6TMP
 
 | | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures | | Descriptor: | MAGNESIUM ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [2,4-bis(oxidanyl)phenyl]-[(1~{R})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone, ... | | Authors: | Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E. | | Deposit date: | 2019-12-05 | | Release date: | 2020-10-14 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.076 Å) | | Cite: | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
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6TN0
 | | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures | | Descriptor: | 2,4-bis(oxidanyl)benzamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E. | | Deposit date: | 2019-12-05 | | Release date: | 2020-10-14 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.905 Å) | | Cite: | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
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6TN4
 | | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures | | Descriptor: | 2,4-bis(oxidanyl)benzamide, CHLORIDE ION, Heat shock protein HSP 90-alpha | | Authors: | Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E. | | Deposit date: | 2019-12-05 | | Release date: | 2020-10-14 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.274 Å) | | Cite: | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
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2JKV
 | | Structure of human Phosphogluconate Dehydrogenase in complex with NADPH at 2.53A | | Descriptor: | 6-PHOSPHOGLUCONATE DEHYDROGENASE, DECARBOXYLATING, CHLORIDE ION, ... | | Authors: | Pilka, E.S, Kavanagh, K.L, von Delft, F, Muniz, J.R.C, Murray, J, Picaud, S, Guo, K, Edwards, A, Arrowsmith, C.H, Weigelt, J, Bountra, C, Oppermann, U. | | Deposit date: | 2008-09-01 | | Release date: | 2009-09-01 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.532 Å) | | Cite: | Structure of Human Phosphogluconate Dehydrogenase in Complex with Nadph at 2.53A
To be Published
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2JC6
 | | Crystal structure of human calmodulin-dependent protein kinase 1D | | Descriptor: | CALCIUM/CALMODULIN-DEPENDENT PROTEIN KINASE TYPE 1D, N-(5-METHYL-1H-PYRAZOL-3-YL)-2-PHENYLQUINAZOLIN-4-AMINE | | Authors: | Debreczeni, J.E, Rellos, P, Fedorov, O, Niesen, F.H, Bhatia, C, Shrestha, L, Salah, E, Smee, C, Colebrook, S, Berridge, G, Gileadi, O, Bunkoczi, G, Ugochukwu, E, Pike, A.C.W, von Delft, F, Knapp, S, Sundstrom, M, Weigelt, J, Arrowsmith, C.H, Edwards, A. | | Deposit date: | 2006-12-19 | | Release date: | 2007-02-13 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structure of Human Calmodulin-Dependent Protein Kinase 1D
To be Published
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6TMZ
 | | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures | | Descriptor: | MAGNESIUM ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [2,4-bis(oxidanyl)phenyl]-[(1~{R})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone, ... | | Authors: | Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E. | | Deposit date: | 2019-12-05 | | Release date: | 2020-10-14 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
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6TN2
 | | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures | | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, ... | | Authors: | Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E. | | Deposit date: | 2019-12-05 | | Release date: | 2020-10-14 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.768 Å) | | Cite: | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
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6TN5
 | | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures | | Descriptor: | CHLORIDE ION, Heat shock protein HSP 90-alpha, ~{N}-(4-aminocarbonylphenyl)-~{N}-methyl-2,4-bis(oxidanyl)benzamide | | Authors: | Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E. | | Deposit date: | 2019-12-05 | | Release date: | 2020-10-14 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.165 Å) | | Cite: | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
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2JIL
 | | Crystal structure of 2nd PDZ domain of glutamate receptor interacting protein-1 (GRIP1) | | Descriptor: | 1,2-ETHANEDIOL, GLUTAMATE RECEPTOR INTERACTING PROTEIN-1, THIOCYANATE ION | | Authors: | Tickle, J, Elkins, J, Pike, A.C.W, Cooper, C, Salah, E, Papagrigoriou, E, von Delft, F, Edwards, A, Arrowsmith, C.H, Weigelt, J, Sundstrom, M, Doyle, D. | | Deposit date: | 2007-06-28 | | Release date: | 2007-07-10 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal Structure of 2Nd Pdz Domain of Glutamate Receptor Interacting Protein-1 (Grip1)
To be Published
