5S8E
| XChem group deposition -- Crystal Structure of the second bromodomain of pleckstrin homology domain interacting protein (PHIP) in complex with N00531b (space group C2) | Descriptor: | 2,3-dihydro-1,4-benzodioxine-5-carboxamide, PH-interacting protein | Authors: | Krojer, T, Talon, R, Fairhead, M, Szykowska, A, Burgess-Brown, N.A, Brennan, P.E, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F. | Deposit date: | 2020-12-17 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | XChem group deposition To Be Published
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5S8N
| XChem group deposition -- Crystal Structure of the second bromodomain of pleckstrin homology domain interacting protein (PHIP) in complex with E07179c (space group C2) | Descriptor: | 3-methyl-3,4-dihydroquinazolin-2(1H)-one, PH-interacting protein | Authors: | Krojer, T, Talon, R, Fairhead, M, Szykowska, A, Burgess-Brown, N.A, Brennan, P.E, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F. | Deposit date: | 2020-12-17 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.23 Å) | Cite: | XChem group deposition To Be Published
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5TPX
| Bromodomain from Plasmodium Faciparum Gcn5, complexed with compound | Descriptor: | (1S,2S)-N~1~,N~1~-dimethyl-N~2~-(3-methyl[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-1-phenylpropane-1,2-diamine, CHLORIDE ION, Histone acetyltransferase GCN5, ... | Authors: | Lin, Y.H, Hou, C.F.D, MOUSTAKIM, M, DIXON, D.J, Loppnau, P, Tempel, W, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Hui, R, BRENNAN, P.E, Walker, J.R, Structural Genomics Consortium (SGC) | Deposit date: | 2016-10-21 | Release date: | 2017-01-04 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of a PCAF Bromodomain Chemical Probe. Angew. Chem. Int. Ed. Engl., 56, 2017
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5R4M
| PanDDA analysis group deposition -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN NUCLEOSOME-REMODELING FACTOR SUBUNIT BPTF in complex with FMOPL000513a | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DIMETHYL SULFOXIDE, N-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}ACETAMIDE, ... | Authors: | Talon, R, Krojer, T, Fairhead, M, Sethi, R, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Wright, N, MacLean, E, Renjie, Z, Dias, A, Brennan, P.E, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2020-02-24 | Release date: | 2020-04-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.11 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5R4N
| PanDDA analysis group deposition -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN NUCLEOSOME-REMODELING FACTOR SUBUNIT BPTF in complex with FMOPL000061a | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-acetyl-N-ethylpiperazine-1-carboxamide, DIMETHYL SULFOXIDE, ... | Authors: | Talon, R, Krojer, T, Fairhead, M, Sethi, R, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Wright, N, MacLean, E, Renjie, Z, Dias, A, Brennan, P.E, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2020-02-24 | Release date: | 2020-04-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5R4L
| PanDDA analysis group deposition -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN NUCLEOSOME-REMODELING FACTOR SUBUNIT BPTF in complex with FMOPL000349a | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DIMETHYL SULFOXIDE, N-{4-[(morpholin-4-yl)methyl]phenyl}acetamide, ... | Authors: | Talon, R, Krojer, T, Fairhead, M, Sethi, R, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Wright, N, MacLean, E, Renjie, Z, Dias, A, Brennan, P.E, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2020-02-24 | Release date: | 2020-04-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | PanDDA analysis group deposition To Be Published
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5R4V
| XChem fragment screen -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF THE HUMAN ATAD2 in complex with N13475a | Descriptor: | 1,2-ETHANEDIOL, ATPase family AAA domain-containing protein 2, SULFATE ION, ... | Authors: | Talon, R, Krojer, T, Fairhead, M, Sethi, R, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Wright, N, MacLean, E, Zhang, R, Dias, A, Brennan, P.E, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | Deposit date: | 2020-02-28 | Release date: | 2020-05-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | XChem fragment screen To Be Published
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5FYT
| Crystal structure of the catalytic domain of human JARID1B in complex with 3D fragment (5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid (N09996a) | Descriptor: | 1,2-ETHANEDIOL, 2-[(3S)-5-fluoranyl-2-oxidanylidene-1,3-dihydroindol-3-yl]ethanoic acid, CHLORIDE ION, ... | Authors: | Nowak, R, Krojer, T, Johansson, C, Pearce, N, Gileadi, C, Kupinska, K, Strain-Damerell, C, Szykowska, A, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, von Delft, F, Brennan, P.E, Oppermann, U. | Deposit date: | 2016-03-09 | Release date: | 2016-03-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with N09996A To be Published
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5FYZ
| Crystal structure of the catalytic domain of human JARID1B in complex with 3D fragment 2-(2-oxo-2,3-dihydro-1H-indol-3-yl)acetonitrile (N10063a) | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, LYSINE-SPECIFIC DEMETHYLASE 5B, ... | Authors: | Nowak, R, Krojer, T, Johansson, C, Gileadi, C, Kupinska, K, Strain-Damerell, C, Szykowska, A, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, von Delft, F, Brennan, P.E, Oppermann, U. | Deposit date: | 2016-03-10 | Release date: | 2016-03-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with N10063A To be Published
