyme beta site | | 分子名称: | 1,2-ETHANEDIOL, 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid, BENZIMIDAZOLE, ... | | 著者 | Hilario, E, Dunn, M.F, Mueller, L.J, Fan, L. | | 登録日 | 2020-05-15 | | 公開日 | 2021-03-10 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | External aldimine form of Tryptophan Synthase mutant beta-Q114A in complex with Cesium ion at the metal coordination site and benzimidazole at the enzyme beta site.
To be Published
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8PMX
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7SN7
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8DO1
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6G4M
 | | Torpedo californica acetylcholinesterase bound to uncharged hybrid reactivator 1 | | 分子名称: | 2-[(~{E})-hydroxyiminomethyl]-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pyridin-3-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | | 著者 | Santoni, G, De la Mora, E, de Souza, J, Silman, I, Sussman, J, Baati, R, Weik, M, Nachon, F. | | 登録日 | 2018-03-28 | | 公開日 | 2018-08-29 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.63 Å) | | 主引用文献 | Structure-Based Optimization of Nonquaternary Reactivators of Acetylcholinesterase Inhibited by Organophosphorus Nerve Agents.
J. Med. Chem., 61, 2018
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6G4O
 | | Non-aged form of Torpedo californica acetylcholinesterase inhibited by tabun analog NEDPA bound to uncharged reactivator 1 | | 分子名称: | 2-[(~{E})-hydroxyiminomethyl]-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pyridin-3-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | | 著者 | Santoni, G, De la Mora, E, de Souza, J, Silman, I, Sussman, J, Baati, R, Weik, M, Nachon, F. | | 登録日 | 2018-03-28 | | 公開日 | 2018-08-29 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.78 Å) | | 主引用文献 | Structure-Based Optimization of Nonquaternary Reactivators of Acetylcholinesterase Inhibited by Organophosphorus Nerve Agents.
J. Med. Chem., 61, 2018
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7AOK
 | | Crystal structure of CI2 mutant L49I | | 分子名称: | SULFATE ION, Subtilisin-chymotrypsin inhibitor-2A | | 著者 | Olsen, J.G, Teilum, K, Hamborg, L, Roche, J.V. | | 登録日 | 2020-10-14 | | 公開日 | 2020-12-09 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | | 主引用文献 | Synergistic stabilization of a double mutant in chymotrypsin inhibitor 2 from a library screen in E. coli.
Commun Biol, 4, 2021
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6ODC
 | | Crystal structure of HDAC8 in complex with compound 30 | | 分子名称: | (2E)-3-[2-(3-cyclopentyl-5,5-dimethyl-2-oxoimidazolidin-1-yl)phenyl]-N-hydroxyprop-2-enamide, 1,2-ETHANEDIOL, Histone deacetylase 8, ... | | 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 (2.8 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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