2WEH
 
 | | Thermodynamic Optimisation of Carbonic Anhydrase Fragment Inhibitors | | Descriptor: | 2-CHLOROBENZENESULFONAMIDE, CARBONIC ANHYDRASE 2, GLYCEROL, ... | | Authors: | Scott, A.D, Phillips, C, Alex, A, Bent, A, O'Brien, R, Damian, L, Jones, L.H. | | Deposit date: | 2009-03-31 | | Release date: | 2009-11-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Thermodynamic Optimisation in Drug Discovery: A Case Study Using Carbonic Anhydrase Inhibitors.
Chemmedchem, 4, 2009
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6ZE3
 | | FAD-dependent oxidoreductase from Chaetomium thermophilum in complex with fragment (4-methoxycarbonylphenyl)methylazanium | | Descriptor: | (4-methoxycarbonylphenyl)methylazanium, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Svecova, L, Skalova, T, Kolenko, P, Koval, T, Oestergaard, L.H, Dohnalek, J. | | Deposit date: | 2020-06-16 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Crystallographic fragment screening-based study of a novel FAD-dependent oxidoreductase from Chaetomium thermophilum.
Acta Crystallogr D Struct Biol, 77, 2021
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3BD2
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6ZE2
 | | FAD-dependent oxidoreductase from Chaetomium thermophilum | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DIHYDROFLAVINE-ADENINE DINUCLEOTIDE, ... | | Authors: | Svecova, L, Skalova, T, Kolenko, P, Koval, T, Oestergaard, L.H, Dohnalek, J. | | Deposit date: | 2020-06-16 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Crystallographic fragment screening-based study of a novel FAD-dependent oxidoreductase from Chaetomium thermophilum.
Acta Crystallogr D Struct Biol, 77, 2021
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2WGV
 | | Crystal structure of the OXA-10 V117T mutant at pH 6.5 inhibited by a chloride ion | | Descriptor: | BETA-LACTAMASE OXA-10, CHLORIDE ION, CITRIC ACID, ... | | Authors: | Vercheval, L, Kerff, F, Bauvois, C, Sauvage, E, Guiet, R, Charlier, P, Galleni, M. | | Deposit date: | 2009-04-27 | | Release date: | 2010-05-19 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Three Factors that Modulate the Activity of Class D Beta-Lactamases and Interfere with the Post- Translational Carboxylation of Lys70.
Biochem.J., 432, 2010
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6ZGK
 | | GLIC pentameric ligand-gated ion channel, pH 3 | | Descriptor: | Proton-gated ion channel | | Authors: | Rovsnik, U, Zhuang, Y, Forsberg, B.O, Carroni, M, Yvonnesdotter, L, Howard, R.J, Lindahl, E. | | Deposit date: | 2020-06-18 | | Release date: | 2021-05-26 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Dynamic closed states of a ligand-gated ion channel captured by cryo-EM and simulations.
Life Sci Alliance, 4, 2021
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6ZE4
 | | FAD-dependent oxidoreductase from Chaetomium thermophilum in complex with fragment 4-oxo-N-[(1S)-1-(pyridin-3-yl)ethyl]-4-(thiophen-2-yl)butanamide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-oxo-N-[(1S)-1-(pyridin-3-yl)ethyl]-4-(thiophen-2-yl)butanamide, ... | | Authors: | Svecova, L, Skalova, T, Kolenko, P, Koval, T, Oestergaard, L.H, Dohnalek, J. | | Deposit date: | 2020-06-16 | | Release date: | 2021-05-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystallographic fragment screening-based study of a novel FAD-dependent oxidoreductase from Chaetomium thermophilum.
Acta Crystallogr D Struct Biol, 77, 2021
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3GDQ
 | | Crystal structure of the human 70kDa heat shock protein 1-like ATPase domain in complex with ADP and inorganic phosphate | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, GLYCEROL, Heat shock 70 kDa protein 1-like, ... | | Authors: | Wisniewska, M, Moche, M, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Dahlgren, L.G, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, A, Johansson, I, Karlberg, T, Kotenyova, T, Lehtio, L, Nilsson, M.E, Nordlund, P, Nyman, T, Persson, C, Sagemark, J, Schutz, P, Siponen, M, Thorsell, A.G, Tresaugues, L, Van Den Berg, S, Weigelt, J, Welin, M, Schueler, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-02-24 | | Release date: | 2009-04-14 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structures of the ATPase domains of four human Hsp70 isoforms: HSPA1L/Hsp70-hom, HSPA2/Hsp70-2, HSPA6/Hsp70B', and HSPA5/BiP/GRP78
Plos One, 5, 2010
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6ZGD
 | | GLIC pentameric ligand-gated ion channel, pH 7 | | Descriptor: | Proton-gated ion channel | | Authors: | Rovsnik, U, Zhuang, Y, Forsberg, B.O, Carroni, M, Yvonnesdotter, L, Howard, R.J, Lindahl, E. | | Deposit date: | 2020-06-18 | | Release date: | 2021-05-26 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (4.1 Å) | | Cite: | Dynamic closed states of a ligand-gated ion channel captured by cryo-EM and simulations.
