6QAG
 
 | | ERK2 mini-fragment binding | | Descriptor: | 1~{H}-1,2,3-triazole, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-19 | | Release date: | 2019-03-27 | | Last modified: | 2019-05-22 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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8ILV
 | | Cryo-EM structure of PI3Kalpha in complex with compound 18 | | Descriptor: | N-[(2R)-1-(ethylamino)-1-oxidanylidene-3-[3-(2-quinoxalin-6-ylethynyl)phenyl]propan-2-yl]-2,3-dimethyl-quinoxaline-6-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Zhou, Q, Liu, X, Neri, D, Li, W, Favalli, N, Bassi, G, Yang, S, Yang, D, Vogt, P.K, Wang, M.-W. | | Deposit date: | 2023-03-04 | | Release date: | 2023-09-06 | | Method: | ELECTRON MICROSCOPY (3.19 Å) | | Cite: | Structural insights into the interaction of three Y-shaped ligands with PI3K alpha.
Proc.Natl.Acad.Sci.USA, 120, 2023
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3GBN
 | | Crystal Structure of Fab CR6261 in Complex with the 1918 H1N1 influenza virus hemagglutinin | | Descriptor: | 1,2-ETHANEDIOL, 2-ETHOXYETHANOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Ekiert, D.C, Elsliger, M.A, Wilson, I.A. | | Deposit date: | 2009-02-20 | | Release date: | 2009-03-10 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Antibody recognition of a highly conserved influenza virus epitope.
Science, 324, 2009
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6XLW
 | | Crystal structure of U2AF65 bound to AdML splice site sequence | | Descriptor: | DI(HYDROXYETHYL)ETHER, DNA/RNA (5'-R(P*UP*UP*(UD)P*UP*U)-D(P*(BRU))-R(P*CP*C)-3'), GLYCEROL, ... | | Authors: | Maji, D, Jenkins, J.L, Kielkopf, C.L. | | Deposit date: | 2020-06-29 | | Release date: | 2020-10-07 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Representative cancer-associated U2AF2 mutations alter RNA interactions and splicing.
J.Biol.Chem., 295, 2020
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6ZY0
 | | Catabolic reductive dehalogenase NpRdhA, N-terminally tagged, K488Q variant | | Descriptor: | CHLORIDE ION, COBALAMIN, IRON/SULFUR CLUSTER, ... | | Authors: | Leys, D, Halliwell, T. | | Deposit date: | 2020-07-30 | | Release date: | 2020-09-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Catabolic Reductive Dehalogenase Substrate Complex Structures Underpin Rational Repurposing of Substrate Scope.
Microorganisms, 8, 2020
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4WJ8
 | | Human Pyruvate Kinase M2 Mutant C424A | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Mitchell, T, Yuan, M, McNae, I, Morgan, H, Walkinshaw, M.D. | | Deposit date: | 2014-09-29 | | Release date: | 2015-09-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.87 Å) | | Cite: | Human Pyruvate Kinase M2 Mutant C424A
To Be Published
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8PO5
 | | Lactobacillus plantarum LpdD | | Descriptor: | MANGANESE (II) ION, Protein LpdD | | Authors: | Gahloth, D, Leys, D. | | Deposit date: | 2023-07-03 | | Release date: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Gallate decarboxylase subunit D, LpdD
To Be Published
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6XNP
 | | Crystal Structure of Human STING CTD complex with SR-717 | | Descriptor: | 1,2-ETHANEDIOL, 4,5-difluoro-2-{[6-(1H-imidazol-1-yl)pyridazine-3-carbonyl]amino}benzoic acid, GLYCEROL, ... | | Authors: | Chin, E.N, Yu, C, Wolan, D.W, Petrassi, H.M, Lairson, L.L. | | Deposit date: | 2020-07-03 | | Release date: | 2020-08-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Antitumor activity of a systemic STING-activating non-nucleotide cGAMP mimetic.
