7G83
| ARHGEF2 PanDDA analysis group deposition -- ARHGEF2 and RhoA in complex with Z108545814 | Descriptor: | 3-propanamido-1-benzofuran-2-carboxamide, DIMETHYL SULFOXIDE, FORMIC ACID, ... | Authors: | Bradshaw, W.J, Katis, V.L, Bountra, C, von Delft, F, Brennan, P.E. | Deposit date: | 2023-06-22 | Release date: | 2023-07-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | ARHGEF2 PanDDA analysis group deposition To Be Published
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2FCX
| HIV-1 DIS kissing-loop in complex with neamine | Descriptor: | (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside, CHLORIDE ION, HIV-1 DIS RNA, ... | Authors: | Ennifar, E, Paillart, J.C, Marquet, R, Dumas, P. | Deposit date: | 2005-12-13 | Release date: | 2006-05-16 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Targeting the dimerization initiation site of HIV-1 RNA with aminoglycosides: from crystal to cell. Nucleic Acids Res., 34, 2006
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8JHU
| Legionella effector protein SidI | Descriptor: | Legionella pneumophila effector protein SidI | Authors: | Wang, L, Subramanian, A, Mukherjee, S, Walter, P. | Deposit date: | 2023-05-25 | Release date: | 2023-08-30 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | A Legionella toxin exhibits tRNA mimicry and glycosyl transferase activity to target the translation machinery and trigger a ribotoxic stress response. Nat.Cell Biol., 25, 2023
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7XPE
| Cryo-EM structure of the T=4 lake sinai virus 2 virus-like capsid at pH 8.5 | Descriptor: | Capsid protein alpha | Authors: | Chen, N.C, Wang, C.H, Chen, C.J, Yoshimura, M, Guan, H.H, Chuankhayan, P, Lin, C.C. | Deposit date: | 2022-05-04 | Release date: | 2023-02-08 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (3.32 Å) | Cite: | Structures of honeybee-infecting Lake Sinai virus reveal domain functions and capsid assembly with dynamic motions. Nat Commun, 14, 2023
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7G8Y
| ARHGEF2 PanDDA analysis group deposition -- ARHGEF2 and RhoA in complex with Z1449748885 | Descriptor: | DIMETHYL SULFOXIDE, FORMIC ACID, N-(4-methoxyphenyl)glycinamide, ... | Authors: | Bradshaw, W.J, Katis, V.L, Bountra, C, von Delft, F, Brennan, P.E. | Deposit date: | 2023-06-22 | Release date: | 2023-07-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | ARHGEF2 PanDDA analysis group deposition To Be Published
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4CC5
| Fragment-Based Discovery of 6 Azaindazoles As Inhibitors of Bacterial DNA Ligase | Descriptor: | 2-chloranyl-6-(1H-1,2,4-triazol-3-yl)pyrazine, DNA LIGASE, SULFATE ION | Authors: | Howard, S, Amin, N, Benowitz, A.B, Chiarparin, E, Cui, H, Deng, X, Heightman, T.D, Holmes, D.J, Hopkins, A, Huang, J, Jin, Q, Kreatsoulas, C, Martin, A.C.L, Massey, F, McCloskey, L, Mortenson, P.N, Pathuri, P, Tisi, D, Williams, P.A. | Deposit date: | 2013-10-18 | Release date: | 2014-06-18 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Fragment-Based Discovery of 6-Azaindazoles as Inhibitors of Bacterial DNA Ligase. Acs Med.Chem.Lett., 4, 2013
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7XRF
| Crystal structaure of DgpB/C complex | Descriptor: | AP_endonuc_2 domain-containing protein, DgpB, MANGANESE (II) ION | Authors: | Ma, M, He, P. | Deposit date: | 2022-05-10 | Release date: | 2023-02-15 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.137 Å) | Cite: | Structural mechanism of a dual-functional enzyme DgpA/B/C as both a C -glycoside cleaving enzyme and an O - to C -glycoside isomerase. Acta Pharm Sin B, 13, 2023
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7SID
| Human ATM Dimer Bound to Nbs1 | Descriptor: | MAGNESIUM ION, Nibrin, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | Authors: | Warren, C, Pavletich, N.P. | Deposit date: | 2021-10-13 | Release date: | 2022-02-02 | Last modified: | 2024-06-05 | Method: | ELECTRON MICROSCOPY (2.53 Å) | Cite: | Structure of the human ATM kinase and mechanism of Nbs1 binding. Elife, 11, 2022
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7XRE
| Crystal structure of DgpA | Descriptor: | DgpA, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Ma, W, He, P. | Deposit date: | 2022-05-10 | Release date: | 2023-02-15 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.76 Å) | Cite: | Structural mechanism of a dual-functional enzyme DgpA/B/C as both a C -glycoside cleaving enzyme and an O - to C -glycoside isomerase. Acta Pharm Sin B, 13, 2023
