6OL2
 
 | | Crystallography of novel WNK1 and WNK3 inhibitors discovered from high-throughput-screening | | Descriptor: | ACETATE ION, GLYCEROL, N-[2-(5,8-dimethoxy-2-oxo-1,2-dihydroquinolin-3-yl)ethyl]-2-iodobenzamide, ... | | Authors: | Chlebowicz, J, Akella, R, Sekulski, K, Humphreys, J.M, Durbacz, M.Z, He, H, Rodan, A, Posner, B, Goldsmith, E.J. | | Deposit date: | 2019-04-15 | | Release date: | 2020-04-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystallography of novel WNK1 and WNK3 inhibitors discovered from high throughput screening
To Be Published
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7VOH
 | | The a-glucosidase QsGH13 from Qipengyuania seohaensis | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, alpha-glucosidase QsGH13 | | Authors: | Huang, J, Zhai, X.Y. | | Deposit date: | 2021-10-13 | | Release date: | 2022-03-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.197 Å) | | Cite: | Structure and Function Insight of the alpha-Glucosidase QsGH13 From Qipengyuania seohaensis sp. SW-135.
Front Microbiol, 13, 2022
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7ZQ8
 | | VelcroVax tandem HBcAg with SUMO-Affimer inserted at MIR (T=4 VLP) | | Descriptor: | VelcroVax tandem HBcAg with SUMO-Affimer inserted at MIR | | Authors: | Kingston, N.J, Grehan, K, Snowden, J.S, Alzahrani, J, Ranson, N.A, Rowlands, D.J, Stonehouse, N.J. | | Deposit date: | 2022-04-29 | | Release date: | 2023-01-18 | | Last modified: | 2023-08-09 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | VelcroVax: a "Bolt-On" Vaccine Platform for Glycoprotein Display.
Msphere, 8, 2023
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7PYR
 | | Crystal structure of the adenosine A2A receptor (A2A-PSB1-bRIL) in complex with preladenant conjugate PSB-2115 | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-[2-[2-[2-[2-[2-[4-[4-[2-[7-azanyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]ethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]-~{N}-[5-[2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-8-yl]pentyl]ethanamide, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, ... | | Authors: | Claff, T, Klapschinski, T.A, Tiruttani Subhramanyam, U.K, Vaassen, V.J, Schlegel, J.G, Vielmuth, C, Voss, J.H, Labahn, J, Muller, C.E. | | Deposit date: | 2021-10-11 | | Release date: | 2022-03-02 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Single Stabilizing Point Mutation Enables High-Resolution Co-Crystal Structures of the Adenosine A 2A Receptor with Preladenant Conjugates.
Angew.Chem.Int.Ed.Engl., 61, 2022
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2J7Y
 | | STRUCTURE OF 17-EPIESTRIOL-BOUND ESTROGEN RECEPTOR BETA LBD IN COMPLEX WITH LXXLL MOTIF FROM NCOA5 | | Descriptor: | (16ALPHA,17ALPHA)-ESTRA-1,3,5(10)-TRIENE-3,16,17-TRIOL, 1,2-ETHANEDIOL, BICARBONATE ION, ... | | Authors: | Pike, A.C.W, Brzozowski, A.M, Hubbard, R.E, Walton, J, Bonn, T, Thorsell, A.-G, Engstrom, O, Ljunggren, J, Gustaffson, J.-A, Carlquist, M. | | Deposit date: | 2006-10-17 | | Release date: | 2006-11-07 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure of Agonist-Bound Estrogen Receptor Beta Lbd in Complex with Lxxll Motif from Ncoa5
To be Published
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7PX4
 | | Crystal structure of the adenosine A2A receptor (A2A-PSB1-bRIL) in complex with preladenant conjugate PSB-2113 | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, CHOLESTEROL, ... | | Authors: | Claff, T, Klapschinski, T.A, Tiruttani Subhramanyam, U.K, Vaassen, V.J, Schlegel, J.G, Vielmuth, C, Voss, J.H, Labahn, J, Muller, C.E. | | Deposit date: | 2021-10-07 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Single Stabilizing Point Mutation Enables High-Resolution Co-Crystal Structures of the Adenosine A 2A Receptor with Preladenant Conjugates.
Angew.Chem.Int.Ed.Engl., 61, 2022
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7ZQA
 | | VelcroVax tandem HBcAg with SUMO-Affimer inserted at MIR (T=3* VLP) | | Descriptor: | VelcroVax tandem HBcAg with SUMO-Affimer inserted at MIR | | Authors: | Kingston, N.J, Grehan, K, Snowden, J.S, Alzahrani, J, Ranson, N.A, Rowlands, D.J, Stonehouse, N.J. | | Deposit date: | 2022-04-29 | | Release date: | 2023-01-18 | | Last modified: | 2023-08-09 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | VelcroVax: a "Bolt-On" Vaccine Platform for Glycoprotein Display.
