5NIQ
 
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6GHC
 | | Modification dependent EcoKMcrA restriction endonuclease | | 分子名称: | 5-methylcytosine-specific restriction enzyme A, ZINC ION | | 著者 | Czapinska, H, Kowalska, M, Zagorskaite, E, Manakova, E, Xu, S, Siksnys, V, Sasnauskas, G, Bochtler, M. | | 登録日 | 2018-05-07 | | 公開日 | 2018-08-08 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | | 主引用文献 | Activity and structure of EcoKMcrA.
Nucleic Acids Res., 46, 2018
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8E1A
 | | Structure-based study to overcome cross-reactivity of novel androgen receptor inhibitors | | 分子名称: | 1,2-ETHANEDIOL, 4-[4-(3-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]morpholine, Androgen receptor | | 著者 | Lallous, N, Li, H, Radaeva, M, Dalal, K, Leblanc, E, Ban, F, Ciesielski, F, Chow, B, Morin, M, Singh, K, Rennie, P.S, Cherkasov, A. | | 登録日 | 2022-08-10 | | 公開日 | 2022-09-14 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | Structure-Based Study to Overcome Cross-Reactivity of Novel Androgen Receptor Inhibitors.
Cells, 11, 2022
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7Q1G
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7MPB
 | | SARS Coronavirus-2 Main Protease 3CL-pro binding Ascorbate | | 分子名称: | 3C-like proteinase, ASCORBIC ACID, TRIFLUOROETHANOL | | 著者 | Pandey, S, Malla, T.N, Stojkovic, E.A, Schmidt, M. | | 登録日 | 2021-05-04 | | 公開日 | 2021-05-12 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Vitamin C inhibits SARS coronavirus-2 main protease essential for viral replication
Biorxiv, 2021
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6DDJ
 | | Crystal Structure of the human BRD2 BD2 bromodimain in complex with a Tetrahydroquinoline analogue | | 分子名称: | 1,2-ETHANEDIOL, 4-{[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrazol-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]amino}benzonitrile, Bromodomain-containing protein 2 | | 著者 | White, S.W, Yun, M. | | 登録日 | 2018-05-10 | | 公開日 | 2019-11-13 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.05 Å) | | 主引用文献 | Bromodomain-Selective BET Inhibitors Are Potent Antitumor Agents against MYC-Driven Pediatric Cancer.
Cancer Res., 80, 2020
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6GGL
 | | Crystal structure of CotB2 variant F107A | | 分子名称: | CHLORIDE ION, Cyclooctat-9-en-7-ol synthase, MAGNESIUM ION | | 著者 | Driller, R, Janke, S, Fuchs, M, Warner, E, Mhashal, A.R, Major, D.T, Christmann, M, Brueck, T, Loll, B. | | 登録日 | 2018-05-03 | | 公開日 | 2018-10-10 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Towards a comprehensive understanding of the structural dynamics of a bacterial diterpene synthase during catalysis.
Nat Commun, 9, 2018
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5I05
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5CS7
 | | The crystal structure of wt beta2-microglobulin at room temperature | | 分子名称: | Beta-2-microglobulin | | 著者 | de Rosa, M, Mota, C.S, de Sanctis, D, Bolognesi, M, Ricagno, S. | | 登録日 | 2015-07-23 | | 公開日 | 2016-08-10 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Conformational dynamics in crystals reveal the molecular bases for D76N beta-2 microglobulin aggregation propensity.
Nat Commun, 9, 2018
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5VKG
 | | Solution-state NMR structural ensemble of human Tsg101 UEV in complex with tenatoprazole | | 分子名称: | 4-methoxy-1-(5-methoxy-3H-imidazo[4,5-b]pyridin-2-yl)-3,5-dimethyl-2-(sulfanylmethyl)pyridin-1-ium, Tumor susceptibility gene 101 protein | | 著者 | Strickland, M, Ehrlich, L.S, Watanabe, S, Khan, M, Strub, M.-P, Luan, C.H, Powell, M.D, Leis, J, Tjandra, N, Carter, C. | | 登録日 | 2017-04-21 | | 公開日 | 2017-11-15 | | 最終更新日 | 2024-10-30 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Tsg101 chaperone function revealed by HIV-1 assembly inhibitors.