Science, 369, 2020
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6QA4
 | | ERK2 mini-fragment binding | | Descriptor: | 1~{H}-pyridin-2-one, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-18 | | Release date: | 2019-06-26 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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8UPF
 | | Cryo-EM structure of the human nucleosome core particle in complex with RNF168-UbcH5c | | Descriptor: | DNA (147-MER), E3 ubiquitin-protein ligase RNF168, Histone H2A type 1-B/E, ... | | Authors: | Hu, Q, Botuyan, M.V, Zhao, D, Cui, G, Mer, G. | | Deposit date: | 2023-10-22 | | Release date: | 2024-01-17 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Mechanisms of RNF168 nucleosome recognition and ubiquitylation.
Mol.Cell, 84, 2024
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6XVC
 | | CRYSTAL STRUCTURE OF BRD4-BD1 WITH COMPOUND 1 | | Descriptor: | (4~{R})-4-[(1~{R})-1-[7-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | Authors: | Bader, G, Kessler, D, Wolkerstorfer, B. | | Deposit date: | 2020-01-21 | | Release date: | 2020-07-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.098 Å) | | Cite: | PI by NMR: Probing CH-pi Interactions in Protein-Ligand Complexes by NMR Spectroscopy.
Angew.Chem.Int.Ed.Engl., 59, 2020
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6GQO
 | | Crystal structure of human KDR (VEGFR2) kinase domain in complex with AZD3229-analogue (compound 18) | | Descriptor: | 2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-methoxy-phenyl]-~{N}-(1-propan-2-ylpyrazol-4-yl)ethanamide, Vascular endothelial growth factor receptor 2 | | Authors: | Ogg, D.J, Schimpl, M, Hardy, C.J, Overman, R.C, Packer, M.J, Kettle, J.G, Anjum, R, Barry, E, Bhavsar, D, Brown, C, Campbell, A, Goldberg, K, Grondine, M, Guichard, S, Hunt, T, Jones, O, Li, X, Moleva, O, Pearson, S, Shao, W, Smith, A, Smith, J, Stead, D, Stokes, S, Tucker, M, Ye, Y. | | Deposit date: | 2018-06-07 | | Release date: | 2018-09-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Discovery of N-(4-{[5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-[4-(propan-2-yl)-1 H-1,2,3-triazol-1-yl]acetamide (AZD3229), a Potent Pan-KIT Mutant Inhibitor for the Treatment of Gastrointestinal Stromal Tumors.
J. Med. Chem., 61, 2018
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7SHG
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7SCR
 | | Crystal structure of trypanosome brucei hypoxanthine-guanine-xanthine phosphoribzosyltransferase in complex with (4S,7S)-7-hydroxy-4-((guanin-9-yl)methyl)-2,5-dioxaheptan-1,7-diphosphonate | | Descriptor: | ({(2S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-[(2S)-2-hydroxy-2-phosphonoethoxy]propoxy}methyl)phosphonic acid, Hypoxanthine-guanine phosphoribosyltransferase | | Authors: | Guddat, L.W, Keough, D.T. | | Deposit date: | 2021-09-29 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.12068486 Å) | | Cite: | Stereo-Defined Acyclic Nucleoside Phosphonates are Selective and Potent Inhibitors of Parasite 6-Oxopurine Phosphoribosyltransferases.
J.Med.Chem., 65, 2022
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6QBR
 | | structure of the core domaine of Knr4, an intrinsically disordered protein from Saccharomyces cerevisiae - mutant S200D, S203D | | Descriptor: | Cell wall assembly regulator SMI1 | | Authors: | Guillien, M, Batista, M, Francois, J.M, Mourey, L, Maveyraud, L, Zerbib, D. | | Deposit date: | 2018-12-21 | | Release date: | 2020-01-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | structure of the core domaine of Knr4, an intrinsically disordered protein from Saccharomyces cerevisiae - mutant S200D, S203D
To Be Published
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4WME
 | | Crystal structure of catalytically inactive MERS-CoV 3CL Protease (C148A) in spacegroup C2 | | Descriptor: | 1,2-ETHANEDIOL, MERS-CoV 3CL protease | | Authors: | Lountos, G.T, Needle, D, Waugh, D.S. | | Deposit date: | 2014-10-08 | | Release date: | 2015-05-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structures of the Middle East respiratory syndrome coronavirus 3C-like protease reveal insights into substrate specificity.