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5FYU
| Crystal structure of the catalytic domain of human JARID1B in complex with 3D fragment 3-Amino-4-methyl-1,3-dihydro-2H-indol-2-one (N10042a) | Descriptor: | (3R)-3-azanyl-4-methyl-1,3-dihydroindol-2-one, 1,2-ETHANEDIOL, CHLORIDE ION, ... | Authors: | Nowak, R, Krojer, T, Johansson, C, Pearce, N, Gileadi, C, Kupinska, K, Strain-Damerell, C, Szykowska, A, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, von Delft, F, Brennan, P.E, Oppermann, U. | Deposit date: | 2016-03-09 | Release date: | 2016-03-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with N10042A To be Published
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5FYY
| Crystal structure of the catalytic domain of human JARID1B in complex with Maybridge fragment 3-pyridin-3-ylaniline (N05798a) (ligand modelled based on PANDDA event map) | Descriptor: | 1,2-ETHANEDIOL, 3-(pyridin-3-yl)aniline, CHLORIDE ION, ... | Authors: | Nowak, R, Krojer, T, Johansson, C, Gileadi, C, Kupinska, K, Strain-Damerell, C, Szykowska, A, Pearce, N, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, von Delft, F, Brennan, P.E, Oppermann, U. | Deposit date: | 2016-03-10 | Release date: | 2016-03-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with N05798A To be Published
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5QGY
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NUOOA000158 | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, N-(3-chlorophenyl)-2-phenylacetamide, ... | 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 (1.72 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QHE
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with RK4-350 | Descriptor: | 1-(4'-fluoro[1,1'-biphenyl]-2-yl)-1,3-dihydro-2H-pyrrol-2-one, 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 (1.74 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QGS
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with FMOPL000476a | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, N-(4-chlorophenyl)-N'-[(2R)-1-hydroxybutan-2-yl]urea, ... | 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 (1.55 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QH6
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NUOOA000259a | Descriptor: | 2-(3-hydroxyphenyl)-N-(pyridin-2-yl)acetamide, 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 (2 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QIF
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of HAO1 in complex with Z31792168 | Descriptor: | 2-cyclohexyl-~{N}-pyridin-3-yl-ethanamide, FLAVIN MONONUCLEOTIDE, Hydroxyacid oxidase 1 | Authors: | MacKinnon, S, Bezerra, G.A, Krojer, T, Bradley, A.R, Talon, R, Brandao-Neto, J, Douangamath, A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Brennan, P.E, Yue, W.W. | Deposit date: | 2018-05-22 | Release date: | 2018-07-18 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QIE
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of HAO1 in complex with Z2856434894 | Descriptor: | FLAVIN MONONUCLEOTIDE, Hydroxyacid oxidase 1, ~{N},~{N}-dimethyl-4-[(propan-2-ylamino)methyl]aniline | Authors: | MacKinnon, S, Bezerra, G.A, Krojer, T, Bradley, A.R, Talon, R, Brandao-Neto, J, Douangamath, A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Brennan, P.E, Yue, W.W. | Deposit date: | 2018-05-22 | Release date: | 2018-07-18 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QGK
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with FMOPL000679a | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, N-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, ... | 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 (1.81 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QGU
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with FMOPL000747a | Descriptor: | (4-tert-butylpiperidin-1-yl)(phenyl)methanone, 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 (1.71 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QH7
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NUOOA000194a | Descriptor: | 2-(3-methylphenyl)-N-(1,2-oxazol-3-yl)acetamide, 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 (1.74 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QGP
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with OX-221 | Descriptor: | (3aR,4S,6R,7R,8aR)-6-phenyloctahydro-1H-3a,7-epiminocyclohepta[c]pyrrol-4-ol, 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 (2.09 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QH2
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NUOOA000188 | Descriptor: | 2-(3-methylphenyl)-N-(pyridin-3-yl)acetamide, 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 (1.74 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QGQ
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with OX-65 | Descriptor: | 3-methyl-2-[(pyridin-3-yl)oxy]cyclopenta-2,4-dien-1-one, 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 (1.95 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QH3
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NUOOA000191 | Descriptor: | 2-(2,4-difluorophenyl)-N-(pyridin-3-yl)acetamide, 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 (1.65 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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5QHG
| PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NU000442a | Descriptor: | 2-{3-[(2R)-1-acryloylpyrrolidin-2-yl]phenyl}-N-(3-chlorophenyl)acetamide, 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 (1.92 Å) | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) To Be Published
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