Author results

2JEW
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CRYSTAL STRUCTURE OF ((2S)-5-AMINO-2-((1-N-PROPYL-1H-IMIDAZOL-4-YL) METHYL)PENTANOIC ACID) UK396,082 A TAFIA INHIBITOR, BOUND TO ACTIVATED PORCINE PANCREATIC CARBOXYPEPTIDASEB
Descriptor:CARBOXYPEPTIDASE B, ZINC ION, (2S)-5-AMINO-2-[(1-PROPYL-1H-IMIDAZOL-4-YL)METHYL]PENTANOIC ACID
Authors:Brown, D.G., Moore, R.S.
Deposit date:2007-01-24
Release date:2007-11-20
Last modified:2017-12-20
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Discovery of potent & selective inhibitors of activated thrombin-activatable fibrinolysis inhibitor for the treatment of thrombosis.
J. Med. Chem., 50, 2007
2WTV
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AURORA-A INHIBITOR STRUCTURE
Descriptor:SERINE/THREONINE-PROTEIN KINASE 6 AURORA/IPL1-RELATED KINASE 1, BREAST TUMOR-AMPLIFIED KINASE, AURORA-A, ...
Authors:Kosmopoulou, M., Bayliss, R.
Deposit date:2009-09-22
Release date:2010-01-26
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Crystal Structure of an Aurora-A Mutant that Mimics Aurora-B Bound to Mln8054: Insights Into Selectivity and Drug Design.
Biochem.J., 427, 2010
2WTW
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AURORA-A INHIBITOR STRUCTURE (2ND CRYSTAL FORM)
Descriptor:SERINE/THREONINE-PROTEIN KINASE 6 AURORA/IPL1-RELATED KINASE 1, BREAST TUMOR-AMPLIFIED KINASE, AURORA-A, ...
Authors:Kosmopoulou, M., Bayliss, R.
Deposit date:2009-09-24
Release date:2010-01-26
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.302 Å)
Cite:Crystal Structure of an Aurora-A Mutant that Mimics Aurora-B Bound to Mln8054: Insights Into Selectivity and Drug Design.
Biochem.J., 427, 2010
2X6D
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AURORA-A BOUND TO AN INHIBITOR
Descriptor:SERINE/THREONINE-PROTEIN KINASE 6, SULFATE ION, 6-BROMO-7-[4-(4-CHLOROBENZYL)PIPERAZIN-1-YL]-2-[4-(MORPHOLIN-4-YLMETHYL)PHENYL]-3H-IMIDAZO[4,5-B]PYRIDINE
Authors:Kosmopoulou, M., Bayliss, R.
Deposit date:2010-02-17
Release date:2010-07-07
Last modified:2019-10-30
Method:X-RAY DIFFRACTION (2.796 Å)
Cite:Imidazo[4,5-b]pyridine derivatives as inhibitors of Aurora kinases: lead optimization studies toward the identification of an orally bioavailable preclinical development candidate.
J. Med. Chem., 53, 2010
2X6E
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AURORA-A BOUND TO AN INHIBITOR
Descriptor:SERINE/THREONINE-PROTEIN KINASE 6, 6-BROMO-7-{4-[(5-METHYLISOXAZOL-3-YL)METHYL]PIPERAZIN-1-YL}-2-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-IMIDAZO[4,5-B]PYRIDINE
Authors:Kosmopoulou, M., Bayliss, R.
Deposit date:2010-02-17
Release date:2010-07-07
Last modified:2018-02-28
Method:X-RAY DIFFRACTION (3.35 Å)
Cite:Imidazo[4,5-b]pyridine derivatives as inhibitors of Aurora kinases: lead optimization studies toward the identification of an orally bioavailable preclinical development candidate.
J. Med. Chem., 53, 2010
2XNE
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STRUCTURE OF AURORA-A BOUND TO AN IMIDAZOPYRAZINE INHIBITOR
Descriptor:SERINE/THREONINE-PROTEIN KINASE 6, 3-chloro-N-(4-morpholin-4-ylphenyl)-6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-amine
Authors:Kosmopoulou, M., Bayliss, R.
Deposit date:2010-08-02
Release date:2010-09-22
Last modified:2018-02-28
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure-based design of imidazo[1,2-a]pyrazine derivatives as selective inhibitors of Aurora-A kinase in cells.
Bioorg. Med. Chem. Lett., 20, 2010
2XNG
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STRUCTURE OF AURORA-A BOUND TO A SELECTIVE IMIDAZOPYRAZINE INHIBITOR
Descriptor:SERINE/THREONINE-PROTEIN KINASE 6, N-(3-{3-chloro-8-[(4-morpholin-4-ylphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzyl)methanesulfonamide
Authors:Kosmopoulou, M., Bayliss, R.