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2VGB
| HUMAN ERYTHROCYTE PYRUVATE KINASE | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 2-PHOSPHOGLYCOLIC ACID, MANGANESE (II) ION, ... | Authors: | Valentini, G, Chiarelli, L, Fortin, R, Dolzan, M, Galizzi, A, Abraham, D.J, Wang, C, Bianchi, P, Zanella, A, Mattevi, A. | Deposit date: | 2007-11-12 | Release date: | 2007-11-20 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.73 Å) | Cite: | Structure and Function of Human Erythrocyte Pyruvate Kinase. Molecular Basis of Nonspherocytic Hemolytic Anemia. J.Biol.Chem., 277, 2002
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2OPO
| Crystal structure of the calcium-binding pollen allergen Che a 3 | Descriptor: | CALCIUM ION, Polcalcin Che a 3, SULFATE ION | Authors: | Verdino, P, Keller, W. | Deposit date: | 2007-01-29 | Release date: | 2007-02-06 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Three-dimensional structure of the cross-reactive pollen allergen Che a 3: visualizing cross-reactivity on the molecular surfaces of weed, grass, and tree pollen allergens. J.Immunol., 180, 2008
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2HTY
| N1 neuraminidase | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Russell, R.J, Haire, L.F, Stevens, D.J, Collins, P.J, Lin, Y.P, Blackburn, G.M, Hay, A.J, Gamblin, S.J, Skehel, J.J. | Deposit date: | 2006-07-26 | Release date: | 2006-09-05 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | The structure of H5N1 avian influenza neuraminidase suggests new opportunities for drug design. Nature, 443, 2006
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4GPJ
| Crystal Structure of the first bromodomain of human BRD4 in complex with a isoxazolylbenzimidazole ligand | Descriptor: | (1R)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenyl-2,3-dihydro-1H-inden-1-ol, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ... | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, Heightman, T.D, Brennan, P, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2012-08-21 | Release date: | 2012-10-17 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | The design and synthesis of 5- and 6-isoxazolylbenzimidazoles as selective inhibitors of the BET bromodomains. Medchemcomm, 4, 2013
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2HU4
| N1 neuraminidase in complex with oseltamivir 2 | Descriptor: | (3R,4R,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid, Neuraminidase | Authors: | Russell, R.J, Haire, L.F, Stevens, D.J, Collins, P.J, Lin, Y.P, Blackburn, G.M, Hay, A.J, Gamblin, S.J, Skehel, J.J. | Deposit date: | 2006-07-26 | Release date: | 2006-09-05 | Last modified: | 2018-02-14 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | The structure of H5N1 avian influenza neuraminidase suggests new opportunities for drug design. Nature, 443, 2006
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5OQ6
| Structure of CHK1 12-pt. mutant complex with aminopyrimido-benzodiazepinone LRRK2 inhibitor | Descriptor: | 2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, CHLORIDE ION, Serine/threonine-protein kinase Chk1 | Authors: | Dokurno, P, Williamson, D.S, Acheson-Dossang, P, Chen, I, Murray, J.B, Shaw, T, Surgenor, A.E. | Deposit date: | 2017-08-10 | Release date: | 2017-10-25 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1). J. Med. Chem., 60, 2017
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5ONW
| X-Ray crystal structure of a nucleosome core particle with its DNA site-specifically crosslinked to the histone octamer and the two H2A/H2B dimers crosslinked via H2A N38C | Descriptor: | CHLORIDE ION, DNA (147-MER), Histone H2A, ... | Authors: | Frouws, T.D, Barth, P.D, Richmond, T.J. | Deposit date: | 2017-08-04 | Release date: | 2017-11-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Site-Specific Disulfide Crosslinked Nucleosomes with Enhanced Stability. J. Mol. Biol., 430, 2018
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1K6N
| E(L212)A,D(L213)A Double Mutant Structure of Photosynthetic Reaction Center from Rhodobacter Sphaeroides | Descriptor: | BACTERIOCHLOROPHYLL A, BACTERIOPHEOPHYTIN A, CARDIOLIPIN, ... | Authors: | Pokkuluri, P.R, Laible, P.D, Deng, Y.-L, Wong, T.N, Hanson, D.K, Schiffer, M. | Deposit date: | 2001-10-16 | Release date: | 2002-08-07 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | The structure of a mutant photosynthetic reaction center shows unexpected changes in main chain orientations and quinone position. Biochemistry, 41, 2002
