7H96
 
 | | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z440625162 (CHIKV_MacB-x1379) | | Descriptor: | 2,3-dihydro-1,4-benzodioxin-5-ylmethanol, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | | Authors: | Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F. | | Deposit date: | 2024-04-26 | | Release date: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain
To Be Published
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8W1V
 | | The beta2 adrenergic receptor bound to a bitopic ligand | | Descriptor: | (2S)-1-[(3-{1-[4-(4-{(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)butyl]-1H-1,2,3-triazol-4-yl}propyl)amino]-3-(2-propylphenoxy)propan-2-ol, Beta-2 adrenergic receptor,Endolysin, Lauryl Maltose Neopentyl Glycol, ... | | Authors: | Gaiser, B, Danielsen, M, Xu, X, Jorgensen, K, Fronik, P, Marcher-Rorsted, E, Wrobe, T, Hirata, K, Liu, X, Mathiesen, J, Pedersen, D. | | Deposit date: | 2024-02-19 | | Release date: | 2024-07-17 | | Last modified: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Bitopic Ligands Support the Presence of a Metastable Binding Site at the beta 2 Adrenergic Receptor.
J.Med.Chem., 67, 2024
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6WQ4
 | | Carbonic Anhydrase II Complexed with 2-((2-Cyanoethyl)(phenethyl)amino)-N-phenethyl-N-(4-sulfamoylphenethyl)acetamide | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Andring, J.T, Combs, J.E, Lomelino, C, McKenna, R. | | Deposit date: | 2020-04-28 | | Release date: | 2020-06-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Sulfonamide Inhibitors of Human Carbonic Anhydrases Designed through a Three-Tails Approach: Improving Ligand/Isoform Matching and Selectivity of Action.
J.Med.Chem., 63, 2020
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4TUY
 | | Tubulin-Rhizoxin complex | | Descriptor: | (1R,2R,3E,5R,7R,8S,10S,13E,16R)-8-hydroxy-10-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.0~5,7~]icosa-3,13-diene-12,18-dione, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Prota, A.E, Bargsten, K, Diaz, J.F, Marsh, M, Cuevas, C, Liniger, M, Neuhaus, C, Andreu, J.M, Altmann, K.H, Steinmetz, M.O. | | Deposit date: | 2014-06-25 | | Release date: | 2014-08-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A new tubulin-binding site and pharmacophore for microtubule-destabilizing anticancer drugs.
Proc.Natl.Acad.Sci.USA, 111, 2014
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6WQ5
 | | Carbonic Anhydrase II Complexed with 2-((3-Aminopropyl)(phenethyl)amino)-N-(furan-2-ylmethyl)-N-(4-sulfamoylphenethyl)acetamide | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, N~2~-(3-aminopropyl)-N-[(furan-2-yl)methyl]-N~2~-(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide, ... | | Authors: | Andring, J.T, Combs, J.E, Lomelino, C, McKenna, R. | | Deposit date: | 2020-04-28 | | Release date: | 2020-06-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.304 Å) | | Cite: | Sulfonamide Inhibitors of Human Carbonic Anhydrases Designed through a Three-Tails Approach: Improving Ligand/Isoform Matching and Selectivity of Action.
J.Med.Chem., 63, 2020
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6WQ9
 | | Carbonic Anhydrase II Complexed with 3-((2-((Naphthalen-2-ylmethyl)(4-sulfamoylphenethyl)amino)-2-oxoethyl)(phenethyl)amino)propanoic acid | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Andring, J.T, Combs, J.E, Lomelino, C, McKenna, R. | | Deposit date: | 2020-04-28 | | Release date: | 2020-06-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.305 Å) | | Cite: | Sulfonamide Inhibitors of Human Carbonic Anhydrases Designed through a Three-Tails Approach: Improving Ligand/Isoform Matching and Selectivity of Action.
J.Med.Chem., 63, 2020
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6G95
 | | Crystal structure of Ebolavirus glycoprotein in complex with thioridazine | | Descriptor: | 10-{2-[(2R)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-10H-phenothiazine, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Zhao, Y, Ren, J, Fry, E.E, Xiao, J, Townsend, A.R, Stuart, D.I. | | Deposit date: | 2018-04-10 | | Release date: | 2018-05-23 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Structures of Ebola Virus Glycoprotein Complexes with Tricyclic Antidepressant and Antipsychotic Drugs.
J. Med. Chem., 61, 2018
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1VRT
 | | HIGH RESOLUTION STRUCTURES OF HIV-1 RT FROM FOUR RT-INHIBITOR COMPLEXES | | Descriptor: | 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, HIV-1 REVERSE TRANSCRIPTASE, MAGNESIUM ION | | Authors: | Ren, J, Esnouf, R, Garman, E, Somers, D, Ross, C, Kirby, I, Keeling, J, Darby, G, Jones, Y, Stuart, D, Stammers, D. | | Deposit date: | 1995-04-19 | | Release date: | 1996-04-03 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | High resolution structures of HIV-1 RT from four RT-inhibitor complexes.
