8AHH
 
 | |
8AHI
 | |
8AHE
 | | PAC-FragmentDEL: Photoactivated covalent capture of DNA encoded fragments for hit discovery | | Descriptor: | SULFATE ION, UDP-N-acetylglucosamine 2-epimerase, ~{N},5-dimethyl-1-phenyl-pyrazole-4-sulfonamide | | Authors: | Baker, L.M, Murray, J.B, Hubbard, R.E. | | Deposit date: | 2022-07-21 | | Release date: | 2022-09-14 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.108 Å) | | Cite: | PAC-FragmentDEL - photoactivated covalent capture of DNA-encoded fragments for hit discovery.
Rsc Med Chem, 13, 2022
|
|
8AHF
 | | PAC-FragmentDEL: Photoactivated covalent capture of DNA encoded fragments for hit discovery | | Descriptor: | (2~{R},4~{S})-4-[bis(fluoranyl)methoxy]-~{N}-methyl-1-(2~{H}-pyrazolo[4,3-b]pyridin-6-ylcarbonyl)pyrrolidine-2-carboxamide, SULFATE ION, UDP-N-acetylglucosamine 2-epimerase | | Authors: | Baker, L.M, Murray, J.B, Hubbard, R.E. | | Deposit date: | 2022-07-21 | | Release date: | 2022-09-14 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.271 Å) | | Cite: | PAC-FragmentDEL - photoactivated covalent capture of DNA-encoded fragments for hit discovery.
Rsc Med Chem, 13, 2022
|
|
1Q29
 | |
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
1Y8Y
 | | Crystal structure of human CDK2 complexed with a pyrazolo[1,5-a]pyrimidine inhibitor | | Descriptor: | (5-CHLOROPYRAZOLO[1,5-A]PYRIMIDIN-7-YL)-(4-METHANESULFONYLPHENYL)AMINE, Cell division protein kinase 2 | | Authors: | Williamson, D.S, Parratt, M.J, Torrance, C.J, Bower, J.F, Moore, J.D, Richardson, C.M, Dokurno, P, Cansfield, A.D, Francis, G.L, Hebdon, R.J, Howes, R, Jackson, P.S, Lockie, A.M, Murray, J.B, Nunns, C.L, Powles, J, Robertson, A, Surgenor, A.E. | | Deposit date: | 2004-12-14 | | Release date: | 2005-02-08 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.996 Å) | | Cite: | Structure-guided design of pyrazolo[1,5-a]pyrimidines as inhibitors of human cyclin-dependent kinase 2.
Bioorg.Med.Chem.Lett., 15, 2005
|
|
1Y91
 | | Crystal structure of human CDK2 complexed with a pyrazolo[1,5-a]pyrimidine inhibitor | | Descriptor: | 4-[5-(TRANS-4-AMINOCYCLOHEXYLAMINO)-3-ISOPROPYLPYRAZOLO[1,5-A]PYRIMIDIN-7-YLAMINO]-N,N-DIMETHYLBENZENESULFONAMIDE, Cell division protein kinase 2 | | Authors: | Williamson, D.S, Parratt, M.J, Torrance, C.J, Bower, J.F, Moore, J.D, Richardson, C.M, Dokurno, P, Cansfield, A.D, Francis, G.L, Hebdon, R.J, Howes, R, Jackson, P.S, Lockie, A.M, Murray, J.B, Nunns, C.L, Powles, J, Robertson, A, Surgenor, A.E. | | Deposit date: | 2004-12-14 | | Release date: | 2005-02-08 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structure-guided design of pyrazolo[1,5-a]pyrimidines as inhibitors of human cyclin-dependent kinase 2.
Bioorg.Med.Chem.Lett., 15, 2005
|
|
299D
 | | CAPTURING THE STRUCTURE OF A CATALYTIC RNA INTERMEDIATE: THE HAMMERHEAD RIBOZYME | | Descriptor: | RNA HAMMERHEAD RIBOZYME | | Authors: | Scott, W.G, Murray, J.B, Arnold, J.R.P, Stoddard, B.L, Klug, A. | | Deposit date: | 1996-12-14 | | Release date: | 1997-01-24 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Capturing the structure of a catalytic RNA intermediate: the hammerhead ribozyme.
