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5QSU	PanDDA analysis group deposition -- Crystal Structure of human STAG1 in complex with Z2856434926 Descriptor: 4-[(furan-2-yl)methyl]-1lambda~6~,4-thiazinane-1,1-dione, 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 (2.73 Å) Cite: PanDDA analysis group deposition To Be Published
5QRI	PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z2856434826 Descriptor: CADMIUM ION, T-box transcription factor T, [4-(propan-2-yl)piperazin-1-yl](thiophen-2-yl)methanone 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 (1.83 Å) Cite: PanDDA analysis group deposition To Be Published
5QS9	PanDDA analysis group deposition -- Crystal Structure of human Brachyury G177D variant in complex with Z48847594 Descriptor: N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]acetamide, 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 (1.43 Å) Cite: PanDDA analysis group deposition To Be Published
5QN8	Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure H2_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 (1.868 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5QSQ	PanDDA analysis group deposition -- Crystal Structure of human STAG1 in complex with Z396380540 Descriptor: Cohesin subunit SA-1, ~{N}-(cyclobutylmethyl)-1,5-dimethyl-pyrazole-4-carboxamide 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 (2.48 Å) Cite: PanDDA analysis group deposition To Be Published
5Q6M	PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 159) 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 (1.47 Å) Cite: PanDDA analysis group deposition To Be Published
5QNM	Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_13) 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 (1.863 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5Q72	PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 175) 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
5Q7I	PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 191) 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 (1.26 Å) Cite: PanDDA analysis group deposition To Be Published
5QO1	Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_28) 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 (1.843 Å) Cite: Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX). J.Med.Chem., 63, 2020
5Q7T	PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 202) 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
5Q8D	PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 222) 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 (1.23 Å) Cite: PanDDA analysis group deposition To Be Published
5QOG	Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_9) 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
5Q8T	PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 239) 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 (2 Å) Cite: PanDDA analysis group deposition To Be Published
5Q97	PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 253) 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 (1.97 Å) Cite: PanDDA analysis group deposition To Be Published
5QP1	PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with Z1190363272 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 (1.79 Å) Cite: PanDDA analysis group deposition To Be Published
5Q9L	PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 267) 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 (1.59 Å) Cite: PanDDA analysis group deposition To Be Published
5QA1	PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 283) 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
5QPH	PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000315a Descriptor: 4-(4-ethylcyclohexyl)morpholine, 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: 2019-04-04 Release date: 2020-04-29 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.86 Å) Cite: PanDDA analysis group deposition - FPPS screened against the DSI Fragment Library To Be Published
5QAH	OXA-48 IN COMPLEX WITH COMPOUND 9b Descriptor: 1,2-ETHANEDIOL, 3-(3-methoxycarbonylphenyl)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 (1.95 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
5QPU	PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000733a Descriptor: ACETATE ION, Farnesyl diphosphate synthase, N-[(4-phenyloxan-4-yl)methyl]acetamide, ... 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 (1.44 Å) Cite: PanDDA analysis group deposition - FPPS screened against the DSI Fragment Library To Be Published
5QAZ	OXA-48 IN COMPLEX WITH COMPOUND 34 Descriptor: 1,2-ETHANEDIOL, 3-(1~{H}-indol-5-yl)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 (2.2 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
5QQG	PanDDA analysis group deposition -- Crystal Structure of Kalirin/Rac1 in complex with MolPort-009-541-216 Descriptor: 1,2-ETHANEDIOL, Kalirin, N-(5-methyl-1,2-oxazol-3-yl)-N'-[3-(4-phenylpiperazin-1-yl)propyl]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 (2.23 Å) Cite: PanDDA analysis group deposition To Be Published
5QR2	PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z1348371854 Descriptor: 5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile, 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 (1.66 Å) Cite: PanDDA analysis group deposition To Be Published
5QRK	PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z275179758 Descriptor: CADMIUM ION, N-[(1-methyl-1H-pyrazol-4-yl)methyl]furan-2-carboxamide, 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 (1.63 Å) Cite: PanDDA analysis group deposition To Be Published

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