Author results

2BR1
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STRUCTURE-BASED DESIGN OF NOVEL CHK1 INHIBITORS: INSIGHTS INTO HYDROGEN BONDING AND PROTEIN-LIGAND AFFINITY
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, 2-[5,6-BIS-(4-METHOXY-PHENYL)-FURO[2,3-D]PYRIMIDIN-4-YLAMINO]-ETHANOL, SULFATE ION
Authors:Foloppe, N., Fisher, L.M., Howes, R., Kierstan, P., Potter, A., Robertson, A.G.S., Surgenor, A.E.
Deposit date:2005-04-29
Release date:2005-05-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-Based Design of Novel Chk1 Inhibitors: Insights Into Hydrogen Bonding and Protein-Ligand Affinity.
J.Med.Chem., 48, 2005
2BRB
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STRUCTURE-BASED DESIGN OF NOVEL CHK1 INHIBITORS: INSIGHTS INTO HYDROGEN BONDING AND PROTEIN-LIGAND AFFINITY
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, 2-[(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)AMINO]ETHANOL, SULFATE ION
Authors:Foloppe, N., Fisher, L.M., Howes, R., Kierstan, P., Potter, A., Robertson, A.G.S., Surgenor, A.E.
Deposit date:2005-05-04
Release date:2005-05-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure-Based Design of Novel Chk1 Inhibitors: Insights Into Hydrogen Bonding and Protein-Ligand Affinity.
J.Med.Chem., 48, 2005
2BRG
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STRUCTURE-BASED DESIGN OF NOVEL CHK1 INHIBITORS: INSIGHTS INTO HYDROGEN BONDING AND PROTEIN-LIGAND AFFINITY
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, (5,6-DIPHENYL-FURO[2,3-D]PYRIMIDIN-4-YLAMINO)-ACETIC
Authors:Foloppe, N., Fisher, L.M., Howes, R., Kierstan, P., Potter, A., Robertson, A.G.S., Surgenor, A.E.
Deposit date:2005-05-05
Release date:2005-05-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure-Based Design of Novel Chk1 Inhibitors: Insights Into Hydrogen Bonding and Protein-Ligand Affinity.
J.Med.Chem., 48, 2005
2BRH
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STRUCTURE-BASED DESIGN OF NOVEL CHK1 INHIBITORS: INSIGHTS INTO HYDROGEN BONDING AND PROTEIN-LIGAND AFFINITY
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, N-(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)GLYCINE
Authors:Foloppe, N., Fisher, L.M., Howes, R., Kierstan, P., Potter, A., Robertson, A.G.S., Surgenor, A.E.
Deposit date:2005-05-05
Release date:2005-05-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure-Based Design of Novel Chk1 Inhibitors: Insights Into Hydrogen Bonding and Protein-Ligand Affinity.
J.Med.Chem., 48, 2005
2BRM
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STRUCTURE-BASED DESIGN OF NOVEL CHK1 INHIBITORS: INSIGHTS INTO HYDROGEN BONDING AND PROTEIN-LIGAND AFFINITY
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE
Authors:Foloppe, N., Fisher, L.M., Howes, R., Kierstan, P., Potter, A., Robertson, A.G.S., Surgenor, A.E.
Deposit date:2005-05-09
Release date:2005-05-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure-Based Design of Novel Chk1 Inhibitors: Insights Into Hydrogen Bonding and Protein-Ligand Affinity.
J.Med.Chem., 48, 2005
2BRN
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STRUCTURE-BASED DESIGN OF NOVEL CHK1 INHIBITORS: INSIGHTS INTO HYDROGEN BONDING AND PROTEIN-LIGAND AFFINITY
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, (2R)-1-[(5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)AMINO]PROPAN-2-OL
Authors:Foloppe, N., Fisher, L.M., Howes, R., Kierstan, P., Potter, A., Robertson, A.G.S., Surgenor, A.E.
Deposit date:2005-05-09
Release date:2005-05-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure-Based Design of Novel Chk1 Inhibitors: Insights Into Hydrogen Bonding and Protein-Ligand Affinity.
J.Med.Chem., 48, 2005
2BRO
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STRUCTURE-BASED DESIGN OF NOVEL CHK1 INHIBITORS: INSIGHTS INTO HYDROGEN BONDING AND PROTEIN-LIGAND AFFINITY
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, (2R)-3-{[(4Z)-5,6-DIPHENYL-6,7-DIHYDRO-4H-PYRROLO[2,3-D]PYRIMIDIN-4-YLIDENE]AMINO}PROPANE-1,2-DIOL
Authors:Foloppe, N., Fisher, L.M., Howes, R., Kierstan, P., Potter, A., Robertson, A.G.S., Surgenor, A.E.
Deposit date:2005-05-09
Release date:2005-05-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure-Based Design of Novel Chk1 Inhibitors: Insights Into Hydrogen Bonding and Protein-Ligand Affinity.
J.Med.Chem., 48, 2005
2C3J
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IDENTIFICATION OF A BURIED POCKET FOR POTENT AND SELECTIVE INHIBITION OF CHK1: PREDICTION AND VERIFICATION
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, DEBROMOHYMENIALDISINE, SULFITE ION
Authors:Foloppe, N., Fisher, L.M., Francis, G., Howes, R., Kierstan, P., Potter, A.
