4YS1
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![BU of 4ys1 by Molmil](/molmil-images/mine/4ys1) | Human Aldose Reductase complexed with a ligand with an IDD structure (2) at 1.07 A. | Descriptor: | 3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Rechlin, C, Heine, A, Klebe, G. | Deposit date: | 2015-03-16 | Release date: | 2016-03-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | Price for Opening the Transient Specificity Pocket in Human Aldose Reductase upon Ligand Binding: Structural, Thermodynamic, Kinetic, and Computational Analysis. ACS Chem. Biol., 12, 2017
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8PYW
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![BU of 8pyw by Molmil](/molmil-images/mine/8pyw) | Crystal structure of the human Nucleoside-diphosphate kinase B domain bound to compound diphosphate form of AT-9052-Sp. | Descriptor: | GLYCEROL, Nucleoside diphosphate kinase B, [[(2R,3R,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methoxy-sulfanyl-phosphoryl] dihydrogen phosphate | Authors: | Feracci, M, Chazot, A. | Deposit date: | 2023-07-26 | Release date: | 2023-12-27 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.553 Å) | Cite: | An exonuclease-resistant chain-terminating nucleotide analogue targeting the SARS-CoV-2 replicase complex. Nucleic Acids Res., 52, 2024
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3UNS
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![BU of 3uns by Molmil](/molmil-images/mine/3uns) | Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor | Descriptor: | CALCIUM ION, Cationic trypsin, GLYCEROL, ... | Authors: | Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T. | Deposit date: | 2011-11-16 | Release date: | 2012-11-21 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues. Biol.Chem., 395, 2014
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3UOP
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![BU of 3uop by Molmil](/molmil-images/mine/3uop) | Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor | Descriptor: | CALCIUM ION, CHLORIDE ION, Cationic trypsin, ... | Authors: | Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T. | Deposit date: | 2011-11-17 | Release date: | 2012-11-21 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues. Biol.Chem., 395, 2014
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6TMH
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![BU of 6tmh by Molmil](/molmil-images/mine/6tmh) | Cryo-EM structure of Toxoplasma gondii mitochondrial ATP synthase dimer, OSCP/F1/c-ring model | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP synthase subunit alpha,subunit alpha, ... | Authors: | Muhleip, A, Kock Flygaard, R, Amunts, A. | Deposit date: | 2019-12-04 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | ATP synthase hexamer assemblies shape cristae of Toxoplasma mitochondria. Nat Commun, 12, 2021
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1PCA
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![BU of 1pca by Molmil](/molmil-images/mine/1pca) | THREE DIMENSIONAL STRUCTURE OF PORCINE PANCREATIC PROCARBOXYPEPTIDASE A. A COMPARISON OF THE A AND B ZYMOGENS AND THEIR DETERMINANTS FOR INHIBITION AND ACTIVATION | Descriptor: | CITRIC ACID, PROCARBOXYPEPTIDASE A PCPA, VALINE, ... | Authors: | Guasch, A, Coll, M, Aviles, F.X, Huber, R. | Deposit date: | 1991-10-28 | Release date: | 1993-10-31 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Three-dimensional structure of porcine pancreatic procarboxypeptidase A. A comparison of the A and B zymogens and their determinants for inhibition and activation. J.Mol.Biol., 224, 1992
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4IIS
