PDB: 30476 resultsInfo pagesStatus searchChemie searchBIRD

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5QKK	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A4_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 (2.075 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QKZ	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure B12_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 (2.381 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QLD	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure C12_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 (2.125 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QLT	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure D12_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 (2.402 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QM8	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure E3_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 (1.959 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QMN	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure F5_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 (1.976 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QN2	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure G6_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 (2.3 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QNH	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure Phaux_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 (2.211 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QNZ	Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_25) 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 (1.792 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QOE	Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_7) 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 (1.67 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5Q8F	PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 224) Descriptor: DCLRE1A, MALONATE ION, NICKEL (II) ION Authors: Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. Deposit date: 2017-05-25 Release date: 2018-08-08 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.36 Å) Cite: PanDDA analysis group deposition To Be Published
5Q8S	PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 238) Descriptor: DCLRE1A, MALONATE ION, NICKEL (II) ION Authors: Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. Deposit date: 2017-05-25 Release date: 2018-08-08 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.61 Å) Cite: PanDDA analysis group deposition To Be Published
8DKZ	Polymorphism in SARS-CoV-2 Nsp5 main protease reveals differences in cleavage of viral and host substrates Descriptor: 3C-like proteinase nsp5 Authors: Khan, M.B, Lu, J, Young, H.S, Lemieux, M.J. Deposit date: 2022-07-06 Release date: 2023-04-26 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (3 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
5Q9A	PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 256) Descriptor: DCLRE1A, MALONATE ION, NICKEL (II) ION Authors: Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. Deposit date: 2017-05-25 Release date: 2018-08-08 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.67 Å) Cite: PanDDA analysis group deposition To Be Published
5Q9P	PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 271) Descriptor: DCLRE1A, MALONATE ION, NICKEL (II) ION Authors: Newman, J.A, Aitkenhead, H, Lee, S.Y, Kupinska, K, Burgess-Brown, N, Tallon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. Deposit date: 2017-05-25 Release date: 2018-08-08 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.48 Å) Cite: PanDDA analysis group deposition To Be Published
8DJJ	Polymorphism in SARS-CoV-2 Nsp5 main protease reveals differences in cleavage of viral and host substrates Descriptor: 3C-like proteinase nsp5 Authors: Khan, M.B, Lu, J, Young, H.S, Lemieux, M.J. Deposit date: 2022-06-30 Release date: 2023-04-26 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (2.51 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
5QA8	OXA-48 IN COMPLEX WITH COMPOUND 4c Descriptor: 3-(4-hydroxyphenyl)benzoic acid, Beta-lactamase, CHLORIDE ION Authors: Lund, B.A, Leiros, H.K.S. Deposit date: 2017-07-11 Release date: 2018-01-10 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (2.5 Å) Cite: A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design. Eur J Med Chem, 145, 2018
5QAK	OXA-48 IN COMPLEX WITH COMPOUND 14 Descriptor: 1,2-ETHANEDIOL, 3-[3-(dimethylamino)phenyl]benzoic acid, Beta-lactamase, ... Authors: Lund, B.A, Leiros, H.K.S. Deposit date: 2017-07-11 Release date: 2018-01-10 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (1.9 Å) Cite: A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design. Eur J Med Chem, 145, 2018
5QB1	OXA-48 IN COMPLEX WITH COMPOUND 36 Descriptor: 1,2-ETHANEDIOL, 3,5-bis(3-acetamidophenyl)benzoic acid, Beta-lactamase, ... Authors: Lund, B.A, Leiros, H.K.S. Deposit date: 2017-07-11 Release date: 2018-01-10 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (1.8 Å) Cite: A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design. Eur J Med Chem, 145, 2018
8DI3	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: 2022-06-28 Release date: 2023-05-03 Last modified: 2024-05-01 Method: X-RAY DIFFRACTION (1.5 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
8DKK	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 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
5QHI	PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human FAM83B in complex with FMOPL000271a Descriptor: 1,2-ETHANEDIOL, IODIDE ION, Protein FAM83B, ... Authors: Pinkas, D.M, Bufton, J.C, Fox, A.E, Talon, R, Krojer, T, Douangamath, A, Collins, P, Zhang, R, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Bullock, A.N. Deposit date: 2018-05-18 Release date: 2018-12-19 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.73 Å) Cite: PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
8DK8	Polymorphism in SARS-CoV-2 Nsp5 main protease reveals differences in cleavage of viral and host substrates Descriptor: 3C-like proteinase nsp5 Authors: Khan, M.B, Lu, J, Young, H.S, Lemieux, M.J. Deposit date: 2022-07-04 Release date: 2023-05-17 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (2.6 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
5QI0	PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMOPL000352a Descriptor: CHLORIDE ION, DIMETHYL SULFOXIDE, Poly [ADP-ribose] polymerase 14, ... 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 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.05 Å) Cite: PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
5QIW	Covalent fragment group deposition -- Crystal Structure of OUTB2 in complex with PCM-0102660 Descriptor: N-[(E)-(4-methylphenyl)methylidene]acetamide, UNKNOWN LIGAND, Ubiquitin thioesterase OTUB2 Authors: Sethi, R, Douangamath, A, Resnick, E, Bradley, A.R, Collins, P, Brandao-Neto, J, Talon, R, Krojer, T, Bountra, C, Arrowsmith, C.H, Edwards, A, London, N, von Delft, F. Deposit date: 2018-08-10 Release date: 2019-12-18 Method: X-RAY DIFFRACTION (1.71 Å) Cite: Covalent fragment group deposition To Be Published

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