Nat Commun, 8, 2017
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5L3J
 | | ESCHERICHIA COLI DNA GYRASE B IN COMPLEX WITH BENZOTHIAZOLE-BASED INHIBITOR | | 分子名称: | 2-[[2-[[4,5-bis(bromanyl)-1~{H}-pyrrol-2-yl]carbonylamino]-1,3-benzothiazol-6-yl]amino]-2-oxidanylidene-ethanoic acid, DNA gyrase subunit B, IODIDE ION | | 著者 | Gjorgjieva, M, Tomasic, T, Barancokova, M, Katsamakas, S, Ilas, J, Montalvao, S, Tammella, P, Peterlin Masic, L, Kikelj, D. | | 登録日 | 2016-05-23 | | 公開日 | 2016-08-31 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.83 Å) | | 主引用文献 | Discovery of Benzothiazole Scaffold-Based DNA Gyrase B Inhibitors.
J.Med.Chem., 59, 2016
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5KXJ
 | | Crystal Structure of L-Aspartate Oxidase from Salmonella typhimurium in the Complex with Substrate L-Aspartate | | 分子名称: | 1,2-ETHANEDIOL, ASPARTIC ACID, GLYCEROL, ... | | 著者 | Kim, Y, Osipiuk, J, Mulligan, R, Makowska-Grzyska, M, Maltseva, N, Shatsman, S, Gu, M, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | 登録日 | 2016-07-20 | | 公開日 | 2016-08-03 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | | 主引用文献 | Crystal Structure of L-Aspartate Oxidase from Salmonella typhimurium in the Complex with Substrate L-Aspartate
To Be Published
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5OBR
 | | Aurora A kinase in complex with 2-(3-chloro-5-fluorophenyl)quinoline-4-carboxylic acid and JNJ-7706621 | | 分子名称: | 2-(3-chloranyl-5-fluoranyl-phenyl)quinoline-4-carboxylic acid, 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide, Aurora kinase A, ... | | 著者 | Rossmann, M, Janecek, M, Hyvonen, M. | | 登録日 | 2017-06-29 | | 公開日 | 2017-08-09 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.62 Å) | | 主引用文献 | Computationally-guided optimization of small-molecule inhibitors of the Aurora A kinase-TPX2 protein-protein interaction.
Chem. Commun. (Camb.), 53, 2017
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6GNQ
 | | Monoclinic crystalline form of human insulin, complexed with meta-cresol | | 分子名称: | 1,2-ETHANEDIOL, Insulin, M-CRESOL, ... | | 著者 | Margiolaki, I, Karavassili, F, Valmas, A, Dimarogona, M, Giannopoulou, A.E, Fili, S, Schluckebier, G, Norrman, M, Beckers, D, Fitch, A.N. | | 登録日 | 2018-05-31 | | 公開日 | 2019-06-12 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Monoclinic crystalline form of human insulin, complexed with meta-cresol
To Be Published
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2RB4
 | | Crystal structure of the Helicase domain of human DDX25 RNA helicase | | 分子名称: | ATP-dependent RNA helicase DDX25, CHLORIDE ION, SULFATE ION, ... | | 著者 | Lehtio, L, Hogbom, M, Uppenberg, J, Arrowsmith, C.H, Berglund, H, Edwards, A.M, Ehn, M, Flodin, S, Flores, A, Graslund, S, Hallberg, B.M, Hammarstrom, M, Kotenyova, T, Nilsson-Ehle, P, Nordlund, P, Nyman, T, Ogg, D, Persson, C, Sagemark, J, Stenmark, P, Sundstrom, M, Thorsell, A.G, Van den Berg, S, Weigelt, J, Holmberg-Schiavone, L, Structural Genomics Consortium (SGC) | | 登録日 | 2007-09-18 | | 公開日 | 2007-10-02 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Comparative Structural Analysis of Human DEAD-Box RNA Helicases.
