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

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5QPY	PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000449a 分子名称: 1-ethyl-N-[(4-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide, ACETATE ION, Farnesyl diphosphate synthase, ... 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 (1.67 Å) 主引用文献 PanDDA analysis group deposition - FPPS screened against the DSI Fragment Library To Be Published
5QQI	PanDDA analysis group deposition -- Crystal Structure of Kalirin/Rac1 in complex with MolPort-009-178-994 分子名称: 1,2-ETHANEDIOL, Kalirin, N-[3-(methoxymethyl)phenyl]-N'-(5-methyl-1,2-oxazol-3-yl)urea, ... 著者 Gray, J.L, Krojer, T, Talon, R, Douangamath, A, Jimenez Antunez, C, Bountra, C, Arrowsmith, C.H, Edwards, A, Brennan, P.E, von Delft, F. 登録日 2019-05-03 公開日 2019-12-18 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (2.08 Å) 主引用文献 PanDDA analysis group deposition To Be Published
5QTS	PanDDA analysis group deposition -- Crystal Structure of NUDT5 in complex with 8J-537S 分子名称: 1,2-ETHANEDIOL, 3-methyl-2-(methylsulfanyl)-6-(trifluoromethyl)pyrimidin-4(3H)-one, ADP-sugar pyrophosphatase, ... 著者 Dubianok, Y, Krojer, T, Kovacs, H, Moriaud, F, Wright, N, Strain-Damerell, C, Burgess-Brown, N, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. 登録日 2019-08-14 公開日 2019-12-25 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.85 Å) 主引用文献 PanDDA analysis group deposition To Be Published
5QR3	PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z915492990 分子名称: 1-methyl-N-[(thiophen-2-yl)methyl]-1H-pyrazole-5-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 (1.71 Å) 主引用文献 PanDDA analysis group deposition To Be Published
5QRJ	PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z416341642 分子名称: (2R)-N,2-dimethyl-N-(propan-2-yl)morpholine-4-sulfonamide, CADMIUM ION, T-box transcription factor T 著者 Newman, J.A, Gavard, A.E, Fernandez-Cid, A, 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 2019-07-10 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
5QSA	PanDDA analysis group deposition -- Crystal Structure of human Brachyury G177D variant in complex with Z2856434778 分子名称: 2-(trifluoromethoxy)benzoic acid, 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 (1.55 Å) 主引用文献 PanDDA analysis group deposition To Be Published
5QSR	PanDDA analysis group deposition -- Crystal Structure of human STAG1 in complex with Z136583524 分子名称: 2-methyl-N-(pyridin-4-yl)furan-3-carboxamide, Cohesin subunit SA-1 著者 Newman, J.A, Katis, V.L, Gavard, A.E, 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 (3.28 Å) 主引用文献 PanDDA analysis group deposition To Be Published
5QT4	T. brucei FPPS in complex with CID 3599333 分子名称: 1-[3-(4-chlorophenoxy)propyl]-1H-imidazole, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... 著者 Muenzker, L, Petrick, J.K, Schleberger, C, Jahnke, W. 登録日 2019-08-07 公開日 2020-10-07 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (2.324 Å) 主引用文献 T. brucei FPPS in complex with CID 3599333 To Be Published
5QMI	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure F12_2) 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 (1.671 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
5QN0	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure G6_2) 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 (2.007 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
5QNI	Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_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 (1.967 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
8F6P	Rat Cardiac Sodium Channel with Ranolazine Bound 分子名称: (R)-ranolazine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... 著者 Lenaeus, M.J, Tonggu, L. 登録日 2022-11-16 公開日 2023-04-12 実験手法 ELECTRON MICROSCOPY (3.2 Å) 主引用文献 Structural Basis for Inhibition of the Cardiac Sodium Channel by the Atypical Antiarrhythmic Drug Ranolazine To Be Published
8EJ9	Polymorphism in SARS-CoV-2 Nsp5 main protease reveals differences in cleavage of viral and host substrates 分子名称: 3C-like proteinase nsp5 著者 Lu, J, Khan, M.B, Young, H.S, Lemieux, M.J. 登録日 2022-09-16 公開日 2023-04-26 最終更新日 2024-05-01 実験手法 X-RAY DIFFRACTION (2.5 Å) 主引用文献 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
