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
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2XPA
 | | DISCOVERY OF CELL-ACTIVE PHENYL-IMIDAZOLE PIN1 INHIBITORS BY STRUCTURE-GUIDED FRAGMENT EVOLUTION | | Descriptor: | 4-[(2-amino-2-oxoethyl)(methyl)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
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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
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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
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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
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4FCP
 | | Targetting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo [2,3-d] pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization | | Descriptor: | Heat shock protein HSP 90-alpha, N,N-dimethyl-7H-purin-6-amine | | Authors: | Davies, N.G.M, Browne, H, Davies, B, Foloppe, N, Geoffrey, S, Gibbons, B, Hart, T, Drysdale, M, Mansell, H, Massey, A, Matassova, N, Moore, J.D, Murray, J, Pratt, R, Ray, S, Roughley, S.D, Jensen, M.R, Schoepfer, J, Scriven, K, Simmonite, H, Stokes, S, Surgenor, A, Webb, P, Wright, L, Brough, P. | | Deposit date: | 2012-05-25 | | Release date: | 2012-10-24 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization.
Bioorg.Med.Chem., 20, 2012
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4FCR
 | | Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization | | Descriptor: | 2-{[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide, Heat shock protein HSP 90-alpha | | Authors: | Davies, N.G, Browne, H, Davis, B, Foloppe, N, Geoffrey, S, Gibbons, B, Hart, T, Drysdale, M.J, Mansell, H, Massey, A, Matassova, N, Moore, J.D, Murray, J, Pratt, R, Ray, S, Roughley, S.D, Jensen, M.R, Schoepfer, J, Scriven, K, Simmonite, H, Stokes, S, Surgenor, A, Webb, P, Wright, L, Brough, P. | | Deposit date: | 2012-05-25 | | Release date: | 2012-10-24 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.698 Å) | | Cite: | Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization.
Bioorg.Med.Chem., 20, 2012
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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
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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
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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
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4FCQ
 | | Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization | | Descriptor: | 4-(2,4-dimethylphenyl)-2-(methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Heat shock protein HSP 90-alpha | | Authors: | Davies, N.G, Browne, H, Davis, B, Foloppe, N, Geoffrey, S, Gibbons, B, Hart, T, Drysdale, M.J, Mansell, H, Massey, A, Matassova, N, Moore, J.D, Murray, J, Pratt, R, Ray, S, Roughley, S.D, Jensen, M.R, Schoepfer, J, Scriven, K, Simmonite, H, Stokes, S, Surgenor, A, Webb, P, Wright, L, Brough, P. | | Deposit date: | 2012-05-25 | | Release date: | 2012-10-24 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.151 Å) | | Cite: | Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization.
Bioorg.Med.Chem., 20, 2012
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8E6N
 | | X-ray structure of the Deinococcus radiodurans Nramp/MntH divalent transition metal transporter G223W mutant in an outward-open, manganese-bound state | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, DI(HYDROXYETHYL)ETHER, Divalent metal cation transporter MntH, ... | | Authors: | Bozzi, A.T, Ray, S, Zimanyi, C.M, Nicoludis, J.M, Gaudet, R. | | Deposit date: | 2022-08-22 | | Release date: | 2023-05-03 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | High-resolution structures with bound Mn 2+ and Cd 2+ map the metal import pathway in an Nramp transporter.
Elife, 12, 2023
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5JBI
 | | Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, LC52 and manganese | | Descriptor: | 1,2-ETHANEDIOL, 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic, ... | | Authors: | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | | Deposit date: | 2016-04-13 | | Release date: | 2016-08-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Targeting an Aromatic Hotspot in Plasmodium falciparum 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase with beta-Arylpropyl Analogues of Fosmidomycin.
Chemmedchem, 11, 2016
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5JO0
 | | Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, LC56 and manganese | | Descriptor: | 1,2-ETHANEDIOL, 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic, ... | | Authors: | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | | Deposit date: | 2016-05-01 | | Release date: | 2016-08-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Targeting an Aromatic Hotspot in Plasmodium falciparum 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase with beta-Arylpropyl Analogues of Fosmidomycin.
Chemmedchem, 11, 2016
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5JNL
 | | Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, LC54 and manganese | | Descriptor: | 1,2-ETHANEDIOL, 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic, ... | | Authors: | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | | Deposit date: | 2016-04-30 | | Release date: | 2016-08-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Targeting an Aromatic Hotspot in Plasmodium falciparum 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase with beta-Arylpropyl Analogues of Fosmidomycin.
