PDB: 30476 件ウェブページステータス検索Chemie searchBIRD

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5QSE	PanDDA analysis group deposition -- Crystal Structure of human Brachyury G177D variant in complex with Z2017168803 分子名称: (2S)-2-[(3-fluoropyridin-2-yl)(methyl)amino]propan-1-ol, T-box transcription factor T 著者 Newman, J.A, Gavard, A.E, Sherestha, L, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. 登録日 2019-05-25 公開日 2019-08-21 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (2.01 Å) 主引用文献 PanDDA analysis group deposition To Be Published
5Q7R	PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 200) 分子名称: DCLRE1A, MALONATE ION, NICKEL (II) ION 著者 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. 登録日 2017-05-25 公開日 2018-08-08 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.62 Å) 主引用文献 PanDDA analysis group deposition To Be Published
5QKQ	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A7_1) 分子名称: Thiol:disulfide interchange protein 著者 Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. 登録日 2019-01-27 公開日 2020-02-05 最終更新日 2020-07-22 実験手法 X-RAY DIFFRACTION (2.423 Å) 主引用文献 Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5Q87	PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 216) 分子名称: DCLRE1A, MALONATE ION, NICKEL (II) ION 著者 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. 登録日 2017-05-25 公開日 2018-08-08 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.34 Å) 主引用文献 PanDDA analysis group deposition To Be Published
5Q8N	PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 233) 分子名称: DCLRE1A, MALONATE ION, NICKEL (II) ION 著者 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. 登録日 2017-05-25 公開日 2018-08-08 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.41 Å) 主引用文献 PanDDA analysis group deposition To Be Published
5Q92	PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 248) 分子名称: DCLRE1A, MALONATE ION, NICKEL (II) ION 著者 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. 登録日 2017-05-25 公開日 2018-08-08 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (2.11 Å) 主引用文献 PanDDA analysis group deposition To Be Published
5QL6	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure B7_1) 分子名称: Thiol:disulfide interchange protein 著者 Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. 登録日 2019-01-27 公開日 2020-02-05 最終更新日 2020-07-22 実験手法 X-RAY DIFFRACTION (2.081 Å) 主引用文献 Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5Q9H	PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 263) 分子名称: DCLRE1A, MALONATE ION, NICKEL (II) ION 著者 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. 登録日 2017-05-25 公開日 2018-08-08 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.81 Å) 主引用文献 PanDDA analysis group deposition To Be Published
5Q9Z	PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 281) 分子名称: DCLRE1A, MALONATE ION, NICKEL (II) ION 著者 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. 登録日 2017-05-25 公開日 2018-08-08 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.77 Å) 主引用文献 PanDDA analysis group deposition To Be Published
5QLJ	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure C6_1) 分子名称: Thiol:disulfide interchange protein 著者 Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. 登録日 2019-01-27 公開日 2020-02-05 最終更新日 2020-07-22 実験手法 X-RAY DIFFRACTION (1.959 Å) 主引用文献 Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QAF	OXA-48 IN COMPLEX WITH COMPOUND 8c 分子名称: 1,2-ETHANEDIOL, 3-(4-fluorophenyl)benzoic acid, Beta-lactamase, ... 著者 Lund, B.A, Leiros, H.K.S. 登録日 2017-07-11 公開日 2018-01-10 最終更新日 2023-11-15 実験手法 X-RAY DIFFRACTION (2.15 Å) 主引用文献 A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design. Eur J Med Chem, 145, 2018
5QM1	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure D8_1) 分子名称: Thiol:disulfide interchange protein 著者 Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. 登録日 2019-01-27 公開日 2020-02-05 最終更新日 2020-07-22 実験手法 X-RAY DIFFRACTION (1.959 Å) 主引用文献 Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QAR	OXA-48 IN COMPLEX WITH COMPOUND 23a 分子名称: 3-[3-(2-acetamidoethyl)phenyl]benzoic acid, Beta-lactamase, CHLORIDE ION 著者 Lund, B.A, Leiros, H.K.S. 登録日 2017-07-11 公開日 2018-01-10 最終更新日 2023-11-15 実験手法 X-RAY DIFFRACTION (2.1 Å) 主引用文献 A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design. Eur J Med Chem, 145, 2018
