PDB: 30476 resultsInfo pagesStatus searchChemie searchBIRD

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5QI2	PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMOPL000110a Descriptor: 1-methyl-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea, 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 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.08 Å) Cite: PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
5QIP	Covalent fragment group deposition -- Crystal Structure of OUTB2 in complex with PCM-0102153 Descriptor: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, 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 (1.63 Å) Cite: Covalent fragment group deposition To Be Published
5QIV	Covalent fragment group deposition -- Crystal Structure of OUTB2 in complex with PCM-0102998 Descriptor: 1,2-ETHANEDIOL, N'-acetyl-2-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]acetohydrazide, 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 (1.39 Å) Cite: Covalent fragment group deposition To Be Published
5QJC	PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z755044716 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 (1.47 Å) Cite: PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
5QJH	PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z375990520 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 (2.03 Å) Cite: PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
5QJN	PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z1439422127 Descriptor: (2S,3R)-2,3-dimethyl-4-(3-methyl-1,2,4-thiadiazol-5-yl)morpholine, 1,2-ETHANEDIOL, 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: 2018-11-12 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
5QJW	PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z198194396 Descriptor: 1,2-ETHANEDIOL, 4-(furan-2-carbonyl)piperazine-1-carboxamide, 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 (1.57 Å) Cite: PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
5QK4	PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z44590919 Descriptor: 1,2-ETHANEDIOL, 4-acetyl-N-ethylpiperazine-1-carboxamide, 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 (1.62 Å) Cite: PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
5QKE	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A11_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 (2.117 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QKV	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure B1_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 (2.14 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QKJ	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A3_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 (2.129 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QLB	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure C10_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
5QKX	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure B10_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 (2.005 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QLV	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure D2_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 (2.341 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QMA	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure E5_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 (2.136 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QLC	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure C11_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 (2.214 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QMP	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure F7_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 (2.005 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QLQ	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure D1_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 (1.866 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QN7	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure H1_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 (2.136 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QM5	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure E11_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 (2.008 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QNN	Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_14) 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 (1.787 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QMJ	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure F12_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 (2.304 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QO3	Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_31) 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 (1.728 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QMX	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure G3_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 (1.918 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QON	PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with FMOPL000446a Descriptor: 1,2-ETHANEDIOL, ACETATE ION, DCP2 (NUDT20), ... Authors: Nelson, E.R, Velupillai, S, Talon, R, Collins, P.M, Krojer, T, Wang, D, Brandao-Neto, J, Douangamath, A, Burgess-Brown, N, Arrowsmith, C.H, Bountra, C, Huber, K, von Delft, F. Deposit date: 2019-02-22 Release date: 2019-05-08 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.8 Å) Cite: PanDDA analysis group deposition To Be Published

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