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5QJ6	PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z1614545742 Descriptor: 1,2-ETHANEDIOL, ADP-sugar pyrophosphatase, MAGNESIUM ION, ... Authors: Dubianok, Y, Collins, P, Krojer, T, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, Huber, K, von Delft, F. Deposit date: 2018-10-31 Release date: 2018-12-19 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.65 Å) Cite: PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
5QJJ	PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z24758179 Descriptor: 1,2-ETHANEDIOL, ADP-sugar pyrophosphatase, CHLORIDE ION, ... Authors: Dubianok, Y, Collins, P, Krojer, T, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, Huber, K, von Delft, F. Deposit date: 2018-10-31 Release date: 2018-12-19 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.71 Å) Cite: PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
5QGL	PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with FMOPL000275a Descriptor: 3,4,5-trimethoxybenzoic acid, ACETATE ION, DIMETHYL SULFOXIDE, ... Authors: Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. Deposit date: 2018-05-15 Release date: 2019-03-27 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (2.27 Å) Cite: PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
5QJY	PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z94597856 Descriptor: 1,2-ETHANEDIOL, ADP-sugar pyrophosphatase, CHLORIDE ION, ... Authors: Dubianok, Y, Collins, P, Krojer, T, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, Huber, K, von Delft, F. Deposit date: 2018-10-31 Release date: 2018-12-19 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.77 Å) Cite: PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
5QGX	PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NUOOA000155 Descriptor: ACETATE ION, DIMETHYL SULFOXIDE, N-(3-chlorophenyl)-2-(4-methoxyphenyl)acetamide, ... Authors: Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. Deposit date: 2018-05-15 Release date: 2019-03-27 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (1.61 Å) Cite: PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
5QKD	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A10_1) Descriptor: Thiol:disulfide interchange protein Authors: Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. Deposit date: 2019-01-27 Release date: 2020-02-05 Last modified: 2020-07-22 Method: X-RAY DIFFRACTION (2.113 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QHA	PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with PCM-0102951 Descriptor: ACETATE ION, N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]acetamide, Peroxisomal coenzyme A diphosphatase NUDT7 Authors: Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. Deposit date: 2018-09-21 Release date: 2019-03-27 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (1.57 Å) Cite: PanDDA analysis group deposition To Be Published
5QKR	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A7_2) Descriptor: Thiol:disulfide interchange protein Authors: Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. Deposit date: 2019-01-27 Release date: 2020-02-05 Last modified: 2020-07-22 Method: X-RAY DIFFRACTION (2.502 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QHW	PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMOPL000347a Descriptor: 2-methyl-~{N}-(2-methylpropyl)imidazo[1,2-a]pyridine-3-carboxamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... Authors: Schuller, M, Talon, R, Krojer, T, Brandao-Neto, J, Douangamath, A, Zhang, R, von Delft, F, Schuler, H, Kessler, B, Knapp, S, Bountra, C, Arrowsmith, C.H, Edwards, A, Elkins, J. Deposit date: 2018-05-21 Release date: 2019-04-10 Method: X-RAY DIFFRACTION (1.12 Å) Cite: PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
8DKH	Polymorphism in SARS-CoV-2 Nsp5 main protease reveals differences in cleavage of viral and host substrates Descriptor: 3C-like proteinase nsp5 Authors: Lu, J, Khan, M.B, Young, H.S, Lemieux, M.J. Deposit date: 2022-07-05 Release date: 2023-05-03 Last modified: 2024-05-01 Method: X-RAY DIFFRACTION (1.95 Å) Cite: SARS-CoV-2 M pro Protease Variants of Concern Display Altered Viral Substrate and Cell Host Target Galectin-8 Processing but Retain Sensitivity toward Antivirals. Acs Cent.Sci., 9, 2023
5QL7	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure B8_1) Descriptor: Thiol:disulfide interchange protein Authors: Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. Deposit date: 2019-01-27 Release date: 2020-02-05 Last modified: 2020-07-22 Method: X-RAY DIFFRACTION (2.15 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QIH	PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of HAO1 in complex with Z2697514548 Descriptor: 1-methylindazole-3-carboxamide, FLAVIN MONONUCLEOTIDE, Hydroxyacid oxidase 1 Authors: MacKinnon, S, Bezerra, G.A, Krojer, T, Bradley, A.R, Talon, R, Brandao-Neto, J, Douangamath, A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Brennan, P.E, Yue, W.W. Deposit date: 2018-05-22 Release date: 2018-07-18 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.33 Å) Cite: PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
