5RAS
 
 | | PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with XS036302b | | Descriptor: | 2-(4-phenylpiperidin-1-yl)ethanoic acid, CHLORIDE ION, Lysine-specific demethylase 3B, ... | | Authors: | Snee, M, Nowak, R, Johansson, C, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Oppermann, U. | | Deposit date: | 2020-03-16 | | Release date: | 2020-04-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | PanDDA analysis group deposition of Human JMJD1B screened against the DSPL Fragment Library
To Be Published
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7YUG
 | | Structure of human BANP BEN domain | | Descriptor: | 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, BROMIDE ION, CHLORIDE ION, ... | | Authors: | Zhang, J, Xiao, Y.Q, Chen, Y.X, Liu, K, Min, J.R. | | Deposit date: | 2022-08-17 | | Release date: | 2023-04-26 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Structural insights into DNA recognition by the BEN domain of the transcription factor BANP.
J.Biol.Chem., 299, 2023
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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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7ZD2
 | | Crystal structure of Pseudomonas aeruginosa S-adenosyl-L-homocysteine hydrolase inhibited by Co2+ ions. | | Descriptor: | 1,3-PROPANDIOL, 1,4-BUTANEDIOL, ADENOSINE, ... | | Authors: | Malecki, P.H, Gawel, M, Brzezinski, K. | | Deposit date: | 2022-03-29 | | Release date: | 2023-04-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Crystal structure of Pseudomonas aeruginosa S-adenosyl-L-homocysteine hydrolase inhibited by Co2+ ions.
To Be Published
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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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5H9D
 | | Crystal structure of Heptaprenyl Diphosphate Synthase from Staphylococcus aureus | | Descriptor: | C-terminal peptide from Heptaprenyl diphosphate synthase (HEPPP synthase) subunit 1 family protein, Farnesyl pyrophosphate synthetase, Heptaprenyl diphosphate synthase (HEPPP synthase) subunit 1 family protein, ... | | Authors: | Wei, H.L, Liu, W.D, Zheng, Y.Y, Ko, T.P, Chen, C.C, Guo, R.T. | | Deposit date: | 2015-12-28 | | Release date: | 2016-12-28 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Structure, Function, and Inhibition of Staphylococcus aureus Heptaprenyl Diphosphate Synthase
ChemMedChem, 11, 2016
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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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7YUL
 | | Crystal structure of human BEND6 BEN domain in complex with DNA | | Descriptor: | BEN domain-containing protein 6, DNA (5'-D(*CP*TP*CP*TP*CP*GP*CP*GP*AP*GP*AP*G)-3'), GLYCOLIC ACID | | Authors: | Liu, K, Xiao, Y.Q, Zhang, J, Min, J.R. | | Deposit date: | 2022-08-17 | | Release date: | 2023-04-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Structural insights into DNA recognition by the BEN domain of the transcription factor BANP.
J.Biol.Chem., 299, 2023
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5RBP
 | | PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library B03a | | Descriptor: | 2-[(1~{S})-1-azanylpropyl]phenol, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | | Deposit date: | 2020-03-24 | | Release date: | 2020-06-03 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5RC4
 | | PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library F04a | | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | Authors: | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | | Deposit date: | 2020-03-24 | | Release date: | 2020-06-03 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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7YQB
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5RCV
 | | PanDDA analysis group deposition -- Endothiapepsin ground state model 17 | | Descriptor: | Endothiapepsin | | Authors: | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | | Deposit date: | 2020-03-24 | | Release date: | 2020-06-03 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (0.95 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5HAW
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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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2RN5
 | | Humal Insulin Mutant B31Lys-B32Arg | | Descriptor: | Insulin | | Authors: | Bocian, W, Kozerski, L. | | Deposit date: | 2007-12-06 | | Release date: | 2008-10-28 | | Last modified: | 2022-03-16 | | Method: | SOLUTION NMR | | Cite: | NMR structure of biosynthetic engineered human insulin monomer B31(Lys)-B32(Arg) in water/acetonitrile solution. Comparison with the solution structure of native human insulin monomer
Biopolymers, 89, 2008
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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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5H65
 | | Crystal structure of human POT1 and TPP1 | | Descriptor: | Adrenocortical dysplasia protein homolog, Protection of telomeres protein 1, ZINC ION | | Authors: | Chen, C, Wu, J, Lei, M. | | Deposit date: | 2016-11-10 | | Release date: | 2017-05-31 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural insights into POT1-TPP1 interaction and POT1 C-terminal mutations in human cancer.
Nat Commun, 8, 2017
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5RD8
 | | PanDDA analysis group deposition -- Endothiapepsin ground state model 30 | | Descriptor: | ACETATE ION, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ... | | Authors: | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | | Deposit date: | 2020-03-24 | | Release date: | 2020-06-03 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (0.98 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5REB
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2856434899 | | Descriptor: | 1-[(thiophen-3-yl)methyl]piperidin-4-ol, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RVR
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000016052862 | | Descriptor: | 1H-indazole, Non-structural protein 3 | | Authors: | Correy, G.C, Young, I.D, Thompson, M.C, Fraser, J.S. | | Deposit date: | 2020-10-02 | | Release date: | 2020-12-16 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.04 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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7YUN
 | | Crystal structure of human BEND6 BEN domain in complex with methylated DNA | | Descriptor: | BEN domain-containing protein 6, DNA (5'-D(*CP*TP*CP*TP*CP*GP*(5CM)P*GP*AP*GP*AP*G)-3') | | Authors: | Liu, K, Xiao, Y.Q, Zhang, J, Min, J.R. | | Deposit date: | 2022-08-17 | | Release date: | 2023-05-03 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Structural insights into DNA recognition by the BEN domain of the transcription factor BANP.
J.Biol.Chem., 299, 2023
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5RW7
 | | INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z86622311 | | Descriptor: | 3-chloro-N-(1,2-oxazol-3-yl)benzamide, DIMETHYL SULFOXIDE, Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 | | Authors: | Bradshaw, W.J, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | | Deposit date: | 2020-10-30 | | Release date: | 2020-11-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.23 Å) | | Cite: | Regulation of inositol 5-phosphatase activity by the C2 domain of SHIP1 and SHIP2.
Structure, 2024
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1ISH
 | | Crystal Structure Analysis of BST-1/CD157 complexed with ethenoNADP | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ETHENO-NADP, bone marrow stromal cell antigen 1 | | Authors: | Yamamoto-Katayama, S, Ariyoshi, M, Ishihara, K, Hirano, T, Jingami, H, Morikawa, K. | | Deposit date: | 2001-12-05 | | Release date: | 2002-03-13 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystallographic studies on human BST-1/CD157 with ADP-ribosyl cyclase and NAD glycohydrolase activities.
J.Mol.Biol., 316, 2002
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5RWJ
 | | INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z2856434824 | | Descriptor: | 1-(4-fluorophenyl)-~{N}-[[(2~{R})-oxolan-2-yl]methyl]methanamine, DIMETHYL SULFOXIDE, PHOSPHATE ION, ... | | Authors: | Bradshaw, W.J, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | | Deposit date: | 2020-10-30 | | Release date: | 2020-11-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Regulation of inositol 5-phosphatase activity by the C2 domain of SHIP1 and SHIP2.
Structure, 2024
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