Plos One, 5, 2010
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6TP4
 | | Crystal structure of the Orexin-1 receptor in complex with ACT-462206 | | 分子名称: | (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate, (2~{S})-~{N}-(3,5-dimethylphenyl)-1-(4-methoxyphenyl)sulfonyl-pyrrolidine-2-carboxamide, Orexin receptor type 1, ... | | 著者 | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | | 登録日 | 2019-12-12 | | 公開日 | 2020-01-01 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (3.011 Å) | | 主引用文献 | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
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6GKK
 | | Translation initiation factor 4E in complex with beta-phosphorothioate trinucleotide mRNA 5' cap diastereomer 1 (m7GppSpApG D1) | | 分子名称: | Eukaryotic translation initiation factor 4E, GLYCEROL, [(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl [phosphonooxy(sulfanyl)phosphoryl] hydrogen phosphate | | 著者 | Warminski, M, Nowak, E, Kowalska, J, Jemielity, J, Nowotny, M. | | 登録日 | 2018-05-21 | | 公開日 | 2019-06-19 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.858 Å) | | 主引用文献 | Translation initiation factor 4E in complex with beta-phosphorothioate trinucleotide mRNA 5' cap diastereomer 1 (m7GppSpApG D1)
To Be Published
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6TPG
 | | Crystal structure of the Orexin-2 receptor in complex with EMPA at 2.74 A resolution | | 分子名称: | N-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonyl-amino]-N-(pyridin-3-ylmethyl)ethanamide, OLEIC ACID, Orexin receptor type 2,GlgA glycogen synthase,Hypocretin receptor-2, ... | | 著者 | Rappas, M, Ali, A, Bennett, K.A, Brown, J.D, Bucknell, S.J, Congreve, M, Cooke, R.M, Cseke, G, de Graaf, C, Dore, A.S, Errey, J.C, Jazayeri, A, Marshall, F.H, Mason, J.S, Mould, R, Patel, J.C, Tehan, B.G, Weir, M, Christopher, J.A. | | 登録日 | 2019-12-13 | | 公開日 | 2020-01-01 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.741 Å) | | 主引用文献 | Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
J.Med.Chem., 63, 2020
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5L0A
 | | Human muscle fructose-1,6-bisphosphatase E69Q mutant in active R-state in complex with fructose-1,6-bisphosphate | | 分子名称: | 1,6-di-O-phosphono-beta-D-fructofuranose, Fructose-1,6-bisphosphatase isozyme 2 | | 著者 | Barciszewski, J, Wisniewski, J, Kolodziejczyk, R, Dzugaj, A, Jaskolski, M, Rakus, D. | | 登録日 | 2016-07-27 | | 公開日 | 2017-08-16 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.302 Å) | | 主引用文献 | Structural studies of human muscle FBPase
To Be Published
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5L6O
 | | EphB3 kinase domain covalently bound to an irreversible inhibitor (compound 3) | | 分子名称: | 1,4-DIETHYLENE DIOXIDE, 1-(4-phenylazanylquinazolin-7-yl)ethanone, Ephrin type-B receptor 3 | | 著者 | Schimpl, M, Overman, R, Kung, A, Chen, Y.-C, Ni, F, Zhu, J, Turner, M, Molina, H, Zhang, C. | | 登録日 | 2016-05-30 | | 公開日 | 2016-08-10 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | | 主引用文献 | Development of Specific, Irreversible Inhibitors for a Receptor Tyrosine Kinase EphB3.
