9AXC
 
 | | Activated CRAF/MEK heterotetramer from focused refinement of CRAF/MEK/14-3-3 complex | | 分子名称: | Dual specificity mitogen-activated protein kinase kinase 1, GST26/CRAF chimera, N-[3-fluoro-4-({7-[(3-fluoropyridin-2-yl)oxy]-4-methyl-2-oxo-2H-1-benzopyran-3-yl}methyl)pyridin-2-yl]-N'-methylsulfuric diamide | | 著者 | Quade, B, Cohen, S.E, Huang, X. | | 登録日 | 2024-03-06 | | 公開日 | 2024-04-17 | | 最終更新日 | 2024-07-10 | | 実験手法 | ELECTRON MICROSCOPY (4.16 Å) | | 主引用文献 | The Pan-RAF-MEK Nondegrading Molecular Glue NST-628 Is a Potent and Brain-Penetrant Inhibitor of the RAS-MAPK Pathway with Activity across Diverse RAS- and RAF-Driven Cancers.
Cancer Discov, 14, 2024
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6XKU
 | | R. capsulatus cyt bc1 with one FeS protein in b position and one in c position (CIII2 b-c) | | 分子名称: | Cytochrome b, Cytochrome c1, FE2/S2 (INORGANIC) CLUSTER, ... | | 著者 | Steimle, S, Van Eeuwen, T, Ozturk, Y, Kim, H.J, Braitbard, M, Selamoglu, N, Garcia, B.A, Schneidman-Duhovny, D, Murakami, K, Daldal, F. | | 登録日 | 2020-06-27 | | 公開日 | 2020-12-30 | | 最終更新日 | 2024-11-20 | | 実験手法 | ELECTRON MICROSCOPY (4.2 Å) | | 主引用文献 | Cryo-EM structures of engineered active bc 1 -cbb 3 type CIII 2 CIV super-complexes and electronic communication between the complexes.
Nat Commun, 12, 2021
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6WOA
 | | Diphosphoinositol polyphosphate phosphohydrolase 1 (DIPP1/NUDT3) in complex with 2-Diphosphoinositol pentakisphosphate (2-IP7), Mg, and Fluoride ion | | 分子名称: | (1s,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate, CHLORIDE ION, Diphosphoinositol polyphosphate phosphohydrolase 1, ... | | 著者 | Zong, G.N, Wang, H.C, Shears, S.B. | | 登録日 | 2020-04-24 | | 公開日 | 2021-03-03 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | New structural insights reveal an expanded reaction cycle for inositol pyrophosphate hydrolysis by human DIPP1.
Faseb J., 35, 2021
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9R79
 | | Imine Reductase IR91 from Kribbella flavida with NADP+ and 5-methoxy-2-tetralone | | 分子名称: | 1,2-ETHANEDIOL, 5-methoxy-3,4-dihydro-1~{H}-naphthalen-2-one, 6-phosphogluconate dehydrogenase NAD-binding protein, ... | | 著者 | Srinivas, K, Gilio, A.K, Grogan, G. | | 登録日 | 2025-05-14 | | 公開日 | 2025-11-05 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Structures of "Tyrosine-IRED" IR91 from Kribbella flavida in Complex with a Reductive Amination Substrate and Product.
Chembiochem, 26, 2025
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8UKI
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7UF8
 | | Structure of CtdP in complex with penicimutamide E and NADP+ | | 分子名称: | 1,2-ETHANEDIOL, CtdP, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | 著者 | Rivera, S, Liu, Z, Newmister, S.A, Gao, X, Sherman, D.H. | | 登録日 | 2022-03-22 | | 公開日 | 2023-02-22 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | An NmrA-like enzyme-catalysed redox-mediated Diels-Alder cycloaddition with anti-selectivity.
Nat.Chem., 15, 2023
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6WOB
 | | Diphosphoinositol polyphosphate phosphohydrolase 1 (DIPP1/NUDT3) in complex with 4-diphosphoinositol pentakisphosphate (4-IP7), Mg, and Fluoride ion | | 分子名称: | (1S,2R,3S,4S,5S,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate, CHLORIDE ION, Diphosphoinositol polyphosphate phosphohydrolase 1, ... | | 著者 | Zong, G.N, Wang, H.C, Shears, B.S. | | 登録日 | 2020-04-24 | | 公開日 | 2021-03-03 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | New structural insights reveal an expanded reaction cycle for inositol pyrophosphate hydrolysis by human DIPP1.
