6TVI
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![BU of 6tvi by Molmil](/molmil-images/mine/6tvi) | Salmonella typhimurium mutant neuraminidase (D100S)+ DANA | Descriptor: | 2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID, GLYCEROL, Sialidase | Authors: | Garman, E.F, Salinger, M.T, Murray, J.W, Laver, W.G, Kuhn, P, Vimr, E.R. | Deposit date: | 2020-01-09 | Release date: | 2020-02-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Salmonella typhimurium mutant neuraminidase (D100S)+ DANA To Be Published
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5ZGE
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![BU of 5zge by Molmil](/molmil-images/mine/5zge) | Crystal structure of NDM-1 at pH5.5 (Bis-Tris) in complex with hydrolyzed ampicillin | Descriptor: | (2R,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, HYDROXIDE ION, Metallo-beta-lactamase type 2, ... | Authors: | Zhang, H, Hao, Q. | Deposit date: | 2018-03-08 | Release date: | 2018-08-22 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Active-Site Conformational Fluctuations Promote the Enzymatic Activity of NDM-1. Antimicrob. Agents Chemother., 62, 2018
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3GHR
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![BU of 3ghr by Molmil](/molmil-images/mine/3ghr) | Human aldose reductase in complex with NADP+ and the inhibitor IDD594. Investigation of global effects of radiation damage on protein structure. First stage of radiation damage | Descriptor: | Aldose reductase, CITRIC ACID, IDD594, ... | Authors: | Petrova, T, Ginell, S, Hazemann, I, Mitschler, A, Podjarny, A, Joachimiak, A. | Deposit date: | 2009-03-04 | Release date: | 2009-03-24 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | X-ray-radiation-induced cooperative atomic movements in protein. J.Mol.Biol., 387, 2009
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5M2K
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![BU of 5m2k by Molmil](/molmil-images/mine/5m2k) | Crystal structure of vancomycin-Zn(II) complex | Descriptor: | 1,2-ETHANEDIOL, ZINC ION, vancomycin, ... | Authors: | Zarkan, A, Macklyne, H.-R, Chirgadze, D.Y, Bond, A.D, Hesketh, A.R, Hong, H.-J. | Deposit date: | 2016-10-13 | Release date: | 2017-07-19 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Zn(II) mediates vancomycin polymerization and potentiates its antibiotic activity against resistant bacteria. Sci Rep, 7, 2017
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4X6H
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![BU of 4x6h by Molmil](/molmil-images/mine/4x6h) | Development of N-(Functionalized benzoyl)-homocycloleucyl-glycinonitriles as Potent Cathepsin K Inhibitors. | Descriptor: | 4-amino-3-fluoro-N-(1-{[(2Z)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide, 4-amino-N-{1-[(cyanomethyl)carbamoyl]cyclohexyl}-3-fluorobenzamide, Cathepsin K, ... | Authors: | Borisek, J, Mohar, B, Vizovisek, M, Sosnowski, P, Turk, D, Turk, B, Novic, M. | Deposit date: | 2014-12-08 | Release date: | 2015-09-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Development of N-(Functionalized benzoyl)-homocycloleucyl-glycinonitriles as Potent Cathepsin K Inhibitors. J.Med.Chem., 58, 2015
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5E1K
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![BU of 5e1k by Molmil](/molmil-images/mine/5e1k) | Selenomethionine Ca2+-Calmodulin from Paramecium tetraurelia SAD data | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, Calmodulin | Authors: | Lin, J, van den Bedem, H, Brunger, A.T, Wilson, M.A. | Deposit date: | 2015-09-29 | Release date: | 2015-11-25 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Atomic resolution experimental phase information reveals extensive disorder and bound 2-methyl-2,4-pentanediol in Ca(2+)-calmodulin. Acta Crystallogr D Struct Biol, 72, 2016
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2AT8
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![BU of 2at8 by Molmil](/molmil-images/mine/2at8) | |
4B4E
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![BU of 4b4e by Molmil](/molmil-images/mine/4b4e) | 1.00 A Structure of Lysozyme Crystallized with (R)-2-methyl-2,4- pentanediol | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, CHLORIDE ION, LYSOZYME C | Authors: | Jakoncic, J, Berger, J, Stauber, M, Axelbaum, A, Asherie, N. | Deposit date: | 2012-07-30 | Release date: | 2012-08-22 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Crystallization of Lysozyme with (R)-, (S)- and (Rs)-2-Methyl-2,4-Pentanediol Acta Crystallogr.,Sect.D, 71, 2015
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1K4P
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![BU of 1k4p by Molmil](/molmil-images/mine/1k4p) | Crystal Structure of 3,4-dihydroxy-2-butanone 4-phosphate synthase in complex with zinc ions | Descriptor: | 3,4-Dihydroxy-2-Butanone 4-Phosphate Synthase, SULFATE ION, ZINC ION | Authors: | Liao, D.-I, Zheng, Y.-J, Viitanen, P.V, Jordan, D.B. | Deposit date: | 2001-10-08 | Release date: | 2002-03-06 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Structural definition of the active site and catalytic mechanism of 3,4-dihydroxy-2-butanone-4-phosphate synthase. Biochemistry, 41, 2002
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3HYD
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![BU of 3hyd by Molmil](/molmil-images/mine/3hyd) | |
4TXR
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![BU of 4txr by Molmil](/molmil-images/mine/4txr) | |
1NQJ
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![BU of 1nqj by Molmil](/molmil-images/mine/1nqj) | CRYSTAL STRUCTURE OF CLOSTRIDIUM HISTOLYTICUM COLG COLLAGENASE COLLAGEN-BINDING DOMAIN 3B AT 1.0 ANGSTROM RESOLUTION IN ABSENCE OF CALCIUM | Descriptor: | CHLORIDE ION, LITHIUM ION, class 1 collagenase | Authors: | Wilson, J.J, Matsushita, O, Okabe, A, Sakon, J. | Deposit date: | 2003-01-21 | Release date: | 2003-04-15 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | A bacterial collagen-binding domain with novel calcium-binding motif