5QMM	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure F4_1) 分子名称: Thiol:disulfide interchange protein 著者 Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. 登録日 2019-01-27 公開日 2020-02-05 最終更新日 2020-07-22 実験手法 X-RAY DIFFRACTION (1.961 Å) 主引用文献 Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QN3	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure G7_1) 分子名称: Thiol:disulfide interchange protein 著者 Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. 登録日 2019-01-27 公開日 2020-02-05 最終更新日 2020-07-22 実験手法 X-RAY DIFFRACTION (2.137 Å) 主引用文献 Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QNL	Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_12) 分子名称: Thiol:disulfide interchange protein 著者 Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. 登録日 2019-01-27 公開日 2020-02-05 最終更新日 2020-07-22 実験手法 X-RAY DIFFRACTION (1.752 Å) 主引用文献 Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QO0	Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_26) 分子名称: Thiol:disulfide interchange protein 著者 Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J. 登録日 2019-01-27 公開日 2020-02-05 最終更新日 2020-07-22 実験手法 X-RAY DIFFRACTION (1.832 Å) 主引用文献 Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QOH	PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with XST00000847b 分子名称: 1,2-ETHANEDIOL, ACETATE ION, DCP2 (NUDT20), ... 著者 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. 登録日 2019-02-22 公開日 2019-05-08 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.93 Å) 主引用文献 PanDDA analysis group deposition To Be Published
5QPK	PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000586a 分子名称: ACETATE ION, Farnesyl diphosphate synthase, SULFATE ION, ... 著者 Petrick, J.K, Nelson, E.R, Muenzker, L, Krojer, T, Douangamath, A, Brandao-Neto, J, von Delft, F, Dekker, C, Jahnke, W. 登録日 2019-03-12 公開日 2020-04-29 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.5 Å) 主引用文献 PanDDA analysis group deposition - FPPS screened against the DSI Fragment Library To Be Published
5QQC	Crystal Structure of T. cruzi FPPS after initial refinement with no ligand modelled (structure $n) 分子名称: ACETATE ION, Farnesyl diphosphate synthase, MAGNESIUM ION, ... 著者 Petrick, J.K, Nelson, E.R, Muenzker, L, Krojer, T, Douangamath, A, Brandao-Neto, J, von Delft, F, Dekker, C, Jahnke, W. 登録日 2019-03-14 公開日 2020-04-29 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.62 Å) 主引用文献 PanDDA analysis group deposition of ground-state model - FPPS screened against the DSI Fragment Library To Be Published
5QQY	PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z2856434899 分子名称: 1-[(2,5-dihydrothiophen-3-yl)methyl]piperidin-4-ol, 5-aminolevulinate synthase, erythroid-specific, ... 著者 Bezerra, G.A, Foster, W, Bailey, H, Shrestha, L, Krojer, T, Talon, R, Brandao-Neto, J, Douangamath, A, Nicola, B.B, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Brennan, P.E, Yue, W.W. 登録日 2019-05-22 公開日 2019-08-07 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.49 Å) 主引用文献 PanDDA analysis group deposition To Be Published
5QGH	PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with FMOPL000420a 分子名称: (2R)-N-(1,2-oxazol-3-yl)-2-phenylbutanamide, ACETATE ION, DIMETHYL SULFOXIDE, ... 著者 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. 登録日 2018-05-15 公開日 2019-03-27 最終更新日 2023-11-15 実験手法 X-RAY DIFFRACTION (1.82 Å) 主引用文献 PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
5QRE	PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z117233350 分子名称: 3-ethyl-5-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole-4-carboxamide, 5-aminolevulinate synthase, erythroid-specific, ... 著者 Bezerra, G.A, Foster, W, Bailey, H, Shrestha, L, Krojer, T, Talon, R, Brandao-Neto, J, Douangamath, A, Nicola, B.B, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Brennan, P.E, Yue, W.W. 登録日 2019-05-22 公開日 2019-08-07 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.67 Å) 主引用文献 PanDDA analysis group deposition To Be Published
5QGR	PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with FMOPL000022a 分子名称: 5-(pyridin-2-yl)thiophene-2-carbothioamide, ACETATE ION, DIMETHYL SULFOXIDE, ... 著者 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. 登録日 2018-05-15 公開日 2019-03-27 最終更新日 2023-11-15 実験手法 X-RAY DIFFRACTION (1.96 Å) 主引用文献 PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
5QSF	PanDDA analysis group deposition -- Crystal Structure of human Brachyury G177D variant in complex with Z2856434814 分子名称: 3-(diethylamino)phenol, T-box transcription factor T 著者 Newman, J.A, Gavard, A.E, Sherestha, L, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. 登録日 2019-05-25 公開日 2019-08-21 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.96 Å) 主引用文献 PanDDA analysis group deposition To Be Published

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