Nat.Struct.Biol., 2, 1995
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6RZ7
 | | Crystal structure of the human cysteinyl leukotriene receptor 2 in complex with ONO-2570366 (F222 space group) | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2~{S})-8-[[4-[4-(2-chloranyl-5-fluoranyl-phenyl)butoxy]phenyl]carbonylamino]-4-(4-oxidanyl-4-oxidanylidene-butyl)-2,3- dihydro-1,4-benzoxazine-2-carboxylic acid, CHOLESTEROL, ... | | Authors: | Gusach, A, Luginina, A, Marin, E, Brouillette, R.L, Besserer-Offroy, E, Longpre, J.M, Ishchenko, A, Popov, P, Fujimoto, T, Maruyama, T, Stauch, B, Ergasheva, M, Romanovskaya, D, Stepko, A, Kovalev, K, Shevtsov, M, Gordeliy, V, Han, G.W, Sarret, P, Katritch, V, Borshchevskiy, V, Mishin, A, Cherezov, V. | | Deposit date: | 2019-06-12 | | Release date: | 2019-12-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Structural basis of ligand selectivity and disease mutations in cysteinyl leukotriene receptors.
Nat Commun, 10, 2019
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5D8A
 | | Crystal structure of recombinant foot-and-mouth-disease virus A22-H2093F empty capsid | | Descriptor: | VP1, VP2, VP3, ... | | Authors: | Kotecha, A, Seago, J, Scott, K, Burman, A, Loureiro, S, Ren, J, Porta, C, Ginn, H.M, Jackson, T, Perez-Martin, E, Siebert, C.A, Paul, G, Huiskonen, J.T, Jones, I.M, Esnouf, R.M, Fry, E.E, Maree, F.F, Charleston, B, Stuart, D.I. | | Deposit date: | 2015-08-16 | | Release date: | 2015-09-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-based energetics of protein interfaces guides foot-and-mouth disease virus vaccine design.
Nat.Struct.Mol.Biol., 22, 2015
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3I3B
 | | E.coli (lacz) Beta-Galactosidase (M542A) in Complex with D-Galactopyranosyl-1-on | | Descriptor: | Beta-galactosidase, D-galactonolactone, DIMETHYL SULFOXIDE, ... | | Authors: | Dugdale, M.L, Dymianiw, D, Minhas, B, Huber, R.E. | | Deposit date: | 2009-06-30 | | Release date: | 2010-05-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Role of Met-542 as a guide for the conformational changes of Phe-601 that occur during the reaction of β-galactosidase (Escherichia coli).
Biochem.Cell Biol., 88, 2010
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2AT1
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8FZZ
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4FAL
 | | Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 in complex with 3-((3,4-dihydroisoquinolin-2(1H)-yl)sulfonyl)-N-methylbenzamide (80) | | Descriptor: | 1,2-ETHANEDIOL, 3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)-N-methylbenzamide, Aldo-keto reductase family 1 member C3, ... | | Authors: | Turnbull, A.P, Jamieson, S.M.F, Brooke, D.G, Heinrich, D, Atwell, G.J, Silva, S, Hamilton, E.J, Rigoreau, L.J.M, Trivier, E, Soudy, C, Samlal, S.S, Owen, P.J, Schroeder, E, Raynham, T, Flanagan, J.U, Denny, W.A. | | Deposit date: | 2012-05-22 | | Release date: | 2012-10-10 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 3-(3,4-Dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acids; a New Class of Highly Potent and Selective Inhibitors of the Type 5 17-beta-hydroxysteroid Dehydrogenase AKR1C3
J.Med.Chem., 55, 2012
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2GBH
 | | NMR structure of stem region of helix-35 of 23S E.coli ribosomal RNA (residues 736-760) | | Descriptor: | 5'-R(*(GMP)P*GP*GP*CP*UP*AP*AP*UP*GP*(PSU)P*UP*GP*AP*AP*AP*AP*AP*UP*UP*AP*GP*CP*CP*C)-3' | | Authors: | Bax, A, Boisbouvier, J, Bryce, D, Grishaev, A, Jaroniec, C, Miclet, E, Nikonovicz, E, O'Neil-Cabello, E, Ying, J. | | Deposit date: | 2006-03-10 | | Release date: | 2006-04-11 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Measurement of five dipolar couplings from a single 3D NMR multiplet applied to the study of RNA dynamics.
J.Am.Chem.Soc., 126, 2004
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7M1V
 | | Structure of Zika virus NS2b-NS3 protease mutant binding the compound NSC86314 in the super-open conformation | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-{2,4-diamino-5-[2-(4-{[(2E)-1,3-thiazolidin-2-ylidene]sulfamoyl}phenyl)hydrazinyl]phenyl}hydrazinyl)-N-[(2S)-1,3-thiazolidin-2-yl]benzene-1-sulfonamide, CHLORIDE ION, ... | | Authors: | Aleshin, A.E, Shiryaev, S.A, Liddington, R.C. | | Deposit date: | 2021-03-15 | | Release date: | 2021-04-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | To be provided
To Be Published
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4Y4L
 | | Crystal structure of yeast Thi4-C205S | | Descriptor: | (2E)-2-[(2S,4R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-3-oxidanylidene-pentan-2-yl]iminoethanoic acid, Thiamine thiazole synthase | | Authors: | Zhang, X, Ealick, S.E. | | Deposit date: | 2015-02-10 | | Release date: | 2016-03-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Basis for Iron-Mediated Sulfur Transfer in Archael and Yeast Thiazole Synthases.
