PDB: 30476 resultsInfo pagesStatus searchChemie searchBIRD

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5QK1	PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z2027049478 Descriptor: 1,2-ETHANEDIOL, 5-(1,3-thiazol-2-yl)-1H-1,2,4-triazole, 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 (1.49 Å) Cite: PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
5QKI	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A2_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 (2.304 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QKT	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A9_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 (1.896 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QLE	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure C2_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 (1.954 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QLR	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure D10_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 (1.972 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QM3	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure E1_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 (1.982 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QMH	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure F11_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 (2.079 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QMY	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure G4_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 (2.217 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5Q6D	PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 150) 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
5Q6U	PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 167) 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 (1.33 Å) Cite: PanDDA analysis group deposition To Be Published
5Q7A	PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 183) 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 (1.39 Å) Cite: PanDDA analysis group deposition To Be Published
5Q7Q	PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 199) 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 (1.76 Å) Cite: PanDDA analysis group deposition To Be Published
5QGQ	PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with OX-65 Descriptor: 3-methyl-2-[(pyridin-3-yl)oxy]cyclopenta-2,4-dien-1-one, 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 (1.95 Å) Cite: PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
5Q86	PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 215) 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 (1.31 Å) Cite: PanDDA analysis group deposition To Be Published
5Q8L	PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 231) 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 (1.42 Å) Cite: PanDDA analysis group deposition To Be Published
5QH3	PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NUOOA000191 Descriptor: 2-(2,4-difluorophenyl)-N-(pyridin-3-yl)acetamide, 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 (1.65 Å) Cite: PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
5Q93	PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 249) 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 (1.68 Å) Cite: PanDDA analysis group deposition To Be Published
5Q9I	PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 264) 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 (1.46 Å) Cite: PanDDA analysis group deposition To Be Published
5QHG	PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NU000442a Descriptor: 2-{3-[(2R)-1-acryloylpyrrolidin-2-yl]phenyl}-N-(3-chlorophenyl)acetamide, 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 (1.92 Å) Cite: PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
5Q9X	PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 279) 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
5QAE	OXA-48 IN COMPLEX WITH COMPOUND 8b Descriptor: 1,2-ETHANEDIOL, 3-(3-fluorophenyl)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 (2.1 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
5QHU	PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMSOA000341b Descriptor: CHLORIDE ION, DIMETHYL SULFOXIDE, N-(2-hydroxyphenyl)acetamide, ... 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
5QAV	OXA-48 IN COMPLEX WITH COMPOUND 26b Descriptor: 1,2-ETHANEDIOL, 3-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)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 (1.72 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
5QIC	PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of HAO1 in complex with Z30620520 Descriptor: FLAVIN MONONUCLEOTIDE, Hydroxyacid oxidase 1, cyclopropyl-[4-(4-fluorophenyl)piperazin-1-yl]methanone 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 (1.34 Å) Cite: PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
5QIU	Covalent fragment group deposition -- Crystal Structure of OUTB2 in complex with PCM-0103011 Descriptor: 1,2-ETHANEDIOL, N-{3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-yl}acetamide, UNKNOWN LIGAND, ... 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 (1.56 Å) Cite: Covalent fragment group deposition To Be Published

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