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![BU of 4iis by Molmil](/molmil-images/mine/4iis) | Crystal structure of a glycosylated beta-1,3-glucanase (HEV B 2), An allergen from Hevea Brasiliensis (Space group P41) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-1,3-glucanase form 'RRII Gln 2', CACODYLATE ION, ... | Authors: | Rodriguez-Romero, A, Hernandez-Santoyo, A. | Deposit date: | 2012-12-20 | Release date: | 2013-11-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.6676 Å) | Cite: | Structural analysis of the endogenous glycoallergen Hev b 2 (endo-beta-1,3-glucanase) from Hevea brasiliensis and its recognition by human basophils. Acta Crystallogr.,Sect.D, 70, 2014
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1JW3
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![BU of 1jw3 by Molmil](/molmil-images/mine/1jw3) | Solution Structure of Methanobacterium Thermoautotrophicum Protein 1598. Ontario Centre for Structural Proteomics target MTH1598_1_140; Northeast Structural Genomics Target TT6 | Descriptor: | Conserved Hypothetical Protein MTH1598 | Authors: | Chang, X, Connelly, G, Yee, A, Kennedy, M.A, Edwards, A.M, Arrowsmith, C.H, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2001-09-02 | Release date: | 2002-02-27 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | An NMR approach to structural proteomics. Proc.Natl.Acad.Sci.USA, 99, 2002
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3V13
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![BU of 3v13 by Molmil](/molmil-images/mine/3v13) | Bovine trypsin variant X(tripleGlu217Phe227) in complex with small molecule inhibitor | Descriptor: | 3-(3-carbamimidoylphenyl)-N-(2'-sulfamoylbiphenyl-4-yl)-1,2-oxazole-4-carboxamide, CALCIUM ION, CHLORIDE ION, ... | Authors: | Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T. | Deposit date: | 2011-12-09 | Release date: | 2012-12-12 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues. Biol.Chem., 395, 2014
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1ZKI
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![BU of 1zki by Molmil](/molmil-images/mine/1zki) | Structure of conserved protein PA5202 from Pseudomonas aeruginosa | Descriptor: | ACETIC ACID, hypothetical protein PA5202 | Authors: | Cuff, M.E, Evdokimova, E, Edwards, A, Savchenko, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2005-05-02 | Release date: | 2005-06-14 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure and activity of the Pseudomonas aeruginosa hotdog-fold thioesterases PA5202 and PA2801. Biochem.J., 444, 2012
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1JVC
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![BU of 1jvc by Molmil](/molmil-images/mine/1jvc) | Dimeric DNA Quadruplex Containing Major Groove-Aligned A.T.A.T and G.C.G.C Tetrads Stabilized by Inter-Subunit Watson-Crick A:T and G:C Pairs | Descriptor: | 5'-D(*GP*AP*GP*CP*AP*GP*GP*T)-3' | Authors: | Zhang, N, Gorin, A, Majumdar, A, Kettani, A, Chernichenko, N, Skripkin, E, Patel, D.J. | Deposit date: | 2001-08-29 | Release date: | 2001-10-24 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Dimeric DNA quadruplex containing major groove-aligned A-T-A-T and G-C-G-C tetrads stabilized by inter-subunit Watson-Crick A-T and G-C pairs. J.Mol.Biol., 312, 2001
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1EKO
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![BU of 1eko by Molmil](/molmil-images/mine/1eko) | PIG ALDOSE REDUCTASE COMPLEXED WITH IDD384 INHIBITOR | Descriptor: | ALDOSE REDUCTASE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [2,6-DIMETHYL-4-(2-O-TOLYL-ACETYLAMINO)-BENZENESULFONYL]-GLYCINE | Authors: | Podjarny, A. | Deposit date: | 2000-03-09 | Release date: | 2000-05-10 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The structure of human aldose reductase bound to the inhibitor IDD384. Acta Crystallogr.,Sect.D, 56, 2000
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1JVV
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4PI7