Faseb J., 35, 2021
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5YR9
 | | Crystal Structure of Cypovirus Polyhedra R13A/E73C/Y83C Mutant | | 分子名称: | 1,2-ETHANEDIOL, Polyhedrin | | 著者 | Negishi, H, Abe, S, Yamashita, K, Hirata, K, Niwase, K, Boudes, M, Coulibaly, F, Mori, H, Ueno, T. | | 登録日 | 2017-11-08 | | 公開日 | 2018-02-21 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Supramolecular protein cages constructed from a crystalline protein matrix
Chem. Commun. (Camb.), 54, 2018
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6WDU
 | | The external aldimine form of the Salmonella thypi wild-type tryptophan synthase in open conformation showing multiple side chain conformations for the residue beta Q114 and sodium ion at the metal coordination site. One of the beta-Q114 rotamer conformations allows a hydrogen bond to form with the PLP oxygen at the position 3 in the ring. | | 分子名称: | (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine, 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Hilario, E, Fan, L, Dunn, M.F, Mueller, L.J. | | 登録日 | 2020-04-01 | | 公開日 | 2021-03-10 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | The external aldimine form of the Salmonella thypi wild-type tryptophan synthase in open conformation showing multiple side chain conformations for the residue beta Q114 and sodium ion at the metal coordination site. One of the beta-Q114 rotamer conformations allows a hydrogen bond to form with the PLP oxygen at the position 3 in the ring.
To be Published
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7RPK
 | | Cryo-EM structure of murine Dispatched in complex with Sonic hedgehog | | 分子名称: | (2S)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(hexanoyloxy)propyl hexanoate, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | 著者 | Asarnow, D, Wang, Q, Ding, K, Cheng, Y, Beachy, P.A. | | 登録日 | 2021-08-03 | | 公開日 | 2021-10-27 | | 最終更新日 | 2024-11-13 | | 実験手法 | ELECTRON MICROSCOPY (2.7 Å) | | 主引用文献 | Dispatched uses Na + flux to power release of lipid-modified Hedgehog.
Nature, 599, 2021
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8HXN
 | | Crystal structure of B2 Sfh-I MBL in complex with 2-amino-5-(4-(but-3-en-1-yloxy)benzyl)thiazole-4-carboxylic acid | | 分子名称: | 2-azanyl-5-[(4-but-3-enoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid, Beta-lactamase, ETHANOL, ... | | 著者 | Yan, Y.-H, Zhu, K.-R, Li, G.-B. | | 登録日 | 2023-01-05 | | 公開日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | | 主引用文献 | Discovery of 2-Aminothiazole-4-carboxylic Acids as Broad-Spectrum Metallo-beta-lactamase Inhibitors by Mimicking Carbapenem Hydrolysate Binding.
J.Med.Chem., 66, 2023
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6WE2
 | | Human PARP14 (ARTD8), catalytic fragment in complex with RBN012759 | | 分子名称: | 1,2-ETHANEDIOL, 7-(cyclopropylmethoxy)-5-fluoro-2-{[(trans-4-hydroxycyclohexyl)sulfanyl]methyl}quinazolin-4(3H)-one, Isoform 1 of Protein mono-ADP-ribosyltransferase PARP14 | | 著者 | Swinger, K.K, Schenkel, L.B, Kuntz, K.W. | | 登録日 | 2020-04-01 | | 公開日 | 2021-03-24 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (2.66 Å) | | 主引用文献 | A potent and selective PARP14 inhibitor decreases protumor macrophage gene expression and elicits inflammatory responses in tumor explants.