Chemmedchem, 11, 2016
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5JC1
 | | Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, LC55 and manganese | | Descriptor: | 1,2-ETHANEDIOL, 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic, ... | | Authors: | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | | Deposit date: | 2016-04-14 | | Release date: | 2016-08-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Targeting an Aromatic Hotspot in Plasmodium falciparum 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase with beta-Arylpropyl Analogues of Fosmidomycin.
Chemmedchem, 11, 2016
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1QO7
 | | Structure of Aspergillus niger epoxide hydrolase | | Descriptor: | EPOXIDE HYDROLASE | | Authors: | Zou, J.-Y, Hallberg, B.M, Bergfors, T, Oesch, F, Arand, M, Mowbray, S.L, Jones, T.A. | | Deposit date: | 1999-11-04 | | Release date: | 2000-02-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure of Aspergillus Niger Epoxide Hydrolase at 1.8A Resolution: Implications for the Structure and Function of the Mammalian Microsomal Class of Epoxide Hydrolases
Structure, 8, 2000
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6TYA
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3CAI
 | | Crystal structure of Mycobacterium tuberculosis Rv3778c protein | | Descriptor: | POSSIBLE AMINOTRANSFERASE | | Authors: | Covarrubias, A.S, Larsson, A.M, Jones, T.A, Bergfors, T, Mowbray, S.L, Unge, T. | | Deposit date: | 2008-02-20 | | Release date: | 2008-03-11 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure and biochemical function studies of Mycobacterium tuberculosis essential protein Rv3778c
To be published
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1QX6
 | | Crystal structure of Sortase B complexed with E-64 | | Descriptor: | N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]-GUANIDINE, NPQTN specific sortase B | | Authors: | Zong, Y, Mazmanian, S.K, Schneewind, O, Narayana, S.V. | | Deposit date: | 2003-09-04 | | Release date: | 2004-04-06 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | The structure of sortase B, a cysteine transpeptidase that tethers surface protein to the Staphylococcus aureus cell wall
Structure, 12, 2004
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1QXA
 | | Crystal structure of Sortase B complexed with Gly3 | | Descriptor: | 2-(TRIMETHYLAMMONIUM)ETHYL THIOL, NPQTN specific sortase B, peptide GLY-GLY-GLY | | Authors: | Zong, Y, Mazmanian, S.K, Schneewind, O, Narayana, S.V. | | Deposit date: | 2003-09-05 | | Release date: | 2004-04-06 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The structure of sortase B, a cysteine transpeptidase that tethers surface protein to the Staphylococcus aureus cell wall
Structure, 12, 2004
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7VQF
 | | Phenol binding protein, MopR | | Descriptor: | ACETATE ION, PHENOL, Phenol sensing regulator, ... | | Authors: | Singh, J, Ray, S, Anand, R. | | Deposit date: | 2021-10-19 | | Release date: | 2022-09-07 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Phenol sensing in nature is modulated via a conformational switch governed by dynamic allostery.
J.Biol.Chem., 298, 2022
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1QWZ
 | | Crystal structure of Sortase B from S. aureus complexed with MTSET | | Descriptor: | 2-(TRIMETHYLAMMONIUM)ETHYL THIOL, NICKEL (II) ION, NPQTN specific sortase B, ... | | Authors: | Zong, Y, Mazmanian, S.K, Schneewind, O, Narayana, S.V. | | Deposit date: | 2003-09-03 | | Release date: | 2004-04-06 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | The structure of sortase B, a cysteine transpeptidase that tethers surface protein to the Staphylococcus aureus cell wall
Structure, 12, 2004
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2ANJ
 | | Crystal Structure of the Glur2 Ligand Binding Core (S1S2J-Y450W) Mutant in Complex With the Partial Agonist Kainic Acid at 2.1 A Resolution | | Descriptor: | 3-(CARBOXYMETHYL)-4-ISOPROPENYLPROLINE, Glutamate receptor 2 | | Authors: | Holm, M.M, Naur, P, Vestergaard, B, Geballe, M.T, Gajhede, M, Kastrup, J.S, Traynelis, S.F, Egebjerg, J. | | Deposit date: | 2005-08-11 | | Release date: | 2005-08-30 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A Binding Site Tyrosine Shapes Desensitization Kinetics and Agonist Potency at GluR2: a mutagenic, kinetic, and crystallographic study
J.Biol.Chem., 280, 2005
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3ZXR
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