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2JIF
 | | Structure of human short-branched chain acyl-CoA dehydrogenase (ACADSB) | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, COENZYME A PERSULFIDE, ... | | Authors: | Pike, A.C.W, Hozjan, V, Smee, C, Niesen, F.H, Kavanagh, K.L, Umeano, C, Turnbull, A.P, von Delft, F, Weigelt, J, Edwards, A, Arrowsmith, C.H, Sundstrom, M, Oppermann, U. | | Deposit date: | 2007-02-28 | | Release date: | 2007-04-03 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structure of Human Short-Branched Chain Acyl-Coa Dehydrogenase
To be Published
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6SXW
 | | Crystal structure of the first RRM domain of human Zinc finger protein 638 (ZNF638) | | Descriptor: | SULFATE ION, Zinc finger protein 638 | | Authors: | Newman, J.A, Aitkenhead, H, Wang, D, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2019-09-26 | | Release date: | 2019-10-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.751 Å) | | Cite: | Crystal structure of the first RRM domain of human Zinc finger protein 638 (ZNF638)
To Be Published
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6TN8
 | | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound BI-9564 | | Descriptor: | 1,2-ETHANEDIOL, 1,4-DIETHYLENE DIOXIDE, 4-[4-[(dimethylamino)methyl]-2,5-dimethoxy-phenyl]-2-methyl-2,7-naphthyridin-1-one, ... | | Authors: | Williams, E.P, Chen, Z, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | Deposit date: | 2019-12-06 | | Release date: | 2019-12-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound BI-9564
To Be Published
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6S25
 | | Crystal Structure of the first bromodomain of BRD4 in complex with a benzodiazepine ligand | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{tert}-butyl ~{N}-[3-[2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanoylamino]propyl]carbamate | | Authors: | Picaud, S, Traquete, R, Bernardes, G.J.L, Tobias, K, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Filippakopoulos, P, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-06-20 | | Release date: | 2019-07-31 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Crystal Structure of the first bromodomain of BRD4 in complex with a benzodiazepine ligand
To Be Published
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2I9P
 | | Crystal structure of human hydroxyisobutyrate dehydrogenase complexed with NAD+ | | Descriptor: | 3-hydroxyisobutyrate dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Kavanagh, K.L, Papagrigoriou, E, Salah, E, Lukacik, P, Smee, C, Burgess, N, von Delft, F, Weigelt, J, Arrowsmith, C, Sundstrom, M, Edwards, A, Oppermann, U, Structural Genomics Consortium (SGC) | | Deposit date: | 2006-09-06 | | Release date: | 2006-09-26 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Crystal structure of human hydroxyisobutyrate dehydrogenase complexed with NAD+
To be Published
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6T8N
 | | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K3007 | | Descriptor: | 1,2-ETHANEDIOL, Activin receptor type I, DIMETHYL SULFOXIDE, ... | | Authors: | Adamson, R.J, Williams, E.P, Bonomo, S, Rankin, S, Bacos, D, Rae, A, Cramp, S, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | Deposit date: | 2019-10-24 | | Release date: | 2019-11-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K3007
To Be Published
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6TMQ
 | | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures | | Descriptor: | DIMETHYL SULFOXIDE, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [2,4-bis(oxidanyl)phenyl]-[(1~{S})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone, ... | | Authors: | Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E. | | Deposit date: | 2019-12-05 | | Release date: | 2020-10-14 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.112 Å) | | Cite: | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
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2GF0
 | | The crystal structure of the human DiRas1 GTPase in the inactive GDP bound state | | Descriptor: | GTP-binding protein Di-Ras1, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION | | Authors: | Turnbull, A.P, Papagrigoriou, E, Yang, X, Schoch, G, Elkins, J, Gileadi, O, Salah, E, Bray, J, Wen-Hwa, L, Fedorov, O, Niesen, F.E, von Delft, F, Weigelt, J, Edwards, A, Arrowsmith, C, Sundstrom, M, Doyle, D, Structural Genomics Consortium (SGC) | | Deposit date: | 2006-03-21 | | Release date: | 2006-04-04 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The crystal structure of the human DiRas1 GTPase in the inactive GDP bound state
To be Published
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5MR1