Cell Chem Biol, 28, 2021
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8XE9
 | | XBB.1.5 RBD in complex with BD55-1205 | | 分子名称: | BD55-1205 heavy chain, BD55-1205 light chain, Spike protein S2' | | 著者 | Feng, L.L. | | 登録日 | 2023-12-11 | | 公開日 | 2024-03-06 | | 最終更新日 | 2025-06-18 | | 実験手法 | ELECTRON MICROSCOPY (3.3 Å) | | 主引用文献 | XBB.1.5 RBD in complex with BD55-1205
To Be Published
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8RUD
 | | Crystal structure of Rhizobium etli L-asparaginase ReAV K138A mutant | | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, GLYCEROL, ... | | 著者 | Pokrywka, K, Grzechowiak, M, Sliwiak, J, Worsztynowicz, P, Loch, J.I, Ruszkowski, M, Gilski, M, Jaskolski, M. | | 登録日 | 2024-01-30 | | 公開日 | 2024-04-17 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Probing the active site of Class 3 L-asparaginase by mutagenesis. I. Tinkering with the zinc coordination site of ReAV.
Front Chem, 12, 2024
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9B5U
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4RVO
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5MAI
 | | Crystal structure of MELK in complex with an inhibitor | | 分子名称: | 3-[(3~{Z})-3-[[[4-[(dimethylamino)methyl]phenyl]amino]-phenyl-methylidene]-2-oxidanylidene-1~{H}-indol-6-yl]-~{N}-ethyl-prop-2-ynamide, DIMETHYL SULFOXIDE, Maternal embryonic leucine zipper kinase | | 著者 | Canevari, G, Re Depaolini, S, Casale, E, Felder, E, Kuster, B, Heinzlmeir, S. | | 登録日 | 2016-11-03 | | 公開日 | 2017-12-06 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | The target landscape of clinical kinase drugs.
Science, 358, 2017
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6X85
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9B5K
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8XLQ
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8A66
 | | Crystal structure of MST2 in complex with XMU-MP-1 | | 分子名称: | 4-[(5,10-dimethyl-6-oxo-6,10-dihydro-5H-pyrimido[5,4-b]thieno[3,2-e][1,4]diazepin-2-yl)amino]benzenesulfonamide, SODIUM ION, Serine/threonine-protein kinase 3 36kDa subunit | | 著者 | Nawrotek, A, Vuillard, L, Miallau, L, Weber, C. | | 登録日 | 2022-06-16 | | 公開日 | 2022-07-20 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.901 Å) | | 主引用文献 | Crystal structure of the Kelch domain of human Keap1in complex with ligand S217879
To Be Published
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6U81
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8FE5
 | | Structure of J-PKAc chimera complexed with Aplithianine B | | 分子名称: | 6-[(6P)-6-(1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-7,9-dihydro-8H-purin-8-one, DnaJ homolog subfamily B member 1,cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | | 著者 | Du, L, Wilson, B.A.P, Li, N, Martinez Fiesco, J.A, Dalilian, M, Wang, D, Smith, E.A, Wamiru, A, Goncharova, E.I, Zhang, P, O'Keefe, B.R. | | 登録日 | 2022-12-05 | | 公開日 | 2023-10-18 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (2.51 Å) | | 主引用文献 | Discovery and Synthesis of a Naturally Derived Protein Kinase Inhibitor that Selectively Inhibits Distinct Classes of Serine/Threonine Kinases.
J.Nat.Prod., 86, 2023
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6ZB3
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH GSK620 | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, PENTAETHYLENE GLYCOL, ... | | 著者 | Chung, C. | | 登録日 | 2020-06-06 | | 公開日 | 2020-08-05 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.419 Å) | | 主引用文献 | The Optimization of a Novel, Weak Bromo and Extra Terminal Domain (BET) Bromodomain Fragment Ligand to a Potent and Selective Second Bromodomain (BD2) Inhibitor.
J.Med.Chem., 63, 2020
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8XI7
 | | The Crystal Structure of UCHL1 from Biortus. | | 分子名称: | 1,2-ETHANEDIOL, SULFATE ION, Ubiquitin carboxyl-terminal hydrolase isozyme L1 | | 著者 | Wang, F, Cheng, W, Yuan, Z, Qi, J, Shen, Z. | | 登録日 | 2023-12-19 | | 公開日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | The Crystal Structure of UCHL1 from Biortus.
To Be Published
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