Author results

1GME
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CRYSTAL STRUCTURE AND ASSEMBLY OF AN EUKARYOTIC SMALL HEAT SHOCK PROTEIN
Descriptor:HEAT SHOCK PROTEIN 16.9B
Authors:Van Montfort, R.L.M., Basha, E., Friedrich, K.L., Slingsby, C., Vierling, E.
Deposit date:2001-09-13
Release date:2001-11-29
Last modified:2017-07-05
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Crystal Structure and Assembly of an Eukaryotic Small Heat Shock Protein
Nat.Struct.Biol., 8, 2001
1OKI
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CRYSTAL STRUCTURE OF TRUNCATED HUMAN BETA-B1-CRYSTALLIN
Descriptor:BETA CRYSTALLIN B1
Authors:van Montfort, R.L.M., Bateman, O.A., Lubsen, N.H., Slingsby, C.
Deposit date:2003-07-25
Release date:2004-01-22
Last modified:2018-03-28
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Crystal Structure of Truncated Human Beta-B1-Crystallin
Protein Sci., 12, 2003
2C8W
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THROMBIN INHIBITORS
Descriptor:THROMBIN LIGHT CHAIN, THROMBIN HEAVY CHAIN, HIRUDIN VARIANT-2, ...
Authors:Howard, N., Abell, C., Blakemore, W., Carr, R., Chessari, G., Congreve, M., Howard, S., Jhoti, H., Murray, C.W., Seavers, L.C.A., van Montfort, R.L.M.
Deposit date:2005-12-08
Release date:2006-07-04
Last modified:2017-06-28
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
2C8X
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THROMBIN INHIBITORS
Descriptor:THROMBIN LIGHT CHAIN, THROMBIN HEAVY CHAIN, HIRUDIN VARIANT-2, ...
Authors:Howard, N., Abell, C., Blakemore, W., Carr, R., Chessari, G., Congreve, M., Howard, S., Jhoti, H., Murray, C.W., Seavers, L.C.A., van Montfort, R.L.M.
Deposit date:2005-12-08
Release date:2006-07-04
Last modified:2017-06-28
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
2C8Y
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THROMBIN INHIBITORS
Descriptor:THROMBIN LIGHT CHAIN, THROMBIN HEAVY CHAIN, HIRUDIN VARIANT-2, ...
Authors:Howard, N., Abell, C., Blakemore, W., Carr, R., Chessari, G., Congreve, M., Howard, S., Jhoti, H., Murray, C.W., Seavers, L.C.A., van Montfort, R.L.M.
Deposit date:2005-12-08
Release date:2006-07-04
Last modified:2017-06-28
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
2C8Z
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THROMBIN INHIBITORS
Descriptor:THROMBIN, LIGHT CHAIN, THROMBIN HEAVY CHAIN, ...
Authors:Howard, N., Abell, C., Blakemore, W., Carr, R., Chessari, G., Congreve, M., Howard, S., Jhoti, H., Murray, C.W., Seavers, L.C.A., van Montfort, R.L.M.
Deposit date:2005-12-08
Release date:2006-07-04
Last modified:2017-06-28
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
2C90
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THROMBIN INHIBITORS
Descriptor:THROMBIN LIGHT CHAIN, THROMBIN HEAVY CHAIN, HIRUDIN VARIANT-2, ...
Authors:Howard, N., Abell, C., Blakemore, W., Carr, R., Chessari, G., Congreve, M., Howard, S., Jhoti, H., Murray, C.W., Seavers, L.C.A., van Montfort, R.L.M.
Deposit date:2005-12-08
Release date:2006-07-04
Last modified:2017-06-28
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
2C93
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THROMBIN INHIBITORS
Descriptor:THROMBIN, LIGHT CHAIN, THROMBIN HEAVY CHAIN, ...
Authors:Howard, N., Abell, C., Blakemore, W., Carr, R., Chessari, G., Congreve, M., Howard, S., Jhoti, H., Murray, C.W., Seavers, L.C.A., van Montfort, R.L.M.
Deposit date:2005-12-09
Release date:2006-07-04
Last modified:2017-06-28
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
J.Med.Chem., 49, 2006
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
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
4BDJ
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FRAGMENT-BASED SCREENING IDENTIFIES A NEW AREA FOR INHIBITOR BINDING TO CHECKPOINT KINASE 2 (CHK2)
Descriptor:CHECKPOINT KINASE 2, 3-cyclopropyl-4-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridine, 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 (3.01 Å)
Cite:Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Plos One, 8, 2013
4BDK
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FRAGMENT-BASED SCREENING IDENTIFIES A NEW AREA FOR INHIBITOR BINDING TO CHECKPOINT KINASE 2 (CHK2)
Descriptor:CHECKPOINT KINASE 2, N-[(4-methoxyphenyl)methyl]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
Last modified:2017-07-05
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Plos One, 8, 2013
4BHZ
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SCAFFOLD FOCUSED VIRTUAL SCREENING: PROSPECTIVE APPLICATION TO THE DISCOVERY OF TTK INHIBITOR
Descriptor:DUAL SPECIFICITY PROTEIN KINASE TTK, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, thieno[2,3-c][2,6]naphthyridine, ...