Deposit date:2005-10-10
Release date:2005-11-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Identification of a Buried Pocket for Potent and Selective Inhibition of Chk1: Prediction and Verification.
Bioorg.Med.Chem., 14, 2006
2C3K
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IDENTIFICATION OF A BURIED POCKET FOR POTENT AND SELECTIVE INHIBITION OF CHK1: PREDICTION AND VERIFICATION
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, 4-[3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOL-6-YL]-2-METHOXYPHENOL
Authors:Foloppe, N., Fisher, L.M., Francis, G., Howes, R., Kierstan, P., Potter, A.
Deposit date:2005-10-10
Release date:2005-11-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Identification of a Buried Pocket for Potent and Selective Inhibition of Chk1: Prediction and Verification.
Bioorg.Med.Chem., 14, 2006
2C3L
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IDENTIFICATION OF A BURIED POCKET FOR POTENT AND SELECTIVE INHIBITION OF CHK1: PREDICTION AND VERIFICATION
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, 3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOLE, SULFATE ION
Authors:Foloppe, N., Fisher, L.M., Francis, G., Howes, R., Kierstan, P., Potter, A.
Deposit date:2005-10-10
Release date:2005-11-23
Last modified:2017-07-12
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Identification of a Buried Pocket for Potent and Selective Inhibition of Chk1: Prediction and Verification.
Bioorg.Med.Chem., 14, 2006
2CGU
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IDENTIFICATION OF CHEMICALLY DIVERSE CHK1 INHIBITORS BY RECEPTOR- BASED VIRTUAL SCREENING
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, 2,2'-{[9-(HYDROXYIMINO)-9H-FLUORENE-2,7-DIYL]BIS(OXY)}DIACETIC ACID
Authors:Foloppe, N., Fisher, L.M., Howes, R., Potter, A., Robertson, A.G.S., Surgenor, A.E.
Deposit date:2006-03-09
Release date:2006-04-05
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Identification of Chemically Diverse Chk1 Inhibitors by Receptor-Based Virtual Screening.
Bioorg.Med.Chem., 14, 2006
2CGV
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IDENTIFICATION OF CHEMICALLY DIVERSE CHK1 INHIBITORS BY RECEPTOR- BASED VIRTUAL SCREENING
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, (2S)-1-AMINO-3-[(5-NITROQUINOLIN-8-YL)AMINO]PROPAN-2-OL
Authors:Foloppe, N., Fisher, L.M., Howes, R., Potter, A., Robertson, A.G.S., Surgenor, A.E.
Deposit date:2006-03-09
Release date:2006-04-05
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Identification of Chemically Diverse Chk1 Inhibitors by Receptor-Based Virtual Screening.
Bioorg.Med.Chem., 14, 2006
2CGW
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IDENTIFICATION OF CHEMICALLY DIVERSE CHK1 INHIBITORS BY RECEPTOR- BASED VIRTUAL SCREENING
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, 4,4'-(1-PROPYL-1H-1,2,4-TRIAZOLE-3,5-DIYL)BIS(2,5-DIHYDRO-1,2,5-OXADIAZOL-3-AMINE)
Authors:Foloppe, N., Fisher, L.M., Howes, R., Potter, A., Robertson, A.G.S., Surgenor, A.E.
Deposit date:2006-03-09
Release date:2006-04-05
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Identification of Chemically Diverse Chk1 Inhibitors by Receptor-Based Virtual Screening.
Bioorg.Med.Chem., 14, 2006
2CGX
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IDENTIFICATION OF CHEMICALLY DIVERSE CHK1 INHIBITORS BY RECEPTOR- BASED VIRTUAL SCREENING
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, 2-[(6-AMINO-7H-PURIN-8-YL)THIO]ACETAMIDE
Authors:Foloppe, N., Fisher, L.M., Howes, R., Potter, A., Robertson, A.G.S., Surgenor, A.E.
Deposit date:2006-03-09
Release date:2006-04-05
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Identification of Chemically Diverse Chk1 Inhibitors by Receptor-Based Virtual Screening.
Bioorg.Med.Chem., 14, 2006
4FCP
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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:2012-11-07
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
4FCQ
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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:Heat shock protein HSP 90-alpha, 4-(2,4-dimethylphenyl)-2-(methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
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:2012-11-07
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
4FCR
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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:Heat shock protein HSP 90-alpha, 2-{[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide
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:2012-11-07
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
2UWD
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INHIBITION OF THE HSP90 MOLECULAR CHAPERONE IN VITRO AND IN VIVO BY NOVEL, SYNTHETIC, POTENT RESORCINYLIC PYRAZOLE, ISOXAZOLE AMIDE ANALOGS
Descriptor:HEAT SHOCK PROTEIN HSP 90-ALPHA, MAGNESIUM ION, SULFATE ION, ...