Biochemistry, 55, 2016
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2VF2
 | | X-ray crystal structure of HsaD from Mycobacterium tuberculosis | | Descriptor: | 2-HYDROXY-6-OXO-6-PHENYLHEXA-2,4-DIENOATE HYDROLASE BPHD, GLYCEROL, SULFATE ION | | Authors: | Lack, N, Lowe, E.D, Liu, J, Eltis, L.D, Noble, M.E.M, Sim, E, Westwood, I.M. | | Deposit date: | 2007-10-29 | | Release date: | 2007-11-06 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structure of Hsad, a Steroid-Degrading Hydrolase, from Mycobacterium Tuberculosis.
Acta Crystallogr.,Sect.F, 64, 2008
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2GHP
 | | Crystal structure of the N-terminal 3 RNA binding domains of the yeast splicing factor Prp24 | | Descriptor: | U4/U6 snRNA-associated splicing factor PRP24 | | Authors: | Bae, E, Wesenberg, G.E, Phillips Jr, G.N, Bitto, E, Bingman, C.A, Center for Eukaryotic Structural Genomics (CESG) | | Deposit date: | 2006-03-27 | | Release date: | 2006-04-25 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure and interactions of the first three RNA recognition motifs of splicing factor prp24.
J.Mol.Biol., 367, 2007
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6GEJ
 | | Chromatin remodeller-nucleosome complex at 3.6 A resolution. | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Actin-like protein ARP6, BERYLLIUM TRIFLUORIDE ION, ... | | Authors: | Willhoft, O, Chua, E.Y.D, Wilkinson, M, Wigley, D.B. | | Deposit date: | 2018-04-26 | | Release date: | 2018-10-17 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Structure and dynamics of the yeast SWR1-nucleosome complex.
Science, 362, 2018
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1O5F
 | | Dissecting and Designing Inhibitor Selectivity Determinants at the S1 site Using an Artificial Ala190 Protease (Ala190 uPA) | | Descriptor: | 2-{5-[AMINO(IMINIO)METHYL]-6-FLUORO-1H-BENZIMIDAZOL-2-YL}-6-[(2-METHYLCYCLOHEXYL)OXY]BENZENOLATE, Serine protease hepsin | | Authors: | Katz, B.A, Luong, C, Ho, J.D, Somoza, J.R, Gjerstad, E, Tang, J, Williams, S.R, Verner, E, Mackman, R.L, Young, W.B, Sprengeler, P.A, Chan, H, Mortara, K, Janc, J.W, McGrath, M.E. | | Deposit date: | 2003-09-09 | | Release date: | 2004-09-21 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Dissecting and designing inhibitor selectivity determinants at the S1 site using an artificial Ala190 protease (Ala190 uPA).
J.Mol.Biol., 344, 2004
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8F69
 | | Crystal structure of murine PolG2 dimer bound to DNA | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Wojtaszek, J.L, Hoff, K.E, Williams, R.S. | | Deposit date: | 2022-11-16 | | Release date: | 2023-08-09 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-specific roles for PolG2-DNA complexes in maintenance and replication of mitochondrial DNA.
Nucleic Acids Res., 51, 2023
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6GS4
 | | Crystal structure of peptide transporter DtpA-nanobody in complex with valganciclovir | | Descriptor: | 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, ... | | Authors: | Ural-Blimke, Y, Flayhan, A, Quistgaard, E.M, Loew, C. | | Deposit date: | 2018-06-13 | | Release date: | 2019-01-30 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.645 Å) | | Cite: | 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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4Y6U
 | | Mycobacterial protein | | Descriptor: | 1,2-ETHANEDIOL, 3-PHOSPHOGLYCERIC ACID, CHLORIDE ION, ... | | Authors: | Albesa-Jove, D, Rodrigo-Unzueta, A, Cifuente, J.O, Urresti, S, Comino, N, Sancho-Vaello, E, Guerin, M.E. | | Deposit date: | 2015-02-13 | | Release date: | 2015-07-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.271 Å) | | Cite: | A Native Ternary Complex Trapped in a Crystal Reveals the Catalytic Mechanism of a Retaining Glycosyltransferase.
Angew.Chem.Int.Ed.Engl., 54, 2015
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7JU4
 | | Radial spoke 2 stalk, IDAc, and N-DRC attached with doublet microtubule | | Descriptor: | 28 kDa inner dynein arm light chain, axonemal, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Gui, M, Ma, M, Sze-Tu, E, Wang, X, Koh, F, Zhong, E, Berger, B, Davis, J, Dutcher, S, Zhang, R, Brown, A. | | Deposit date: | 2020-08-19 | | Release date: | 2020-12-16 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Structures of radial spokes and associated complexes important for ciliary motility.
Nat.Struct.Mol.Biol., 28, 2021
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