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7RXE
| Crystal structure of junctophilin-2 | Descriptor: | CITRATE ANION, ISOPROPYL ALCOHOL, Junctophilin-2 N-terminal fragment | Authors: | Yang, Z, Panwar, P, Van Petegem, F. | Deposit date: | 2021-08-22 | Release date: | 2022-02-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Structures of the junctophilin/voltage-gated calcium channel interface reveal hot spot for cardiomyopathy mutations. Proc.Natl.Acad.Sci.USA, 119, 2022
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7RW4
| Crystal structure of junctophilin-1 | Descriptor: | ACETATE ION, GLYCEROL, Junctophilin-1 | Authors: | Yang, Z, Panwar, P, Van Petegem, F. | Deposit date: | 2021-08-19 | Release date: | 2022-02-23 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Structures of the junctophilin/voltage-gated calcium channel interface reveal hot spot for cardiomyopathy mutations. Proc.Natl.Acad.Sci.USA, 119, 2022
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7XQ7
| The complex structure of WT-Mpro | Descriptor: | 3C-like proteinase nsp5, SODIUM ION | Authors: | Sahoo, P, Lenka, D.R, Kumar, A. | Deposit date: | 2022-05-06 | Release date: | 2023-03-01 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Detailed Insights into the Inhibitory Mechanism of New Ebselen Derivatives against Main Protease (M pro ) of Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2). Acs Pharmacol Transl Sci, 6, 2023
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5PME
| PanDDA analysis group deposition -- Crystal Structure of JMJD2D after initial refinement with no ligand modelled (structure 172) | Descriptor: | 1,2-ETHANEDIOL, Lysine-specific demethylase 4D, MAGNESIUM ION, ... | Authors: | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Vollmar, M, Ng, J, Szykowska, A, Burgess-Brown, N, Brennan, P.E, Cox, O, Oppermann, U, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2017-02-07 | Release date: | 2017-03-15 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density. Nat Commun, 8, 2017
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5PMO
| PanDDA analysis group deposition -- Crystal Structure of JMJD2D after initial refinement with no ligand modelled (structure 182) | Descriptor: | 1,2-ETHANEDIOL, Lysine-specific demethylase 4D, MAGNESIUM ION, ... | Authors: | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Vollmar, M, Ng, J, Szykowska, A, Burgess-Brown, N, Brennan, P.E, Cox, O, Oppermann, U, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2017-02-07 | Release date: | 2017-03-15 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density. Nat Commun, 8, 2017
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6PU0
| Pigeon Cryptochrome4 bound to flavin adenine dinucleotide | Descriptor: | 1,2-ETHANEDIOL, Cryptochrome-1, DI(HYDROXYETHYL)ETHER, ... | Authors: | Zoltowski, B.D, Chelliah, Y, Wickramaratne, A.C, Jarocha, L, Karki, N, Mouritsen, H, Hore, P.J, Hibbs, R.E, Green, C.B, Takahashi, J.S. | Deposit date: | 2019-07-16 | Release date: | 2019-09-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.8979 Å) | Cite: | Chemical and structural analysis of a photoactive vertebrate cryptochrome from pigeon. Proc.Natl.Acad.Sci.USA, 116, 2019
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7XQ6
| The complex structure of mutant Mpro with inhibitor | Descriptor: | 3C-like proteinase nsp5, CHLORIDE ION | Authors: | Sahoo, P, Lenka, D.R, Kumar, A. | Deposit date: | 2022-05-06 | Release date: | 2023-03-01 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Detailed Insights into the Inhibitory Mechanism of New Ebselen Derivatives against Main Protease (M pro ) of Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2). Acs Pharmacol Transl Sci, 6, 2023
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5PND
| PanDDA analysis group deposition -- Crystal Structure of JMJD2D after initial refinement with no ligand modelled (structure 207) | Descriptor: | 1,2-ETHANEDIOL, Lysine-specific demethylase 4D, MAGNESIUM ION, ... | Authors: | Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Vollmar, M, Ng, J, Szykowska, A, Burgess-Brown, N, Brennan, P.E, Cox, O, Oppermann, U, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2017-02-07 | Release date: | 2017-03-15 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density. Nat Commun, 8, 2017
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