5QLO	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure D1_3) Descriptor: Thiol:disulfide interchange protein Authors: Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. Deposit date: 2019-01-27 Release date: 2020-02-05 Last modified: 2020-07-22 Method: X-RAY DIFFRACTION (2.366 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QM6	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure E12_1) Descriptor: Thiol:disulfide interchange protein Authors: Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. Deposit date: 2019-01-27 Release date: 2020-02-05 Last modified: 2020-07-22 Method: X-RAY DIFFRACTION (2.298 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
8DKJ	Polymorphism in SARS-CoV-2 Nsp5 main protease reveals differences in cleavage of viral and host substrates Descriptor: 3C-like proteinase nsp5 Authors: Lu, J, Khan, M.B, Young, H.S, Lemieux, M.J. Deposit date: 2022-07-05 Release date: 2023-05-03 Last modified: 2024-05-01 Method: X-RAY DIFFRACTION (2.11 Å) Cite: SARS-CoV-2 M pro Protease Variants of Concern Display Altered Viral Substrate and Cell Host Target Galectin-8 Processing but Retain Sensitivity toward Antivirals. Acs Cent.Sci., 9, 2023
5QML	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure F3_1) Descriptor: Thiol:disulfide interchange protein Authors: Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. Deposit date: 2019-01-27 Release date: 2020-02-05 Last modified: 2020-07-22 Method: X-RAY DIFFRACTION (2.195 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
8DKL	Polymorphism in SARS-CoV-2 Nsp5 main protease reveals differences in cleavage of viral and host substrates Descriptor: 3C-like proteinase nsp5 Authors: Lu, J, Khan, M.B, Young, H.S, Lemieux, M.J. Deposit date: 2022-07-05 Release date: 2023-05-03 Last modified: 2024-05-01 Method: X-RAY DIFFRACTION (1.9 Å) Cite: SARS-CoV-2 M pro Protease Variants of Concern Display Altered Viral Substrate and Cell Host Target Galectin-8 Processing but Retain Sensitivity toward Antivirals. Acs Cent.Sci., 9, 2023
5QJG	PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z44567722 Descriptor: 1,2-ETHANEDIOL, ADP-sugar pyrophosphatase, CHLORIDE ION, ... Authors: Dubianok, Y, Collins, P, Krojer, T, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, Huber, K, von Delft, F. Deposit date: 2018-10-31 Release date: 2018-12-19 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.57 Å) Cite: PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
5QN1	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure G6_3) Descriptor: Thiol:disulfide interchange protein Authors: Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. Deposit date: 2019-01-27 Release date: 2020-02-05 Last modified: 2020-07-22 Method: X-RAY DIFFRACTION (2.199 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QJV	PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z281802060 Descriptor: 1,2-ETHANEDIOL, 4-methoxy-N-methylpyrimidin-2-amine, ADP-sugar pyrophosphatase, ... Authors: Dubianok, Y, Collins, P, Krojer, T, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, Huber, K, von Delft, F. Deposit date: 2018-10-31 Release date: 2018-12-19 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.61 Å) Cite: PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
5QNG	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure HATU_1) Descriptor: Thiol:disulfide interchange protein Authors: Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. Deposit date: 2019-01-27 Release date: 2020-02-05 Last modified: 2020-07-22 Method: X-RAY DIFFRACTION (1.897 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QKB	Ground-state model of NUDT5 and corresponding apo datasets for PanDDA analysis Descriptor: 1,2-ETHANEDIOL, ADP-sugar pyrophosphatase, CHLORIDE ION, ... Authors: Dubianok, Y, Collins, P, Krojer, T, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, Huber, K, von Delft, F. Deposit date: 2018-12-07 Release date: 2020-04-29 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.58 Å) Cite: PanDDA analysis group deposition of ground-state model To Be Published
5QNW	Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_22) Descriptor: Thiol:disulfide interchange protein Authors: Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. Deposit date: 2019-01-27 Release date: 2020-02-05 Last modified: 2020-07-22 Method: X-RAY DIFFRACTION (1.883 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QL2	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure B4_1) Descriptor: Thiol:disulfide interchange protein Authors: Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. Deposit date: 2019-01-27 Release date: 2020-02-05 Last modified: 2020-07-22 Method: X-RAY DIFFRACTION (2.111 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QOD	Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_6) Descriptor: Thiol:disulfide interchange protein Authors: Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. Deposit date: 2019-01-27 Release date: 2020-02-05 Last modified: 2020-07-22 Method: X-RAY DIFFRACTION (1.908 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020

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