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![BU of 4pi7 by Molmil](/molmil-images/mine/4pi7) | Crystal structure of S. Aureus Autolysin E in complex with disaccharide NAM-NAG | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-N-acetyl-beta-muramic acid, Autolysin E, CHLORIDE ION, ... | Authors: | Mihelic, M, Renko, M, Jakas, A, Turk, D. | Deposit date: | 2014-05-08 | Release date: | 2015-10-14 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | The mechanism behind the selection of two different cleavage sites in NAG-NAM polymers Iucrj, 4, 2017
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4PIA
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![BU of 4pia by Molmil](/molmil-images/mine/4pia) | Crystal structure of S. Aureus Autolysin E | Descriptor: | Autolysin E, CHLORIDE ION | Authors: | Mihelic, M, Renko, M, Dobersek, A, Bedrac, L, Turk, D. | Deposit date: | 2014-05-08 | Release date: | 2015-10-14 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.466 Å) | Cite: | The mechanism behind the selection of two different cleavage sites in NAG-NAM polymers Iucrj, 4, 2017
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4GVJ
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![BU of 4gvj by Molmil](/molmil-images/mine/4gvj) | Tyk2 (JH1) in complex with adenosine di-phosphate | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Non-receptor tyrosine-protein kinase TYK2 | Authors: | Liang, J, Abbema, A.V, Bao, L, Barrett, K, Beresini, M, Berezhkovskiy, L, Blair, W, Chang, C, Driscoll, J, Eigenbrot, C, Ghilardi, N, Gibbons, P, Halladay, J, Johnson, A, Kohli, P.B, Lai, Y, Liimatta, M, Mantik, P, Menghrajani, K, Murray, J, Sambrone, A, Shao, Y, Shia, S, Shin, Y, Smith, J, Sohn, S, Stanley, M, Tsui, V, Ultsch, M, Wu, L, Zhang, B, Magnuson, S. | Deposit date: | 2012-08-30 | Release date: | 2013-08-14 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Lead identification of novel and selective TYK2 inhibitors. Eur.J.Med.Chem., 67, 2013
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6FI0
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![BU of 6fi0 by Molmil](/molmil-images/mine/6fi0) | Crystal structure of BAZ2A PHD zinc finger in complex with Fr 19 | Descriptor: | 2-azanyl-1-(6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl)ethanone, Bromodomain adjacent to zinc finger domain protein 2A, GLYCEROL, ... | Authors: | Amato, A, Lucas, X, Bortoluzzi, A, Wright, D, Ciulli, A. | Deposit date: | 2018-01-16 | Release date: | 2018-03-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Targeting Ligandable Pockets on Plant Homeodomain (PHD) Zinc Finger Domains by a Fragment-Based Approach. ACS Chem. Biol., 13, 2018
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6FHQ
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![BU of 6fhq by Molmil](/molmil-images/mine/6fhq) | Crystal structure of human BAZ2B PHD zinc finger in complex with Fr 21 | Descriptor: | 2-azanyl-~{N}-(1,3-thiazol-2-yl)ethanamide, Bromodomain adjacent to zinc finger domain protein 2B, ZINC ION | Authors: | Amato, A, Lucas, X, Bortoluzzi, A, Wright, D, Ciulli, A. | Deposit date: | 2018-01-15 | Release date: | 2018-03-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Targeting Ligandable Pockets on Plant Homeodomain (PHD) Zinc Finger Domains by a Fragment-Based Approach. ACS Chem. Biol., 13, 2018
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1B5Q
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![BU of 1b5q by Molmil](/molmil-images/mine/1b5q) | A 30 ANGSTROM U-SHAPED CATALYTIC TUNNEL IN THE CRYSTAL STRUCTURE OF POLYAMINE OXIDASE | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, FLAVIN-ADENINE DINUCLEOTIDE, N,N'-BIS(2,3-BUTADIENYL)-1,4-BUTANE-DIAMINE, ... | Authors: | Binda, C, Coda, A, Angelini, R, Federico, R, Ascenzi, P, Mattevi, A. | Deposit date: | 1999-01-07 | Release date: | 2000-01-07 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A 30-angstrom-long U-shaped catalytic tunnel in the crystal structure of polyamine oxidase. Structure Fold.Des., 7, 1999