Deposit date:2010-08-02
Release date:2010-09-22
Last modified:2018-02-28
Method:X-RAY DIFFRACTION (2.605 Å)
Cite:Structure-based design of imidazo[1,2-a]pyrazine derivatives as selective inhibitors of Aurora-A kinase in cells.
Bioorg. Med. Chem. Lett., 20, 2010
2XOC
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C-TERMINAL CYSTEINE-RICH DOMAIN OF HUMAN CHFR BOUND TO MADPR
Descriptor:E3 UBIQUITIN-PROTEIN LIGASE CHFR, ZINC ION, TRIETHYLENE GLYCOL, ...
Authors:Oberoi, J., Bayliss, R.
Deposit date:2010-08-11
Release date:2010-09-29
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Structural Basis of Poly(Adp-Ribose) Recognition by the Multizinc Binding Domain of Checkpoint with Forkhead-Associated and Ring Domains (Chfr).
J.Biol.Chem., 285, 2010
2XOY
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C-TERMINAL CYSTEINE-RICH DOMAIN OF HUMAN CHFR BOUND TO P(1),P(2)- DIADENOSINE-5'-PYROPHOSPHATE
Descriptor:E3 UBIQUITIN-PROTEIN LIGASE CHFR, ZINC ION, ADENOSINE MONOPHOSPHATE, ...
Authors:Oberoi, J., Bayliss, R.
Deposit date:2010-08-24
Release date:2010-09-29
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structural Basis of Poly(Adp-Ribose) Recognition by the Multizinc Binding Domain of Checkpoint with Forkhead-Associated and Ring Domains (Chfr).
J.Biol.Chem., 285, 2010
2XOZ
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C-TERMINAL CYSTEINE RICH DOMAIN OF HUMAN CHFR BOUND TO AMP
Descriptor:E3 UBIQUITIN-PROTEIN LIGASE CHFR, ZINC ION, ADENOSINE MONOPHOSPHATE
Authors:Oberoi, J., Bayliss, R.
Deposit date:2010-08-24
Release date:2010-09-29
Last modified:2012-03-07
Method:X-RAY DIFFRACTION (2.374 Å)
Cite:Structural Basis of Poly(Adp-Ribose) Recognition by the Multizinc Binding Domain of Checkpoint with Forkhead-Associated and Ring Domains (Chfr).
J.Biol.Chem., 285, 2010
2XP0
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C-TERMINAL CYSTEINE-RICH DOMAIN OF HUMAN CHFR
Descriptor:E3 UBIQUITIN-PROTEIN LIGASE CHFR, ZINC ION
Authors:Oberoi, J., Bayliss, R.
Deposit date:2010-08-24
Release date:2010-09-29
Last modified:2012-09-05
Method:X-RAY DIFFRACTION (1.978 Å)
Cite:Structural Basis of Poly(Adp-Ribose) Recognition by the Multizinc Binding Domain of Checkpoint with Forkhead-Associated and Ring Domains (Chfr).
J.Biol.Chem., 285, 2010
4A9R
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CRYSTAL STRUCTURE OF HUMAN CHK2 IN COMPLEX WITH BENZIMIDAZOLE CARBOXAMIDE INHIBITOR
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK2, NITRATE ION, 2-[4-(4-CHLOROPHENOXY)PHENYL]-1H-BENZIMIDAZOLE-6-CARBOXAMIDE, ...
Authors:Matijssen, C., Silva-Santisteban, M.C., Westwood, I.M., Siddique, S., Choi, V., Sheldrake, P., van Montfort, R.L.M., Blagg, J.
Deposit date:2011-11-28
Release date:2012-10-10
Last modified:2012-11-07
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Benzimidazole Inhibitors of the Protein Kinase Chk2: Clarification of the Binding Mode by Flexible Side Chain Docking and Protein-Ligand Crystallography
Bioorg.Med.Chem., 20, 2012
4A9S
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CRYSTAL STRUCTURE OF HUMAN CHK2 IN COMPLEX WITH BENZIMIDAZOLE CARBOXAMIDE INHIBITOR
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK2, NITRATE ION, 2-(4-(3-HYDROXYPHENOXY)PHENYL)-1H-BENZO[D]IMIDAZOLE-5-CARBOXAMIDE
Authors:Matijssen, C., Silva-Santisteban, M.C., Westwood, I.M., Siddique, S., Choi, V., Sheldrake, P., van Montfort, R.L.M., Blagg, J.
Deposit date:2011-11-28
Release date:2012-10-10
Last modified:2012-11-07
Method:X-RAY DIFFRACTION (2.66 Å)
Cite:Benzimidazole Inhibitors of the Protein Kinase Chk2: Clarification of the Binding Mode by Flexible Side Chain Docking and Protein-Ligand Crystallography.