Authors:Sharp, S.Y., Prodromou, C., Boxall, K., Powers, M.V., Holmes, J.L., Box, G., Matthews, T.P., Cheung, K.M., Kalusa, A., James, K., Hayes, A., Hardcastle, A., Dymock, B., Brough, P.A., Barril, X., Cansfield, J.E., Wright, L.M., Surgenor, A., Foloppe, N., Aherne, W., Pearl, L., Jones, K., McDonald, E., Raynaud, F., Eccles, S., Drysdale, M., Workman, P.
Deposit date:2007-03-20
Release date:2007-04-24
Last modified:2018-02-28
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Inhibition of the heat shock protein 90 molecular chaperone in vitro and in vivo by novel, synthetic, potent resorcinylic pyrazole/isoxazole amide analogues.
Mol. Cancer Ther., 6, 2007
3NLB
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NOVEL KINASE PROFILE HIGHLIGHTS THE TEMPORAL BASIS OF CONTEXT DEPENDENT CHECKPOINT PATHWAYS TO CELL DEATH
Descriptor:Serine/threonine-protein kinase Chk1, 3-methyl-5-[5-(1-methylethyl)-1H-benzimidazol-2-yl]-N-(1-methylpiperidin-4-yl)-1H-pyrazole-4-carboxamide
Authors:Massey, A.J., Borgognoni, J., Bentley, C., Foloppe, N., Fiumana, A., Walmsley, L.
Deposit date:2010-06-21
Release date:2011-05-18
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Context-dependent cell cycle checkpoint abrogation by a novel kinase inhibitor
Plos One, 5, 2010
5DLS
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IDENTIFICATION OF NOVEL, IN VIVO ACTIVE CHK1 INHIBITORS UTILIZING STRUCTURE GUIDED DRUG DESIGN
Descriptor:Serine/threonine-protein kinase Chk1, 1-benzyl-N-(5-{5-[3-(dimethylamino)-2,2-dimethylpropoxy]-1H-indol-2-yl}-6-oxo-1,6-dihydropyridin-3-yl)-1H-pyrazole-4-carboxamide, SULFATE ION
Authors:Massey, A.J., Stokes, S., Browne, H., Foloppe, N., Fiumana, A., Scrace, S., Fallowfield, M., Bedford, S., Webb, P., Baker, L.M., Christie, M., Drysdale, M.J., Wood, M.
Deposit date:2015-09-07
Release date:2015-10-14
Last modified:2015-11-25
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Identification of novel, in vivo active Chk1 inhibitors utilizing structure guided drug design.
Oncotarget, 6, 2015
2LQO
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MRX1 REDUCED
Descriptor:Putative glutaredoxin Rv3198.1/MT3292
Authors:Buts, L., Van Laer, K., Messens, J.
Deposit date:2012-03-10
Release date:2012-10-03
Last modified:2013-03-06
Method:SOLUTION NMR
Cite:Mycoredoxin-1 is one of the missing links in the oxidative stress defence mechanism of Mycobacteria.
Mol.Microbiol., 86, 2012
2LQQ
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OXIDIZED MRX1
Descriptor:Putative glutaredoxin Rv3198.1/MT3292
Authors:Buts, L., Van Laer, K., Messens, J.
Deposit date:2012-03-11
Release date:2012-10-10
Last modified:2013-03-06
Method:SOLUTION NMR
Cite:Mycoredoxin-1 is one of the missing links in the oxidative stress defence mechanism of Mycobacteria.
Mol.Microbiol., 86, 2012
3FZF
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CRYSTAL STRUCTURE OF HSC70/BAG1 IN COMPLEX WITH ATP
Descriptor:Heat shock cognate 71 kDa protein, BAG family molecular chaperone regulator 1, ADENOSINE-5'-TRIPHOSPHATE
Authors:Dokurno, P., Williamson, D.S., Murray, J.B., Surgenor, A.E.
Deposit date:2009-01-26
Release date:2009-03-17
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Novel adenosine-derived inhibitors of 70 kDa heat shock protein, discovered through structure-based design
J.Med.Chem., 52, 2009
3FZH
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CRYSTAL STRUCTURES OF HSC70/BAG1 IN COMPLEX WITH SMALL MOLECULE INHIBITORS
Descriptor:Heat shock cognate 71 kDa protein, BAG family molecular chaperone regulator 1, (2R,3R,4S,5R)-2-(6,8-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Authors:Dokurno, P., Williamson, D.S., Murray, J.B., Surgenor, A.E.
Deposit date:2009-01-26
Release date:2009-03-17
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Novel adenosine-derived inhibitors of 70 kDa heat shock protein, discovered through structure-based design
J.Med.Chem., 52, 2009
3FZK
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CRYSTAL STRUCTURES OF HSC70/BAG1 IN COMPLEX WITH SMALL MOLECULE INHIBITORS
Descriptor:Heat shock cognate 71 kDa protein, BAG family molecular chaperone regulator 1, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ...
Authors:Dokurno, P., Williamson, D.S., Murray, J.B., Surgenor, A.E.
Deposit date:2009-01-26
Release date:2009-03-17
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Novel adenosine-derived inhibitors of 70 kDa heat shock protein, discovered through structure-based design
J.Med.Chem., 52, 2009
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