 | | Crystal structure of the Pleckstrin homology domain of Interactor protein for cytohesin exchange factors 1 (IPCEF1) | | Descriptor: | Interactor protein for cytohesin exchange factors 1 | | Authors: | Newman, J.A, Aitkenhead, H, Wang, D, Burgess-Brown, N, Williams, E, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2016-12-21 | | Release date: | 2017-01-11 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Crystal structure of the Pleckstrin homology domain of Interactor protein for cytohesin exchange factors 1 (IPCEF1)
To be published
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5N2M
 | | Crystal structure of the first bromodomain of human BRD4 in complex with a tetrahydroquinoline analogue | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, propan-2-yl ~{N}-[(2~{S},4~{R})-6-(3-acetamidophenyl)-1-ethanoyl-2-methyl-3,4-dihydro-2~{H}-quinolin-4-yl]carbamate | | Authors: | Tallant, C, Slavish, P.J, Siejka, P, Bharatham, N, Shadrick, W.R, Chai, S, Young, B.M, Boyd, V.A, Heroven, C, Wiggers, H.J, Picaud, S, Fedorov, O, Krojer, T, Chen, T, Lee, R.E, Guy, R.K, Shelat, A.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-02-07 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Crystal structure of the first bromodomain of human BRD4 in complex with a tetrahydroquinoline analogue
To Be Published
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5NKP
 | | Crystal structure of the human KLHL3 Kelch domain in complex with a WNK3 peptide | | Descriptor: | CHLORIDE ION, CITRIC ACID, Kelch-like protein 3, ... | | Authors: | Chen, Z, Sorrell, F.J, Pinkas, D.M, Williams, E, Mathea, S, Goubin, S, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Burgess-Brown, N, Bountra, C, Bullock, A. | | Deposit date: | 2017-03-31 | | Release date: | 2017-05-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal structure of the human KLHL3 Kelch domain in complex with a WNK3 peptide
To Be Published
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5LZK
 | | Structure of the domain of unknown function DUF1669 from human FAM83B | | Descriptor: | 1,2-ETHANEDIOL, IODIDE ION, Protein FAM83B | | Authors: | Pinkas, D.M, Bufton, J.C, Williams, E.P, Shrestha, L, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-09-29 | | Release date: | 2016-10-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.575 Å) | | Cite: | Structure of the domain of unknown function DUF1669 from human FAM83B
To Be Published
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5OCN
 | | Crystal structure of the forkhead domain of human FOXN1 | | Descriptor: | Forkhead box protein N1, POTASSIUM ION | | Authors: | Newman, J.A, Aitkenhead, H, Pinkas, D.M, von Delft, F, Arrowsmith, C.H, Edwwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2017-07-03 | | Release date: | 2017-08-02 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structure of the forkhead domain of human FOXN1
To be published
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5NZX
 | | Crystal structure of DNA cross-link repair protein 1A in complex with Ceftriaxone (alternative site) | | Descriptor: | Ceftriaxone, DNA cross-link repair 1A protein, NICKEL (II) ION | | Authors: | Newman, J.A, Aitkenhead, H, Kupinska, K, Burgess-Brown, N.A, Talon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2017-05-15 | | Release date: | 2017-06-14 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Crystal structure of DNA cross-link repair protein 1A in complex with Ceftriaxone (alternative site)
To Be Published
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5NZW
 | | Crystal structure of DNA cross-link repair protein 1A in complex with ceftriaxone | | Descriptor: | Ceftriaxone, DNA cross-link repair 1A protein, NICKEL (II) ION | | Authors: | Newman, J.A, Aitkenhead, H, Kupinska, K, Burgess-Brown, N.A, Talon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2017-05-15 | | Release date: | 2017-06-14 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structure of DNA cross-link repair protein 1A in complex with ceftriaxone
To Be Published
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5NZY
 | | Crystal structure of DNA cross-link repair protein 1A in complex with Cefotaxime | | Descriptor: | (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-8-oxo-5-thia-1-azabicy clo[4.2.0]oct-2-ene-2-carboxylic acid, DNA cross-link repair 1A protein, NICKEL (II) ION | | Authors: | Newman, J.A, Aitkenhead, H, Kupinska, K, Burgess-Brown, N.A, Talon, R, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2017-05-15 | | Release date: | 2017-06-14 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.551 Å) | | Cite: | Crystal structure of DNA cross-link repair protein 1A in complex with Cefotaxime
To Be Published
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