Bioorg.Med.Chem., 20, 2012
4A9T
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CRYSTAL STRUCTURE OF HUMAN CHK2 IN COMPLEX WITH BENZIMIDAZOLE CARBOXAMIDE INHIBITOR
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK2, 2-(4-{[1-(4-CHLOROBENZYL)PIPERIDIN-4-YL]METHOXY}PHENYL)-1H-BENZIMIDAZOLE-5-CARBOXAMIDE, NITRATE ION, ...
Authors:Matijssen, C., Silva-Santisteban, M.C., Westwood, I.M., Siddique, S., Choi, V., Sheldrake, P., van Montfort, R.L.M., Blagg, J.
Deposit date:2011-11-28
Release date:2012-10-10
Last modified:2012-11-07
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Benzimidazole Inhibitors of the Protein Kinase Chk2: Clarification of the Binding Mode by Flexible Side Chain Docking and Protein-Ligand Crystallography.
Bioorg.Med.Chem., 20, 2012
4A9U
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CRYSTAL STRUCTURE OF HUMAN CHK2 IN COMPLEX WITH BENZIMIDAZOLE CARBOXAMIDE INHIBITOR
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK2, NITRATE ION, 1,2-ETHANEDIOL, ...
Authors:Matijssen, C., Silva-Santisteban, M.C., Westwood, I.M., Siddique, S., Choi, V., Sheldrake, P., van Montfort, R.L.M., Blagg, J.
Deposit date:2011-11-28
Release date:2012-10-10
Last modified:2012-11-07
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Benzimidazole Inhibitors of the Protein Kinase Chk2: Clarification of the Binding Mode by Flexible Side Chain Docking and Protein-Ligand Crystallography
Bioorg.Med.Chem., 20, 2012
4B0G
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COMPLEX OF AURORA-A BOUND TO AN IMIDAZOPYRIDINE-BASED INHIBITOR
Descriptor:AURORA KINASE A, 6-bromo-2-(1-methyl-1H-imidazol-5-yl)-7-{4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl}-1H-imidazo[4,5-b]pyridine, SULFATE ION
Authors:Kosmopoulou, M., Bayliss, R.
Deposit date:2012-07-02
Release date:2013-03-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Optimization of Imidazo[4,5-B]Pyridine-Based Kinase Inhibitors: Identification of a Dual Flt3/Aurora Kinase Inhibitor as an Orally Bioavailable Preclinical Development Candidate for the Treatment of Acute Myeloid Leukemia.
J.Med.Chem., 55, 2012
4BDA
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FRAGMENT-BASED SCREENING IDENTIFIES A NEW AREA FOR INHIBITOR BINDING TO CHECKPOINT KINASE 2 (CHK2)
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK2, NITRATE ION, 1,2-ETHANEDIOL, ...
Authors:Silva-Santisteban, M.C., Westwood, I.M., Boxall, K., Brown, N., Peacock, S., McAndrew, C., Barrie, E., Richards, M., Mirza, A., Oliver, A.W., Burke, R., Hoelder, S., Jones, K., Aherne, G.W., Blagg, J., Collins, I., Garrett, M.D., van Montfort, R.L.M.
Deposit date:2012-10-05
Release date:2013-06-26
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Plos One, 8, 2013
4BDB
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FRAGMENT-BASED SCREENING IDENTIFIES A NEW AREA FOR INHIBITOR BINDING TO CHECKPOINT KINASE 2 (CHK2)
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK2, NITRATE ION, 1,2-ETHANEDIOL, ...
Authors:Silva-Santisteban, M.C., Westwood, I.M., Boxall, K., Brown, N., Peacock, S., McAndrew, C., Barrie, E., Richards, M., Mirza, A., Oliver, A.W., Burke, R., Hoelder, S., Jones, K., Aherne, G.W., Blagg, J., Collins, I., Garrett, M.D., van Montfort, R.L.M.
Deposit date:2012-10-05
Release date:2013-06-26
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Plos One, 8, 2013
4BDC
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FRAGMENT-BASED SCREENING IDENTIFIES A NEW AREA FOR INHIBITOR BINDING TO CHECKPOINT KINASE 2 (CHK2)
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK2, N-(furan-2-ylmethyl)quinoxaline-6-carboxamide, NITRATE ION, ...
Authors:Silva-Santisteban, M.C., Westwood, I.M., Boxall, K., Brown, N., Peacock, S., McAndrew, C., Barrie, E., Richards, M., Mirza, A., Oliver, A.W., Burke, R., Hoelder, S., Jones, K., Aherne, G.W., Blagg, J., Collins, I., Garrett, M.D., van Montfort, R.L.M.