J.Am.Chem.Soc., 138, 2016
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5OGI
 | | Complex of a binding protein and human adenovirus C 5 hexon | | 分子名称: | 1,2-ETHANEDIOL, 1,4-DIETHYLENE DIOXIDE, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | 著者 | Schmid, M, Ernst, P, Honegger, A, Suomalainen, M, Zimmermann, M, Braun, L, Stauffer, S, Thom, C, Dreier, B, Eibauer, M, Kipar, A, Vogel, V, Greber, U.F, Medalia, O, Plueckthun, A. | | 登録日 | 2017-07-13 | | 公開日 | 2018-02-07 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Adenoviral vector with shield and adapter increases tumor specificity and escapes liver and immune control.
Nat Commun, 9, 2018
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6BNS
 | | STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND TETHERED WITH SRC co-activator peptide and Compound 25a AKA BICYCLIC HEXAFLUOROISOPROPYL 2 ALCOHOL SULFONAMIDES | | 分子名称: | 2-[(2S)-4-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-(2-hydroxy-2-methylpropyl)acetamide, Nuclear receptor subfamily 1 group I member 2,Nuclear receptor coactivator 1 Chimera | | 著者 | DHAR, T.G, GONG, H, WEINSTEIN, D.S, LU, Z, DUAN, J.J.W, STACHURA, S, HAQUE, L, KARMAKAR, A, HEMAGIRI, H, RAUT, D.K, GUPTA, A.K, KHAN, J.A, SACK, J.S, CAMAC, D.M, PUDZIANOWSKI, A.A, WU, D.R, YARDE, M, SHEN, D.R, BOROWSKI, V, XIE, J.H, SUN, H, ARIENZO, C.D, DABROS, M, GALELLA, M.A, WANG, F, WEIGELT, C.A, ZHAO, Q, FOSTER, W, SOMERVILLE, J.E, SALTER-CID, L.M, BARRISH, J.C, CARTER, P.H. | | 登録日 | 2017-11-17 | | 公開日 | 2017-12-20 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.56 Å) | | 主引用文献 | Identification of bicyclic hexafluoroisopropyl alcohol sulfonamides as retinoic acid receptor-related orphan receptor gamma (ROR gamma /RORc) inverse agonists. Employing structure-based drug design to improve pregnane X receptor (PXR) selectivity.
Bioorg. Med. Chem. Lett., 28, 2018
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6GVF
 | | Crystal structure of PI3K alpha in complex with 3-(2-Amino-benzooxazol-5-yl)-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylamine | | 分子名称: | 5-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | 著者 | Ouvry, G, Aurelly, M, Bonnary, L, Borde, E, Bouix-Peter, C, Chantalat, L, Clary, L, Defoin-Platel, C, Deret, S, Forissier, M, Harris, C.S, Isabet, T, Lamy, L, Luzy, A.P, Pascau, J, Soulet, C, Taddei, A, Taquet, N, Tomas, L, Thoreau, E, Varvier, E, Vial, E, Hennequin, L.F. | | 登録日 | 2018-06-21 | | 公開日 | 2019-10-02 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Impact of Minor Structural Modifications on Properties of a Series of mTOR Inhibitors.
Acs Med.Chem.Lett., 10, 2019
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6W7B
 | | K2P2.1 (TREK-1), 0 mM K+ | | 分子名称: | CADMIUM ION, DECANE, DODECANE, ... | | 著者 | Lolicato, M, Minor, D.L. | | 登録日 | 2020-03-19 | | 公開日 | 2021-01-27 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (3.88 Å) | | 主引用文献 | K 2P channel C-type gating involves asymmetric selectivity filter order-disorder transitions.
Sci Adv, 6, 2020
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6W84
 | | K2P2.1 (TREK-1), 200 mM K+ | | 分子名称: | CADMIUM ION, DODECANE, N-OCTANE, ... | | 著者 | Lolicato, M, Minor, D.L. | | 登録日 | 2020-03-20 | | 公開日 | 2021-01-27 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (3.7 Å) | | 主引用文献 | K 2P channel C-type gating involves asymmetric selectivity filter order-disorder transitions.
Sci Adv, 6, 2020
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