Msphere, 8, 2023
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8PTR
 | | COMPLEX CRYSTAL STRUCTURE OF MUTANT HUMAN MONOGLYCERIDE LIPASE WITH COMPOUND 5r | | Descriptor: | (3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[1-(benzotriazol-1-ylcarbonyl)piperidin-4-yl]-3-(3-fluorophenyl)azetidin-2-one, 1,2-ETHANEDIOL, Monoglyceride lipase | | Authors: | Butini, S, Benz, J, Grether, U, Leibrock, L, Papa, A, Maramai, S, Carullo, G, Federico, S, Grillo, A, Di Guglielmo, B, Lamponi, S, Gemma, S, Campiani, G. | | Deposit date: | 2023-07-14 | | Release date: | 2024-01-31 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Development of Potent and Selective Monoacylglycerol Lipase Inhibitors. SARs, Structural Analysis, and Biological Characterization.
J.Med.Chem., 67, 2024
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8PTC
 | | COMPLEX CRYSTAL STRUCTURE OF MUTANT HUMAN MONOGLYCERIDE LIPASE WITH COMPOUND 5d | | Descriptor: | 1,2-ETHANEDIOL, 4-[(3~{R},4~{S})-2-oxidanylidene-3,4-diphenyl-azetidin-1-yl]piperidine-1-carbaldehyde, Monoglyceride lipase | | Authors: | Butini, S, Benz, J, Grether, U, Leibrock, L, Papa, A, Maramai, S, Carullo, G, Federico, S, Grillo, A, Di Guglielmo, B, Lamponi, S, Gemma, S, Campiani, G. | | Deposit date: | 2023-07-14 | | Release date: | 2024-01-31 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Development of Potent and Selective Monoacylglycerol Lipase Inhibitors. SARs, Structural Analysis, and Biological Characterization.
J.Med.Chem., 67, 2024
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8PP0
 | | Crystal structure of Retinoic Acid Receptor alpha (RXRA) in complexed with JP147 | | Descriptor: | 3-[4-[2,3-dihydro-1H-inden-4-yl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxypropanoic acid, Nuclear receptor coactivator 2, Retinoic acid receptor RXR-alpha | | Authors: | Chaikuad, A, Pollinger, J, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-07-05 | | Release date: | 2024-02-07 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-Guided Design of a Highly Potent Partial RXR Agonist with Superior Physicochemical Properties.
J.Med.Chem., 67, 2024
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4LT7
 | | Crystal structure of the c2a domain of rabphilin-3a in complex with a calcium | | Descriptor: | CALCIUM ION, Rabphilin-3A | | Authors: | Verdaguer, N, Ferrer-Orta, C, Buxaderas, M, Corbalan-Garcia, S, Perez-Sanchez, D, Guerrero-Valero, M, Luengo, G, Pous, J, Guerra, P, Gomez-Fernandez, J.C, Guillen, J. | | Deposit date: | 2013-07-23 | | Release date: | 2013-12-11 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural insights into the Ca2+ and PI(4,5)P2 binding modes of the C2 domains of rabphilin 3A and synaptotagmin 1.
Proc.Natl.Acad.Sci.USA, 110, 2013
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6UWP
 | | BACE-1 in complex with compound #32 | | Descriptor: | (1R,2R)-2-[(4aR,7aR)-2-amino-6-(pyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-N-{[(1R,2R)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide, Beta-secretase 1, GLYCEROL, ... | | Authors: | Hendle, J, Timm, D.E. | | Deposit date: | 2019-11-05 | | Release date: | 2019-12-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints.
Bioorg.Med.Chem., 28, 2020
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5XMM
 | | FLA-E*01801-167W/S | | Descriptor: | Beta-2-microglobulin, Gag polyprotein, MHC class I antigen alpha chain | | Authors: | Liang, R, Sun, Y, Wang, J, Wu, Y, Zhang, N, Xia, C. | | Deposit date: | 2017-05-15 | | Release date: | 2017-12-13 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Major Histocompatibility Complex Class I (FLA-E*01801) Molecular Structure in Domestic Cats Demonstrates Species-Specific Characteristics in Presenting Viral Antigen Peptides
J. Virol., 92, 2018
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6O57
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7Q1W
 | | Ruminococcus gnavus ATC29149 endo-beta-1,4-galactosidase (RgGH98) E411A in complex with blood group A (BgA II) tetrasaccharide | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, GLYCEROL, ... | | Authors: | Owen, C.D, Wu, H, Crost, E.H, van Bakel, W, Gascuena, A.M, Latousakis, D, Hicks, T, Walpole, S, Urbanowicz, P.A, Ndeh, D, Monaco, S, Salom, L.S, Griffiths, R, Colvile, A, Spencer, D.I.R, Walsh, M.A, Angulo, J, Juge, N. | | Deposit date: | 2021-10-21 | | Release date: | 2022-03-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | The human gut symbiont Ruminococcus gnavus shows specificity to blood group A antigen during mucin glycan foraging: Implication for niche colonisation in the gastrointestinal tract.
Plos Biol., 19, 2021
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7PKR
 | | Vault structure in primmed conformation | | Descriptor: | Major vault protein | | Authors: | Guerra, P, Gonzalez-Alamos, M, Llauro, A, Casanas, A, Querol-Audi, J, de Pablo, P, Verdaguer, N. | | Deposit date: | 2021-08-26 | | Release date: | 2022-03-16 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Symmetry disruption commits vault particles to disassembly.
