PDB: 30476 resultsInfo pagesStatus searchChemie searchBIRD

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5QPY	PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000449a Descriptor: 1-ethyl-N-[(4-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide, ACETATE ION, Farnesyl diphosphate synthase, ... Authors: Petrick, J.K, Nelson, E.R, Muenzker, L, Krojer, T, Douangamath, A, Brandao-Neto, J, von Delft, F, Dekker, C, Jahnke, W. Deposit date: 2019-03-12 Release date: 2020-04-29 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.67 Å) Cite: 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 Descriptor: 1,2-ETHANEDIOL, Kalirin, N-[3-(methoxymethyl)phenyl]-N'-(5-methyl-1,2-oxazol-3-yl)urea, ... Authors: 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. Deposit date: 2019-05-03 Release date: 2019-12-18 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (2.08 Å) Cite: PanDDA analysis group deposition To Be Published
5QTS	PanDDA analysis group deposition -- Crystal Structure of NUDT5 in complex with 8J-537S Descriptor: 1,2-ETHANEDIOL, 3-methyl-2-(methylsulfanyl)-6-(trifluoromethyl)pyrimidin-4(3H)-one, ADP-sugar pyrophosphatase, ... Authors: 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. Deposit date: 2019-08-14 Release date: 2019-12-25 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.85 Å) Cite: PanDDA analysis group deposition To Be Published
5QR3	PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z915492990 Descriptor: 1-methyl-N-[(thiophen-2-yl)methyl]-1H-pyrazole-5-carboxamide, 5-aminolevulinate synthase, erythroid-specific, ... Authors: 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. Deposit date: 2019-05-22 Release date: 2019-08-07 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.71 Å) Cite: PanDDA analysis group deposition To Be Published
5QRJ	PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z416341642 Descriptor: (2R)-N,2-dimethyl-N-(propan-2-yl)morpholine-4-sulfonamide, CADMIUM ION, T-box transcription factor T Authors: 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. Deposit date: 2019-05-25 Release date: 2019-07-10 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.81 Å) Cite: PanDDA analysis group deposition To Be Published
5QSA	PanDDA analysis group deposition -- Crystal Structure of human Brachyury G177D variant in complex with Z2856434778 Descriptor: 2-(trifluoromethoxy)benzoic acid, T-box transcription factor T Authors: Newman, J.A, Gavard, A.E, Sherestha, L, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. Deposit date: 2019-05-25 Release date: 2019-08-21 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.55 Å) Cite: PanDDA analysis group deposition To Be Published
5QSR	PanDDA analysis group deposition -- Crystal Structure of human STAG1 in complex with Z136583524 Descriptor: 2-methyl-N-(pyridin-4-yl)furan-3-carboxamide, Cohesin subunit SA-1 Authors: Newman, J.A, Katis, V.L, Gavard, A.E, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. Deposit date: 2019-05-25 Release date: 2019-08-21 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (3.28 Å) Cite: PanDDA analysis group deposition To Be Published
5QT4	T. brucei FPPS in complex with CID 3599333 Descriptor: 1-[3-(4-chlorophenoxy)propyl]-1H-imidazole, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... Authors: Muenzker, L, Petrick, J.K, Schleberger, C, Jahnke, W. Deposit date: 2019-08-07 Release date: 2020-10-07 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (2.324 Å) Cite: 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) 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 (1.671 Å) Cite: 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) 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 (2.007 Å) Cite: 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) 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 (1.967 Å) Cite: 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 Descriptor: (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, ... Authors: Lenaeus, M.J, Tonggu, L. Deposit date: 2022-11-16 Release date: 2023-04-12 Method: ELECTRON MICROSCOPY (3.2 Å) Cite: 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 Descriptor: 3C-like proteinase nsp5 Authors: Lu, J, Khan, M.B, Young, H.S, Lemieux, M.J. Deposit date: 2022-09-16 Release date: 2023-04-26 Last modified: 2024-05-01 Method: X-RAY DIFFRACTION (2.5 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
5QNY	Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_24) 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 (1.595 Å) Cite: 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 Descriptor: (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, ... Authors: Snee, M, Talon, R, Fowley, D, Collins, P, Nelson, A, Arrowsmith, C.H, Bountra, C, Edwards, A, Von-Delft, F. Deposit date: 2020-02-11 Release date: 2020-04-08 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.46 Å) Cite: 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) 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 (1.637 Å) Cite: 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 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 (2 Å) Cite: PanDDA analysis group deposition To Be Published
5QP4	PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with Z450133538 Descriptor: 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, ... 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 (1.71 Å) Cite: PanDDA analysis group deposition To Be Published
5QXI	PanDDA analysis group deposition -- Crystal Structure of ATAD2 in complex with PC587 Descriptor: (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, ... Authors: Snee, M, Talon, R, Fowley, D, Collins, P, Nelson, A, Arrowsmith, C.H, Bountra, C, Edwards, A, Von-Delft, F. Deposit date: 2020-02-11 Release date: 2020-04-08 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.64 Å) Cite: 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 Descriptor: 1-phenylmethoxyurea, ACETATE ION, Farnesyl diphosphate synthase, ... Authors: Petrick, J.K, Nelson, E.R, Muenzker, L, Krojer, T, Douangamath, A, Brandao-Neto, J, von Delft, F, Dekker, C, Jahnke, W. Deposit date: 2019-03-12 Release date: 2020-04-29 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.67 Å) Cite: 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 Descriptor: 1-methyl-N-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, ACETATE ION, Farnesyl diphosphate synthase, ... Authors: Petrick, J.K, Nelson, E.R, Muenzker, L, Krojer, T, Douangamath, A, Brandao-Neto, J, von Delft, F, Dekker, C, Jahnke, W. Deposit date: 2019-03-12 Release date: 2020-04-29 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.68 Å) Cite: 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 Descriptor: (2S)-N-(3-chloro-2-methylphenyl)oxolane-2-carboxamide, 5-aminolevulinate synthase, erythroid-specific, ... Authors: 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. Deposit date: 2019-05-22 Release date: 2019-08-07 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.52 Å) Cite: 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 Descriptor: 3C-like proteinase nsp5 Authors: Lu, J, Khan, M.B, Young, H.S, Lemieux, M.J. Deposit date: 2022-09-16 Release date: 2023-05-03 Last modified: 2024-05-01 Method: X-RAY DIFFRACTION (2.3 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
5QXK	PanDDA analysis group deposition -- Crystal Structure of ATAD2 in complex with PC581 Descriptor: (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, ... Authors: Snee, M, Talon, R, Fowley, D, Collins, P, Nelson, A, Arrowsmith, C.H, Bountra, C, Edwards, A, Von-Delft, F. Deposit date: 2020-02-11 Release date: 2020-04-08 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.72 Å) Cite: 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 Descriptor: 5-aminolevulinate synthase, erythroid-specific, mitochondrial, ... Authors: 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. Deposit date: 2019-05-22 Release date: 2019-08-07 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.62 Å) Cite: PanDDA analysis group deposition To Be Published

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