Science, 274, 1996
|
|
1NYI
 | | Crosslinked Hammerhead Ribozyme Initial State | | Descriptor: | 5'-R(*GP*CP*CP*GP*AP*AP*AP*CP*UP*CP*GP*UP*AP*AP*GP*AP*GP*UP*CP*AP*CP*CP*AP*C)-3', 5'-R(P*GP*UP*GP*GP*UP*CP*UP*GP*AP*UP*GP*AP*GP*GP*CP*C)-3', COBALT (II) ION, ... | | Authors: | Dunham, C.M, Murray, J.B, Scott, W.G. | | Deposit date: | 2003-02-12 | | Release date: | 2004-02-24 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | A helical twist-induced conformational switch activates cleavage in the hammerhead ribozyme.
J.Mol.Biol., 332, 2003
|
|
1O9M
 | | The Complex of a novel antibiotic with the Aminoacyl Site of the Bacterial Ribosome Revealed by X-Ray Crystallography. | | Descriptor: | 1-(AMINOETHYL)AMINO-4-AMINOBUTANE, 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranose, 4-AMINO-2-HYDROXYBUTANOIC ACID, ... | | Authors: | Russell, R, Murray, J.B. | | Deposit date: | 2002-12-17 | | Release date: | 2003-03-27 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The Complex of a Designer Antibiotic with a Model Aminoacyl Site of the 30S Ribosomal Subunit Revealed by X-Ray Crystallography
J.Am.Chem.Soc., 125, 2003
|
|
2XP3
 | | DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION | | Descriptor: | 5-(2-METHOXYPHENYL)-2-FUROIC ACID, DODECAETHYLENE GLYCOL, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1 | | Authors: | Potter, A, Oldfield, V, Nunns, C, Fromont, C, Ray, S, Northfield, C.J, Bryant, C.J, Scrace, S.F, Robinson, D, Matossova, N, Baker, L, Dokurno, P, Surgenor, A.E, Davis, B.E, Richardson, C.M, Murray, J.B, Moore, J.D. | | Deposit date: | 2010-08-25 | | Release date: | 2011-01-12 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Cell-Active Phenyl-Imidazole Pin1 Inhibitors by Structure-Guided Fragment Evolution.
Bioorg.Med.Chem.Lett., 20, 2010
|
|
2XP4
 | | DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION | | Descriptor: | 2-phenyl-1H-imidazole-4-carboxylic acid, DODECAETHYLENE GLYCOL, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1 | | Authors: | Potter, A, Oldfield, V, Nunns, C, Fromont, C, Ray, S, Northfield, C.J, Bryant, C.J, Scrace, S.F, Robinson, D, Matossova, N, Baker, L, Dokurno, P, Surgenor, A.E, Davis, B.E, Richardson, C.M, Murray, J.B, Moore, J.D. | | Deposit date: | 2010-08-25 | | Release date: | 2011-01-12 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of Cell-Active Phenyl-Imidazole Pin1 Inhibitors by Structure-Guided Fragment Evolution.
Bioorg.Med.Chem.Lett., 20, 2010
|
|
2XP6
 | | DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION | | Descriptor: | 2-(3-CHLORO-PHENYL)-5-METHYL-1H-IMIDAZOLE-4-CARBOXYLIC ACID, DODECAETHYLENE GLYCOL, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1 | | Authors: | Potter, A, Oldfield, V, Nunns, C, Fromont, C, Ray, S, Northfield, C.J, Bryant, C.J, Scrace, S.F, Robinson, D, Matossova, N, Baker, L, Dokurno, P, Surgenor, A.E, Davis, B.E, Richardson, C.M, Murray, J.B, Moore, J.D. | | Deposit date: | 2010-08-25 | | Release date: | 2011-01-12 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of Cell-Active Phenyl-Imidazole Pin1 Inhibitors by Structure-Guided Fragment Evolution.