controls domain orientation Embo J., 22, 2003
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5WHP
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![BU of 5whp by Molmil](/molmil-images/mine/5whp) | Crystal structure of the segment, NFGTFS, from the A315T familial variant of the low complexity domain of TDP-43, residues 312-317 | Descriptor: | Segment of TAR DNA-binding protein 43 | Authors: | Guenther, E.L, Sawaya, M.R, Eisenberg, D.S. | Deposit date: | 2017-07-17 | Release date: | 2018-05-23 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Atomic structures of TDP-43 LCD segments and insights into reversible or pathogenic aggregation. Nat. Struct. Mol. Biol., 25, 2018
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6QLN
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![BU of 6qln by Molmil](/molmil-images/mine/6qln) | Galectin-3C in complex with fluoroaryl triazole monothiogalactoside derivative 2 | Descriptor: | (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol, Galectin-3 | Authors: | Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T. | Deposit date: | 2019-02-01 | Release date: | 2019-07-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Structure and Energetics of Ligand-Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides: Insight into Solvation Effects and Multipolar Interactions. Chemmedchem, 14, 2019
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8TSX
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![BU of 8tsx by Molmil](/molmil-images/mine/8tsx) | |
3E7R
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![BU of 3e7r by Molmil](/molmil-images/mine/3e7r) | X-ray Crystal Structure of Racemic Plectasin | Descriptor: | Plectasin | Authors: | Mandal, K, Pentelute, B.L, Tereshko, V, Kossiakoff, A.A, Kent, S.B.H. | Deposit date: | 2008-08-18 | Release date: | 2009-06-09 | Last modified: | 2012-03-28 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Racemic crystallography of synthetic protein enantiomers used to determine the X-ray structure of plectasin by direct methods Protein Sci., 18, 2009
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3I34
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![BU of 3i34 by Molmil](/molmil-images/mine/3i34) | Proteinase K by LB Nanotemplate Method after high X-Ray dose on ID14-2 Beamline at ESRF | Descriptor: | CALCIUM ION, MERCURY (II) ION, Proteinase K | Authors: | Pechkova, E, Tripathi, S.K, Ravelli, R, McSweeney, S, Nicolini, C. | Deposit date: | 2009-06-30 | Release date: | 2010-06-30 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Radiation damage study of Proteinase K at ID14-2 beamline at ESRF To be Published
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7FW9
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![BU of 7fw9 by Molmil](/molmil-images/mine/7fw9) | Crystal Structure of human FABP4 in complex with 2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclopentene-1-carboxylic acid | Descriptor: | 2-{[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid, Fatty acid-binding protein, adipocyte, ... | Authors: | Ehler, A, Benz, J, Obst, U, Ceccarelli-Simona, M, Rudolph, M.G. | Deposit date: | 2023-04-27 | Release date: | 2023-06-14 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Crystal Structure of a human FABP4 complex To be published
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5RS9
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![BU of 5rs9 by Molmil](/molmil-images/mine/5rs9) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000007636250 | Descriptor: | 6,7-dihydro-5H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidin-8-amine, Non-structural protein 3 | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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5RT7
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![BU of 5rt7 by Molmil](/molmil-images/mine/5rt7) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000015442276 | Descriptor: | 1H-PYRROLO[2,3-B]PYRIDINE, Non-structural protein 3 | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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5RTO
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![BU of 5rto by Molmil](/molmil-images/mine/5rto) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000388302 | Descriptor: | 4-PIPERIDINO-PIPERIDINE, Non-structural protein 3 | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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5RU6
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![BU of 5ru6 by Molmil](/molmil-images/mine/5ru6) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000001442764 | Descriptor: | Non-structural protein 3, naphthalene-2-carboximidamide | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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5RUO
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![BU of 5ruo by Molmil](/molmil-images/mine/5ruo) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000001683100 | Descriptor: | 4-chloro-1H-indole-2-carboxylic acid, Non-structural protein 3 | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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5RTJ
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![BU of 5rtj by Molmil](/molmil-images/mine/5rtj) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000332752 | Descriptor: | Non-structural protein 3, P-HYDROXYBENZOIC ACID | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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5RTY
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![BU of 5rty by Molmil](/molmil-images/mine/5rty) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000157088 | Descriptor: | 4-HYDROXYBENZAMIDE, Non-structural protein 3 | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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