Life Sci Alliance, 4, 2021
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3BG9
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6ZGJ
 | | GLIC pentameric ligand-gated ion channel, pH 5 | | Descriptor: | Proton-gated ion channel | | Authors: | Rovsnik, U, Zhuang, Y, Forsberg, B.O, Carroni, M, Yvonnesdotter, L, Howard, R.J, Lindahl, E. | | Deposit date: | 2020-06-18 | | Release date: | 2021-05-26 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Dynamic closed states of a ligand-gated ion channel captured by cryo-EM and simulations.
Life Sci Alliance, 4, 2021
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2XC0
 | | Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | | Descriptor: | (3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4--DICARBOXYLIC ACID 3-[(3-FLUORO-4-METHOXY-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Banner, D.W, Benz, J, Schlatter, D, Anselm, L, Haap, W. | | Deposit date: | 2010-04-15 | | Release date: | 2010-08-04 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate.
Bioorg.Med.Chem., 20, 2010
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3C0A
 | | Lactobacillus CASEI Thymidylate Synthase Ternary Complex with DUMP and the Phtalimidic Derivative 14C in Multiple Binding Modes-Mode 2 | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-(2-chloropyridin-4-yl)-4-methyl-1H-isoindole-1,3(2H)-dione, Thymidylate synthase | | Authors: | Leone, R, Mangani, S, Cancian, L, Costi, M.P, Luciani, R, Ferrari, S. | | Deposit date: | 2008-01-19 | | Release date: | 2009-01-20 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Identification of the binding modes of N-phenylphthalimides inhibiting bacterial thymidylate synthase through X-ray crystallography screening
J.Med.Chem., 54, 2011
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3C0N
 | | Crystal structure of the proaerolysin mutant Y221G at 2.2 A | | Descriptor: | Aerolysin | | Authors: | Pernot, L, Schiltz, M, Thurnheer, S, Burr, S.E, van der Goot, G. | | Deposit date: | 2008-01-21 | | Release date: | 2008-02-12 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Molecular assembly of the aerolysin pore reveals a swirling membrane-insertion mechanism.
Nat.Chem.Biol., 9, 2013
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2XLQ
 | | Structural and Mechanistic Analysis of the Magnesium-Independent Aromatic Prenyltransferase CloQ from the Clorobiocin Biosynthetic Pathway | | Descriptor: | (2R)-2-HYDROXY-3-(4-HYDROXYPHENYL)PROPANOIC ACID, CLOQ, FORMIC ACID | | Authors: | Metzger, U, Keller, S, Stevenson, C.E.M, Heide, L, Lawson, D.M. | | Deposit date: | 2010-07-21 | | Release date: | 2010-10-27 | | Last modified: | 2019-03-06 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Structure and Mechanism of the Magnesium-Independent Aromatic Prenyltransferase Cloq from the Clorobiocin Biosynthetic Pathway.
J.Mol.Biol., 404, 2010
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3C1U
 | | D192N mutant of Rhamnogalacturonan acetylesterase | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, Rhamnogalacturonan acetylesterase | | Authors: | Langkilde, A, Lo Leggio, L, Navarro Poulsen, J.C, Molgaard, A, Larsen, S. | | Deposit date: | 2008-01-24 | | Release date: | 2008-08-05 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Short strong hydrogen bonds in proteins: a case study of rhamnogalacturonan acetylesterase
ACTA CRYSTALLOGR.,SECT.D, 64, 2008
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3BK2
 | | Crystal Structure Analysis of the RNase J/UMP complex | | Descriptor: | GLYCEROL, Metal dependent hydrolase, SULFATE ION, ... | | Authors: | de la Sierra-Gallay, I.L, Zig, L, Putzer, H. | | Deposit date: | 2007-12-05 | | Release date: | 2008-01-22 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural insights into the dual activity of RNase J
Nat.Struct.Mol.Biol., 15, 2008
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3C5H
 | | Crystal structure of the Ras homolog domain of human GRLF1 (p190RhoGAP) | | Descriptor: | Glucocorticoid receptor DNA-binding factor 1, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | | Authors: | Shen, L, Tong, Y, Tempel, W, MacKenzie, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Bochkarev, A, Park, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-01-31 | | Release date: | 2008-02-12 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of the Ras homolog domain of human GRLF1 (p190RhoGAP).