Deposit date:2012-10-05
Release date:2013-06-26
Method:X-RAY DIFFRACTION (3 Å)
Cite:Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Plos One, 8, 2013
4BDD
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FRAGMENT-BASED SCREENING IDENTIFIES A NEW AREA FOR INHIBITOR BINDING TO CHECKPOINT KINASE 2 (CHK2)
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK2, 1,2-ETHANEDIOL, 1-(TERT-BUTYL)-3-(QUINOXALIN-6-YL)UREA, ...
Authors:Silva-Santisteban, M.C., Westwood, I.M., Boxall, K., Brown, N., Peacock, S., McAndrew, C., Barrie, E., Richards, M., Mirza, A., Oliver, A.W., Burke, R., Hoelder, S., Jones, K., Aherne, G.W., Blagg, J., Collins, I., Garrett, M.D., van Montfort, R.L.M.
Deposit date:2012-10-05
Release date:2013-06-26
Method:X-RAY DIFFRACTION (2.67 Å)
Cite:Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Plos One, 8, 2013
4BDE
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FRAGMENT-BASED SCREENING IDENTIFIES A NEW AREA FOR INHIBITOR BINDING TO CHECKPOINT KINASE 2 (CHK2)
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK2, NITRATE ION, 1,2-ETHANEDIOL, ...
Authors:Silva-Santisteban, M.C., Westwood, I.M., Boxall, K., Brown, N., Peacock, S., McAndrew, C., Barrie, E., Richards, M., Mirza, A., Oliver, A.W., Burke, R., Hoelder, S., Jones, K., Aherne, G.W., Blagg, J., Collins, I., Garrett, M.D., van Montfort, R.L.M.
Deposit date:2012-10-05
Release date:2013-06-26
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Plos One, 8, 2013
4BDF
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FRAGMENT-BASED SCREENING IDENTIFIES A NEW AREA FOR INHIBITOR BINDING TO CHECKPOINT KINASE 2 (CHK2)
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK2, 5-METHYL-3-PHENYL-1H-PYRAZOLE, NITRATE ION, ...
Authors:Silva-Santisteban, M.C., Westwood, I.M., Boxall, K., Brown, N., Peacock, S., McAndrew, C., Barrie, E., Richards, M., Mirza, A., Oliver, A.W., Burke, R., Hoelder, S., Jones, K., Aherne, G.W., Blagg, J., Collins, I., Garrett, M.D., van Montfort, R.L.M.
Deposit date:2012-10-05
Release date:2013-06-26
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Plos One, 8, 2013
4BDG
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FRAGMENT-BASED SCREENING IDENTIFIES A NEW AREA FOR INHIBITOR BINDING TO CHECKPOINT KINASE 2 (CHK2)
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK2, 3-(PYRIDIN-3-YL)-1H-PYRAZOL-5-AMINE, NITRATE ION, ...
Authors:Silva-Santisteban, M.C., Westwood, I.M., Boxall, K., Brown, N., Peacock, S., McAndrew, C., Barrie, E., Richards, M., Mirza, A., Oliver, A.W., Burke, R., Hoelder, S., Jones, K., Aherne, G.W., Blagg, J., Collins, I., Garrett, M.D., van Montfort, R.L.M.
Deposit date:2012-10-05
Release date:2013-06-26
Method:X-RAY DIFFRACTION (2.84 Å)
Cite:Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Plos One, 8, 2013
4BDH
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FRAGMENT-BASED SCREENING IDENTIFIES A NEW AREA FOR INHIBITOR BINDING TO CHECKPOINT KINASE 2 (CHK2)
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK2, NITRATE ION, 3-METHYL-4-(THIOPHEN-2-YL)-1H-PYRAZOL-5-AMINE, ...
Authors:Silva-Santisteban, M.C., Westwood, I.M., Boxall, K., Brown, N., Peacock, S., McAndrew, C., Barrie, E., Richards, M., Mirza, A., Oliver, A.W., Burke, R., Hoelder, S., Jones, K., Aherne, G.W., Blagg, J., Collins, I., Garrett, M.D., van Montfort, R.L.M.
Deposit date:2012-10-05
Release date:2013-06-26
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Plos One, 8, 2013
4BDI
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FRAGMENT-BASED SCREENING IDENTIFIES A NEW AREA FOR INHIBITOR BINDING TO CHECKPOINT KINASE 2 (CHK2)
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK2, 1-acetyl-N-(5-methylpyridin-2-yl)piperidine-4-carboxamide, NITRATE ION, ...
Authors:Silva-Santisteban, M.C., Westwood, I.M., Boxall, K., Brown, N., Peacock, S., McAndrew, C., Barrie, E., Richards, M., Mirza, A., Oliver, A.W., Burke, R., Hoelder, S., Jones, K., Aherne, G.W., Blagg, J., Collins, I., Garrett, M.D., van Montfort, R.L.M.
Deposit date:2012-10-05
Release date:2013-06-26
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Plos One, 8, 2013