5QNY	Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_24) 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 (1.595 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
5QXJ	PanDDA analysis group deposition -- Crystal Structure of ATAD2 in complex with PC578 分子名称: (3aS,8S,9aS)-10-methyl-4-oxo-1,4,6,8,9,9a-hexahydro-3a,8-epiminocyclohepta[1,2-c:4,5-c']dipyrrole-2(3H)-carbaldehyde, 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, ... 著者 Snee, M, Talon, R, Fowley, D, Collins, P, Nelson, A, Arrowsmith, C.H, Bountra, C, Edwards, A, Von-Delft, F. 登録日 2020-02-11 公開日 2020-04-08 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.46 Å) 主引用文献 PanDDA analysis group deposition - Bromodomain of human ATAD2 fragment screening To Be Published
5QOF	Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_8) 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 (1.637 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
5QP0	PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with Z454376544 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 (2 Å) 主引用文献 PanDDA analysis group deposition To Be Published
5QP4	PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with Z450133538 分子名称: 1,2-ETHANEDIOL, 1-[(3S)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-N-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrazole-4-carboxamide, ACETATE ION, ... 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 (1.71 Å) 主引用文献 PanDDA analysis group deposition To Be Published
5QXI	PanDDA analysis group deposition -- Crystal Structure of ATAD2 in complex with PC587 分子名称: (4R,4aR,7aS,9R)-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol, (4R,4aS,7aS,9S)-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol, 1,2-ETHANEDIOL, ... 著者 Snee, M, Talon, R, Fowley, D, Collins, P, Nelson, A, Arrowsmith, C.H, Bountra, C, Edwards, A, Von-Delft, F. 登録日 2020-02-11 公開日 2020-04-08 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.64 Å) 主引用文献 PanDDA analysis group deposition - Bromodomain of human ATAD2 fragment screening To Be Published
5QPR	PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with XST00001145b 分子名称: 1-phenylmethoxyurea, ACETATE ION, Farnesyl diphosphate synthase, ... 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 (1.67 Å) 主引用文献 PanDDA analysis group deposition - FPPS screened against the DSI Fragment Library To Be Published
5QQ5	PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with PKTTA024495b 分子名称: 1-methyl-N-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, ACETATE ION, Farnesyl diphosphate synthase, ... 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 (1.68 Å) 主引用文献 PanDDA analysis group deposition - FPPS screened against the DSI Fragment Library To Be Published
5QQV	PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z1545312521 分子名称: (2S)-N-(3-chloro-2-methylphenyl)oxolane-2-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 (1.52 Å) 主引用文献 PanDDA analysis group deposition To Be Published
8EJ7	Polymorphism in SARS-CoV-2 Nsp5 main protease reveals differences in cleavage of viral and host substrates 分子名称: 3C-like proteinase nsp5 著者 Lu, J, Khan, M.B, Young, H.S, Lemieux, M.J. 登録日 2022-09-16 公開日 2023-05-03 最終更新日 2024-05-01 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 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
5QXK	PanDDA analysis group deposition -- Crystal Structure of ATAD2 in complex with PC581 分子名称: (3aS,8S,9aS)-2-acetyl-10-methyl-2,3,6,8,9,9a-hexahydro-3a,8-epiminocyclohepta[1,2-c:4,5-c']dipyrrol-4(1H)-one, 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, ... 著者 Snee, M, Talon, R, Fowley, D, Collins, P, Nelson, A, Arrowsmith, C.H, Bountra, C, Edwards, A, Von-Delft, F. 登録日 2020-02-11 公開日 2020-04-08 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.72 Å) 主引用文献 PanDDA analysis group deposition - Bromodomain of human ATAD2 fragment screening To Be Published
5QR9	PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z31478129 分子名称: 5-aminolevulinate synthase, erythroid-specific, mitochondrial, ... 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 (1.62 Å) 主引用文献 PanDDA analysis group deposition To Be Published

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