To be Published
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2XFJ
 | | Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(ethylamino)-5-(2-oxo-1-pyrrolidinyl)benzamide | | Descriptor: | BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide | | Authors: | Clarke, B, Cutler, L, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Howes, C, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G. | | Deposit date: | 2010-05-24 | | Release date: | 2010-07-07 | | Last modified: | 2019-05-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Bace-1 Inhibitors Using Novel Edge-to-Face Interaction with Arg-296
Bioorg.Med.Chem.Lett., 20, 2010
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2XRF
 | | Crystal structure of human uridine phosphorylase 2 | | Descriptor: | GLYCEROL, MAGNESIUM ION, URACIL, ... | | Authors: | Welin, M, Moche, M, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, I, Karlberg, T, Kol, S, Kotenyova, T, Kouznetsova, E, Nyman, T, Persson, C, Schuler, H, Schutz, P, Siponen, M.I, Thorsell, A.G, Tresaugues, L, Van Der Berg, S, Wahlberg, E, Weigelt, J, Nordlund, P. | | Deposit date: | 2010-09-14 | | Release date: | 2010-09-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structure of Human Uridine Phosphorylase 2
To be Published
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2XKY
 | | Single particle analysis of Kir2.1NC_4 in negative stain | | Descriptor: | INWARD RECTIFIER POTASSIUM CHANNEL 2 | | Authors: | Fomina, S, Howard, T.D, Sleator, O.K, Golovanova, M, O'Ryan, L, Leyland, M.L, Grossmann, J.G, Collins, R.F, Prince, S.M. | | Deposit date: | 2010-07-15 | | Release date: | 2011-07-20 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (17.200001 Å), SOLUTION SCATTERING | | Cite: | Self-Directed Assembly and Clustering of the Cytoplasmic Domains of Inwardly Rectifying Kir2.1 Potassium Channels on Association with Psd-95
Biochim.Biophys.Acta, 1808, 2011
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6ZLG
 | | Folding of an iron binding peptide in response to sedimentation is resolved using ferritin as a nano-reactor | | Descriptor: | Ferritin | | Authors: | Davidov, G, Abelya, G, Zalk, R, Izbicki, B, Shaibi, S, Spektor, L, Meyron Holtz, E.G, Zarivach, R, Frank, G.A. | | Deposit date: | 2020-06-30 | | Release date: | 2021-07-07 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Folding of an Intrinsically Disordered Iron-Binding Peptide in Response to Sedimentation Revealed by Cryo-EM.
J.Am.Chem.Soc., 142, 2020
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2XRI
 | | Crystal structure of human ERI1 exoribonuclease 3 | | Descriptor: | ERI1 EXORIBONUCLEASE 3, GLYCEROL, MAGNESIUM ION | | Authors: | Welin, M, Siponen, M.I, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, I, Karlberg, T, Kol, S, Kotenyova, T, Kouznetsova, E, Moche, M, Nyman, T, Persson, C, Schuler, H, Schutz, P, Thorsell, A.G, Tresaugues, L, Van Der Berg, S, Wahlberg, E, Weigelt, J, Nordlund, P. | | Deposit date: | 2010-09-15 | | Release date: | 2010-09-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Crystal Structure of Human Eri1 Exoribonuclease 3
To be Published
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6ZAK
 | | Room temperature XFEL Isopenicillin N synthase structure in complex with the Fe(IV)=O mimic VO and ACV. | | Descriptor: | Isopenicillin N synthase, L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE, SULFATE ION, ... | | Authors: | Rabe, P, Kamps, J.J.A.G, Sutherlin, K, Pharm, C, McDonough, M.A, Leissing, T.M, Aller, P, Butryn, A, Linyard, J, Lang, P, Brem, J, Fuller, F.D, Batyuk, A, Hunter, M.S, Pettinati, I, Clifton, I.J, Alonso-Mori, R, Gul, S, Young, I, Kim, I, Bhowmick, A, ORiordan, L, Brewster, A.S, Claridge, T.D.W, Sauter, N.K, Yachandra, V, Yano, J, Kern, J.F, Orville, A.M, Schofield, C.J. | | Deposit date: | 2020-06-05 | | Release date: | 2022-01-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Room temperature XFEL Isopenicillin N synthase structure in complex with the Fe(IV)=O mimic VO and ACV.
To Be Published
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2RM0
 | | FBP28WW2 domain in complex with a PPPLIPPPP peptide | | Descriptor: | Formin-1, Transcription elongation regulator 1 | | Authors: | Ramirez-Espain, X, Ruiz, L, Martin-Malpartida, P, Oschkinat, H, Macias, M.J. | | Deposit date: | 2007-09-06 | | Release date: | 2007-11-06 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Structural Characterization of a New Binding Motif and a Novel Binding Mode in Group 2 WW Domains
J.Mol.Biol., 373, 2007
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