5QSE
| PanDDA analysis group deposition -- Crystal Structure of human Brachyury G177D variant in complex with Z2017168803 | Descriptor: | (2S)-2-[(3-fluoropyridin-2-yl)(methyl)amino]propan-1-ol, 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 (2.01 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5Q7R
| PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 200) | 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 (1.62 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5QKQ
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5Q87
| PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 216) | 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 (1.34 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5Q8N
| PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 233) | 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 (1.41 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5Q92
| PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 248) | 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 (2.11 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5QL6
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5Q9H
| PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 263) | 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 (1.81 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5Q9Z
| PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 281) | 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 (1.77 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5QLJ
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5QAF
| OXA-48 IN COMPLEX WITH COMPOUND 8c | Descriptor: | 1,2-ETHANEDIOL, 3-(4-fluorophenyl)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 (2.15 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
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5QM1
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5QAR
| OXA-48 IN COMPLEX WITH COMPOUND 23a | Descriptor: | 3-[3-(2-acetamidoethyl)phenyl]benzoic acid, Beta-lactamase, CHLORIDE ION | 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 (2.1 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
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5QMM
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5QN3
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5QNL
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5QO0
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5QOH
| PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with XST00000847b | 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 (1.93 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5QPK
| PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000586a | Descriptor: | ACETATE ION, Farnesyl diphosphate synthase, SULFATE ION, ... | 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 (1.5 Å) | Cite: | PanDDA analysis group deposition - FPPS screened against the DSI Fragment Library To Be Published
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5QQC
| Crystal Structure of T. cruzi FPPS after initial refinement with no ligand modelled (structure $n) | Descriptor: | ACETATE ION, Farnesyl diphosphate synthase, MAGNESIUM ION, ... | 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: | 2019-03-14 | Release date: | 2020-04-29 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | PanDDA analysis group deposition of ground-state model - FPPS screened against the DSI Fragment Library To Be Published
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5QQY
| PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z2856434899 | Descriptor: | 1-[(2,5-dihydrothiophen-3-yl)methyl]piperidin-4-ol, 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 (1.49 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5QGH
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with FMOPL000420a | Descriptor: | (2R)-N-(1,2-oxazol-3-yl)-2-phenylbutanamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | 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. | Deposit date: | 2018-05-15 | Release date: | 2019-03-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QRE
| PanDDA analysis group deposition -- Crystal Structure of human ALAS2A in complex with Z117233350 | Descriptor: | 3-ethyl-5-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole-4-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 (1.67 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5QGR
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with FMOPL000022a | Descriptor: | 5-(pyridin-2-yl)thiophene-2-carbothioamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | 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. | Deposit date: | 2018-05-15 | Release date: | 2019-03-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QSF
| PanDDA analysis group deposition -- Crystal Structure of human Brachyury G177D variant in complex with Z2856434814 | Descriptor: | 3-(diethylamino)phenol, 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 (1.96 Å) | Cite: | PanDDA analysis group deposition To Be Published
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