Bioorg.Med.Chem.Lett., 20, 2010
|
|
2XPB
 | | DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION | | Descriptor: | 5-[BENZYL(METHYL)CARBAMOYL]-2-(3-CHLOROPHENYL)-1H-IMIDAZOLE-4-CARBOXYLIC ACID, DODECAETHYLENE GLYCOL, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1 | | Authors: | Potter, A, Oldfield, V, Nunns, C, Fromont, C, Ray, S, Northfield, C.J, Bryant, C.J, Scrace, S.F, Robinson, D, Matossova, N, Baker, L, Dokurno, P, Surgenor, A.E, Davis, B.E, Richardson, C.M, Murray, J.B, Moore, J.D. | | Deposit date: | 2010-08-25 | | Release date: | 2011-01-12 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Cell-Active Phenyl-Imidazole Pin1 Inhibitors by Structure-Guided Fragment Evolution.
Bioorg.Med.Chem.Lett., 20, 2010
|
|
2XP9
 | | DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION | | Descriptor: | 4-[BENZYL(CARBOXYMETHYL)CARBAMOYL]-2-PHENYL-1H-IMIDAZOLE-5-CARBOXYLIC ACID, DODECAETHYLENE GLYCOL, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1 | | Authors: | Potter, A, Oldfield, V, Nunns, C, Fromont, C, Ray, S, Northfield, C.J, Bryant, C.J, Scrace, S.F, Robinson, D, Matossova, N, Baker, L, Dokurno, P, Surgenor, A.E, Davis, B.E, Richardson, C.M, Murray, J.B, Moore, J.D. | | Deposit date: | 2010-08-25 | | Release date: | 2011-01-12 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of Cell-Active Phenyl-Imidazole Pin1 Inhibitors by Structure-Guided Fragment Evolution.
Bioorg.Med.Chem.Lett., 20, 2010
|
|
2XP7
 | | DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION | | Descriptor: | 2-PHENYL-1H-IMIDAZOLE-4,5-DICARBOXYLIC ACID, DODECAETHYLENE GLYCOL, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1 | | Authors: | Potter, A, Oldfield, V, Nunns, C, Fromont, C, Ray, S, Northfield, C.J, Bryant, C.J, Scrace, S.F, Robinson, D, Matossova, N, Baker, L, Dokurno, P, Surgenor, A.E, Davis, B.E, Richardson, C.M, Murray, J.B, Moore, J.D. | | Deposit date: | 2010-08-25 | | Release date: | 2011-01-12 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Cell-Active Phenyl-Imidazole Pin1 Inhibitors by Structure-Guided Fragment Evolution.
Bioorg.Med.Chem.Lett., 20, 2010
|
|
2XP8
 | | DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION | | Descriptor: | 4-(MORPHOLIN-4-YLCARBONYL)-2-PHENYL-1H-IMIDAZOLE-5-CARBOXYLIC ACID, DODECAETHYLENE GLYCOL, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1 | | Authors: | Potter, A, Oldfield, V, Nunns, C, Fromont, C, Ray, S, Northfield, C.J, Bryant, C.J, Scrace, S.F, Robinson, D, Matossova, N, Baker, L, Dokurno, P, Surgenor, A.E, Davis, B.E, Richardson, C.M, Murray, J.B, Moore, J.D. | | Deposit date: | 2010-08-25 | | Release date: | 2011-01-12 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of Cell-Active Phenyl-Imidazole Pin1 Inhibitors by Structure-Guided Fragment Evolution.
Bioorg.Med.Chem.Lett., 20, 2010
|
|
2XP5
 | | DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION | | Descriptor: | 5-METHYL-2-PHENYL-1H-IMIDAZOLE-4-CARBOXYLIC ACID, DODECAETHYLENE GLYCOL, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE NIMA-INTERACTING 1 | | Authors: | Potter, A, Oldfield, V, Nunns, C, Fromont, C, Ray, S, Northfield, C.J, Bryant, C.J, Scrace, S.F, Robinson, D, Matossova, N, Baker, L, Dokurno, P, Surgenor, A.E, Davis, B.E, Richardson, C.M, Murray, J.B, Moore, J.D. | | Deposit date: | 2010-08-25 | | Release date: | 2011-01-12 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of Cell-Active Phenyl-Imidazole Pin1 Inhibitors by Structure-Guided Fragment Evolution.
Bioorg.Med.Chem.Lett., 20, 2010
|
|