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6FGL
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![BU of 6fgl by Molmil](/molmil-images/mine/6fgl) | Crystal Structure of BAZ2A bromodomain in complex with acetylindole compound UZH47 | Descriptor: | Bromodomain adjacent to zinc finger domain protein 2A, MAGNESIUM ION, N-(1-acetyl-1H-indol-3-yl)-N-(5-hydroxy-2-methylphenyl)acetamide | Authors: | Dalle Vedove, A, Unzue, A, Nevado, C, Lolli, G, Caflisch, A. | Deposit date: | 2018-01-11 | Release date: | 2018-05-30 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural Analysis of Small-Molecule Binding to the BAZ2A and BAZ2B Bromodomains. ChemMedChem, 13, 2018
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6FHU
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![BU of 6fhu by Molmil](/molmil-images/mine/6fhu) | Crystal structure of BAZ2A PHD zinc finger in complex with H3 3-mer peptide | Descriptor: | ALA-ARG-TAM, Bromodomain adjacent to zinc finger domain protein 2A, GLYCEROL, ... | Authors: | Amato, A, Lucas, X, Bortoluzzi, A, Wright, D, Ciulli, A. | Deposit date: | 2018-01-15 | Release date: | 2018-03-21 | Last modified: | 2018-05-02 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Targeting Ligandable Pockets on Plant Homeodomain (PHD) Zinc Finger Domains by a Fragment-Based Approach. ACS Chem. Biol., 13, 2018
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4PI8
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![BU of 4pi8 by Molmil](/molmil-images/mine/4pi8) | Crystal structure of catalytic mutant E138A of S. Aureus Autolysin E in complex with disaccharide NAG-NAM | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-N-acetyl-beta-muramic acid, Autolysin E, CHLORIDE ION, ... | Authors: | Mihelic, M, Renko, M, Jakas, A, Turk, D. | Deposit date: | 2014-05-08 | Release date: | 2015-10-14 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | The mechanism behind the selection of two different cleavage sites in NAG-NAM polymers Iucrj, 4, 2017
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3WZD
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![BU of 3wzd by Molmil](/molmil-images/mine/3wzd) | KDR in complex with ligand lenvatinib | Descriptor: | 1,2-ETHANEDIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 4-{3-chloro-4-[(cyclopropylcarbamoyl)amino]phenoxy}-7-methoxyquinoline-6-carboxamide, ... | Authors: | Okamoto, K, Ikemori_Kawada, M, Inoue, A, Matsui, J. | Deposit date: | 2014-09-24 | Release date: | 2015-05-27 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Distinct binding mode of multikinase inhibitor lenvatinib revealed by biochemical characterization. ACS MED.CHEM.LETT., 6, 2015
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1B3P
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![BU of 1b3p by Molmil](/molmil-images/mine/1b3p) | 5'-D(*GP*GP*AP*GP*GP*AP*T)-3' | Descriptor: | DNA (5'-D(*GP*GP*AP*GP*GP*AP*T)-3') | Authors: | Kettani, A, Bouaziz, S, Skripkin, E, Majumdar, A, Wang, W, Jones, R.A, Patel, D.J. | Deposit date: | 1998-12-14 | Release date: | 1999-08-31 | Last modified: | 2023-12-27 | Method: | SOLUTION NMR | Cite: | Interlocked mismatch-aligned arrowhead DNA motifs. Structure Fold.Des., 7, 1999
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1B3Y
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![BU of 1b3y by Molmil](/molmil-images/mine/1b3y) | XYLANASE FROM PENICILLIUM SIMPLICISSIMUM, COMPLEX WITH XYLOTETRAOSE | Descriptor: | PROTEIN (XYLANASE), alpha-D-xylopyranose, beta-D-xylopyranose-(1-4)-beta-D-xylopyranose-(1-4)-beta-D-xylopyranose | Authors: | Schmidt, A, Kratky, C. | Deposit date: | 1998-12-15 | Release date: | 1999-04-06 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Xylan binding subsite mapping in the xylanase from Penicillium simplicissimum using xylooligosaccharides as cryo-protectant. Biochemistry, 38, 1999
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