Sci Adv, 8, 2022
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6OTW
 | | Crystallographic Structure of (HbII-HbIII)-O2 from Lucina pectinata at pH 5.0 | | Descriptor: | Hemoglobin II, Hemoglobin III, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Marchany-Rivera, D, Smith, C.A, Rodriguez-Perez, J.D, Lopez-Garriga, J. | | Deposit date: | 2019-05-03 | | Release date: | 2020-04-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.447 Å) | | Cite: | Lucina pectinata oxyhemoglobin (II-III) heterodimer pH susceptibility.
J.Inorg.Biochem., 207, 2020
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6OTY
 | | Crystallographic Structure of (HbII-HbIII)-O2 from Lucina pectinata at pH 4.0 | | Descriptor: | Hemoglobin II, Hemoglobin III, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Marchany-Rivera, D, Smith, C.A, Rodriguez-Perez, J.D, Lopez-Garriga, J. | | Deposit date: | 2019-05-03 | | Release date: | 2020-04-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.598 Å) | | Cite: | Lucina pectinata oxyhemoglobin (II-III) heterodimer pH susceptibility.
J.Inorg.Biochem., 207, 2020
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7PKZ
 | | Vault structure in committed conformation | | Descriptor: | Major vault protein | | Authors: | Guerra, P, Gonzalez-Alamos, M, Llauro, A, Casanas, A, Querol-Audi, J, de Pablo, P, Verdaguer, N. | | Deposit date: | 2021-08-27 | | Release date: | 2022-03-16 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (9.8 Å) | | Cite: | Symmetry disruption commits vault particles to disassembly.
Sci Adv, 8, 2022
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5XB2
 | | ADP-Mg-F-dTMP bound Crystal structure of thymidylate kinase (aq_969) from Aquifex Aeolicus VF5 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, FLUORIDE ION, MAGNESIUM ION, ... | | Authors: | Biswas, A, Jeyakanthan, J, Sekar, K. | | Deposit date: | 2017-03-15 | | Release date: | 2017-06-28 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.161 Å) | | Cite: | Structural studies of a hyperthermophilic thymidylate kinase enzyme reveal conformational substates along the reaction coordinate
FEBS J., 284, 2017
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6O6P
 | | Structure of the regulator FasR from Mycobacterium tuberculosis in complex with DNA | | Descriptor: | DNA-forward, DNA-reverse, TetR family transcriptional regulator | | Authors: | Larrieux, N, Trajtenberg, F, Lara, J, Gramajo, H, Buschiazzo, A. | | Deposit date: | 2019-03-07 | | Release date: | 2020-03-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.851 Å) | | Cite: | Mycobacterium tuberculosis FasR senses long fatty acyl-CoA through a tunnel and a hydrophobic transmission spine.
Nat Commun, 11, 2020
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7PKY
 | | Half-vault structure | | Descriptor: | Major vault protein | | Authors: | Guerra, P, Gonzalez-Alamos, M, Llauro, A, Casanas, A, Querol-Audi, J, de Pablo, P, Verdaguer, N. | | Deposit date: | 2021-08-27 | | Release date: | 2022-03-23 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (7.9 Å) | | Cite: | Symmetry disruption commits vault particles to disassembly.
Sci Adv, 8, 2022
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6OVX
 | | Crystal structure of mithramycin 3-side chain keto-reductase MtmW in complex with NAD+, P422 form | | Descriptor: | GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Putative side chain reductase | | Authors: | Hou, C, Yu, X, Rohr, J, Tsodikov, O.V. | | Deposit date: | 2019-05-08 | | Release date: | 2019-11-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of a Cryptic Intermediate in Late Steps of Mithramycin Biosynthesis.
Angew.Chem.Int.Ed.Engl., 59, 2020
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5XU6
 | | Crystal structure of inositol 1,3,4,5,6-pentakisphosphate 2-kinase (IPK1) from Cryptococcus neoformans | | Descriptor: | Inositol-pentakisphosphate 2-kinase, SULFATE ION | | Authors: | Oh, J, Rhee, S. | | Deposit date: | 2017-06-22 | | Release date: | 2017-10-04 | | Last modified: | 2017-11-29 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Crystal structure of inositol 1,3,4,5,6-pentakisphosphate 2-kinase from Cryptococcus neoformans.
J. Struct. Biol., 200, 2017
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6UTR
 | | LarE, a sulfur transferase involved in synthesis of the cofactor for lactate racemase in complex with copper | | Descriptor: | ATP-dependent sacrificial sulfur transferase LarE, COPPER (II) ION, PHOSPHATE ION, ... | | Authors: | Fellner, M, Huizenga, K, Hausinger, R.P, Hu, J. | | Deposit date: | 2019-10-29 | | Release date: | 2019-11-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Crystallographic characterization of a tri-Asp metal-binding site at the three-fold symmetry axis of LarE.
Sci Rep, 10, 2020
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