5RTX
 
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000090873 | | Descriptor: | 3,5-dichlorobenzene-1-sulfonamide, 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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5RUD
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000008615114 | | Descriptor: | 4-chloro-1,3-benzothiazol-2-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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5RUW
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000045014941 | | Descriptor: | 3-{[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}benzoic 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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5RVC
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000933940912 | | Descriptor: | (1R,5R)-N-methyl-N-(1H-pyrazol-4-yl)bicyclo[3.1.0]hexane-1-carboxamide, 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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6ZFJ
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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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5D14
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6Q5O
 | | Crystal structure of a CC-Hex mutant that forms an antiparallel four-helix coiled coil CC-Hex*-LL | | Descriptor: | CC-Hex*-LL | | Authors: | Rhys, G.G, Wood, C.W, Beesley, J.L, Brady, R.L, Woolfson, D.N. | | Deposit date: | 2018-12-09 | | Release date: | 2019-05-22 | | Last modified: | 2019-06-19 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Navigating the Structural Landscape of De Novo alpha-Helical Bundles.
J.Am.Chem.Soc., 141, 2019
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5RU1
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000034687 | | Descriptor: | DIPHENYLACETIC 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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5RUI
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000332651 | | Descriptor: | Non-structural protein 3, isoquinolin-1(2H)-one | | 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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1VTT
 | | GT Wobble Base-Pairing in Z-DNA at 1.0 Angstrom Atomic Resolution: The Crystal Structure of d(CGCGTG) | | Descriptor: | DNA (5'-D(*CP*GP*CP*GP*TP*G)-3') | | Authors: | Ho, P.S, Frederick, C.A, Quigley, G.J, Van Der Marel, G.A, Van Boom, J.H, Wang, A.H.-J, Rich, A. | | Deposit date: | 1988-08-18 | | Release date: | 2011-07-13 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | GT Wobble Base-Pairing in Z-DNA at 1.0 Angstrom Atomic Resolution: The Crystal Structure of d(CGCGTG)
Embo J., 4, 1985
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5RUX
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000002020050 | | Descriptor: | 1,3-dihydro-2H-indol-2-one, 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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5RVF
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000082473428_N3 | | Descriptor: | 3-{[(2R)-oxolan-2-yl]methyl}-3H-purin-6-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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6ZAT
 | | Nitrite-bound copper nitrite reductase from Bradyrhizobium sp. ORS 375 (two-domain) at 1.0 A resolution (unrestrained full matrix refinement by SHELX) | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, COPPER (II) ION, Copper-containing nitrite reductase, ... | | Authors: | Rose, S.L, Antonyuk, S.V, Sasaki, D, Yamashita, K, Hirata, K, Ueno, G, Ago, H, Eady, R.R, Tosha, T, Yamamoto, M, Hasnain, S.S. | | Deposit date: | 2020-06-05 | | Release date: | 2021-01-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | An unprecedented insight into the catalytic mechanism of copper nitrite reductase from atomic-resolution and damage-free structures.
Sci Adv, 7, 2021
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5RSJ
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000089254160_N3 | | Descriptor: | 3-[(2-methyl-1,3-thiazol-4-yl)methyl]-3H-purin-6-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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5RT0
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000002582714 | | Descriptor: | 6-methyl-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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5RTH
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000156863 | | Descriptor: | 3-chlorobenzoate, 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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1DJ6
 | | COMPLEX OF A Z-DNA HEXAMER, D(CG)3, WITH SYNTHETIC POLYAMINE AT ROOM TEMPERATURE | | Descriptor: | 5'-D(*CP*GP*CP*GP*CP*G)-3', MAGNESIUM ION, N,N'-BIS(2-AMINOETHYL)-1,2-ETHANEDIAMINE | | Authors: | Ohishi, H, Tomita, K.-i, Nakanishi, I, Ohtsuchi, M, Hakoshima, T, Rich, A. | | Deposit date: | 1999-12-01 | | Release date: | 1999-12-18 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | The crystal structure of N1-[2-(2-amino-ethylamino)-ethyl]-ethane-1,2-diamine (polyamines) binding to the minor groove of d(CGCGCG)2, hexamer at room temperature
FEBS Lett., 523, 2002
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5RTZ
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000404062 | | Descriptor: | 3-FLUORO-4-HYDROXYBENZOIC 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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1W3M
 | | Crystal structure of tsushimycin | | Descriptor: | CALCIUM ION, CHLORIDE ION, Delta-3isotetradecenoic acid, ... | | Authors: | Bunkoczi, G, Vertesy, L, Sheldrick, G.M. | | Deposit date: | 2004-07-16 | | Release date: | 2005-07-27 | | Last modified: | 2019-05-22 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Structure of the lipopeptide antibiotic tsushimycin.
Acta Crystallogr. D Biol. Crystallogr., 61, 2005
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5RUF
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000016989831 | | Descriptor: | 6-chloro-1,3-benzothiazol-2-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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5RUV
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000019015194 | | Descriptor: | 1-(pyridin-2-yl)-1,4-diazepane, 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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5RVB
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000014419577 | | Descriptor: | 2-aminopteridine-4,7(3H,8H)-dione, 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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4ZGF
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7QUA
 | | Duplex RNA containing Xanthosine-Cytosine base pairs | | Descriptor: | MAGNESIUM ION, RNA (5'-R(*CP*GP*CP*GP*(XAN)P*AP*UP*UP*AP*GP*CP*G)-3'), SODIUM ION | | Authors: | Ennifar, E, Micura, R. | | Deposit date: | 2022-01-17 | | Release date: | 2023-01-25 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Towards a comprehensive understanding of RNA deamination: synthesis and properties of xanthosine-modified RNA.
Nucleic Acids Res., 50, 2022
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