Acta Crystallogr.,Sect.D, 71, 2015
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7JMC
 | | Sheep Connexin-50 at 2.5 angstroms resolution, Lipid Class 3 | | Descriptor: | 1,2-DIMYRISTOYL-RAC-GLYCERO-3-PHOSPHOCHOLINE, Gap junction alpha-8 protein | | Authors: | Flores, J.A, Haddad, B.G, Dolan, K.D, Myers, J.B, Yoshioka, C.C, Copperman, J, Zuckerman, D.M, Reichow, S.L. | | Deposit date: | 2020-07-31 | | Release date: | 2020-09-09 | | Method: | ELECTRON MICROSCOPY (2.5 Å) | | Cite: | Connexin-46/50 in a dynamic lipid environment resolved by CryoEM at 1.9 angstrom.
Nat Commun, 11, 2020
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8VC8
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7A79
 | | Crystal structure of RXR gamma LBD in complexes with palmitic acid and GRIP-1 peptide | | Descriptor: | Nuclear receptor coactivator 2, PALMITIC ACID, Retinoic acid receptor RXR-gamma | | Authors: | Chaikuad, A, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-08-27 | | Release date: | 2020-10-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Comprehensive Set of Tertiary Complex Structures and Palmitic Acid Binding Provide Molecular Insights into Ligand Design for RXR Isoforms.
Int J Mol Sci, 21, 2020
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8F8N
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7T4M
 | | Structure of dodecameric unphosphorylated Pediculus humanus (Ph) PINK1 D357A mutant | | Descriptor: | Serine/threonine-protein kinase PINK1, putative | | Authors: | Gan, Z.Y, Leis, A, Dewson, G, Glukhova, A, Komander, D. | | Deposit date: | 2021-12-10 | | Release date: | 2022-01-12 | | Last modified: | 2024-02-28 | | Method: | ELECTRON MICROSCOPY (2.48 Å) | | Cite: | Activation mechanism of PINK1.
Nature, 602, 2022
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6Q35
 | | Crystal structure of GES-5 beta-lactamase in complex with boronic inhibitor cpd 3 | | Descriptor: | 1,2-ETHANEDIOL, Beta-lactamase, DIMETHYL SULFOXIDE, ... | | Authors: | Maso, L, Quotadamo, A, Bellio, P, Montanari, M, Venturelli, A, Celenza, G, Costi, M.P, Tondi, D, Cendron, L. | | Deposit date: | 2018-12-03 | | Release date: | 2019-04-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | X-ray Crystallography Deciphers the Activity of Broad-Spectrum Boronic Acid beta-Lactamase Inhibitors.
Acs Med.Chem.Lett., 10, 2019
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6QGU
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-1361 | | Descriptor: | 5-(3-(cyclopentyloxy)-4-methoxyphenyl)-2-isopropyl-4,4-dimethyl-2,4-dihydro-3H-pyrazol-3-one, FORMIC ACID, GLYCEROL, ... | | Authors: | Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. | | Deposit date: | 2019-01-13 | | Release date: | 2020-02-05 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-1361
To be published
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6Q3Y
 | | Crystal structure of the first bromodomain of human BRD4 in complex with the inhibitor 16i | | Descriptor: | (7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-(phenylmethyl)-7~{H}-pteridin-6-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | Authors: | Heidenreich, D, Watts, E, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Knapp, S, Hoelder, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-12-04 | | Release date: | 2019-03-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Designing Dual Inhibitors of Anaplastic Lymphoma Kinase (ALK) and Bromodomain-4 (BRD4) by Tuning Kinase Selectivity.
J.Med.Chem., 62, 2019
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6YXE
 | | Structure of the Trim69 RING domain | | Descriptor: | E3 ubiquitin-protein ligase TRIM69, ZINC ION | | Authors: | Keown, J.R, Goldstone, D.C. | | Deposit date: | 2020-05-01 | | Release date: | 2020-10-14 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The RING domain of TRIM69 promotes higher-order assembly.
Acta Crystallogr D Struct Biol, 76, 2020
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