Authors:Langdon, S.R., Westwood, I.M., van Montfort, R.L.M., Brown, N., Blagg, J.
Deposit date:2013-04-09
Release date:2013-05-22
Last modified:2013-06-05
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Scaffold-Focused Virtual Screening: Prospective Application to the Discovery of Ttk Inhibitors.
J.Chem.Inf.Model, 53, 2013
4BI0
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SCAFFOLD FOCUSED VIRTUAL SCREENING: PROSPECTIVE APPLICATION TO THE DISCOVERY OF TTK INHIBITOR
Descriptor:DUAL SPECIFICITY PROTEIN KINASE TTK, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, 5H-pyrimido[5,4-b]indole, ...
Authors:Langdon, S.R., Westwood, I.M., van Montfort, R.L.M., Brown, N., Blagg, J.
Deposit date:2013-04-09
Release date:2013-05-22
Last modified:2015-01-14
Method:X-RAY DIFFRACTION (2.84 Å)
Cite:Scaffold-Focused Virtual Screening: Prospective Application to the Discovery of Ttk Inhibitors.
J.Chem.Inf.Model, 53, 2013
4BI1
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SCAFFOLD FOCUSED VIRTUAL SCREENING: PROSPECTIVE APPLICATION TO THE DISCOVERY OF TTK INHIBITOR
Descriptor:DUAL SPECIFICITY PROTEIN KINASE TTK, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, thieno[3,2-c][2,6]naphthyridine, ...
Authors:Langdon, S.R., Westwood, I.M., van Montfort, R.L.M., Brown, N., Blagg, J.
Deposit date:2013-04-09
Release date:2013-05-22
Last modified:2013-06-05
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Scaffold-Focused Virtual Screening: Prospective Application to the Discovery of Ttk Inhibitors.
J.Chem.Inf.Model, 53, 2013
4BI2
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SCAFFOLD FOCUSED VIRTUAL SCREENING: PROSPECTIVE APPLICATION TO THE DISCOVERY OF TTK INHIBITOR
Descriptor:DUAL SPECIFICITY PROTEIN KINASE TTK, 1,2-ETHANEDIOL, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, ...
Authors:Langdon, S.R., Westwood, I.M., van Montfort, R.L.M., Brown, N., Blagg, J.
Deposit date:2013-04-09
Release date:2013-05-22
Last modified:2013-06-05
Method:X-RAY DIFFRACTION (3.11 Å)
Cite:Scaffold-Focused Virtual Screening: Prospective Application to the Discovery of Ttk Inhibitors.
J.Chem.Inf.Model, 53, 2013
4C33
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PKA-S6K1 CHIMERA APO
Descriptor:CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA
Authors:Couty, S., Westwood, I.M., Kalusa, A., Cano, C., Travers, J., Boxall, K., Chow, C.L., Burns, S., Schmitt, J., Pickard, L., Barillari, C., McAndrew, P.C., Clarke, P.A., Linardopoulos, S., Griffin, R.J., Aherne, G.W., Raynaud, F.I., Workman, P., Jones, K., van Montfort, R.L.M.
Deposit date:2013-08-21
Release date:2013-10-09
Last modified:2013-11-20
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:The Discovery of Potent Ribosomal S6 Kinase Inhibitors by High-Throughput Screening and Structure-Guided Drug Design.
Oncotarget, 4, 2013
4C34
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PKA-S6K1 CHIMERA WITH STAUROSPORINE BOUND
Descriptor:CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, STAUROSPORINE, ...
Authors:Couty, S., Westwood, I.M., Kalusa, A., Cano, C., Travers, J., Boxall, K., Chow, C.L., Burns, S., Schmitt, J., Pickard, L., Barillari, C., McAndrew, P.C., Clarke, P.A., Linardopoulos, S., Griffin, R.J., Aherne, G.W., Raynaud, F.I., Workman, P., Jones, K., van Montfort, R.L.M.
Deposit date:2013-08-21
Release date:2013-10-09
Last modified:2013-11-20
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:The Discovery of Potent Ribosomal S6 Kinase Inhibitors by High-Throughput Screening and Structure-Guided Drug Design.
Oncotarget, 4, 2013
4C35
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PKA-S6K1 CHIMERA WITH COMPOUND 1 (NU1085) BOUND
Descriptor:CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, 2-(4-hydroxyphenyl)-1H-benzimidazole-4-carboxamide, ...
Authors:Couty, S., Westwood, I.M., Kalusa, A., Cano, C., Travers, J., Boxall, K., Chow, C.L., Burns, S., Schmitt, J., Pickard, L., Barillari, C., McAndrew, P.C., Clarke, P.A., Linardopoulos, S., Griffin, R.J., Aherne, G.W., Raynaud, F.I., Workman, P., Jones, K., van Montfort, R.L.M.
Deposit date:2013-08-21
Release date:2013-10-09
Last modified:2013-11-20
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:The Discovery of Potent Ribosomal S6 Kinase Inhibitors by High-Throughput Screening and Structure-Guided Drug Design.
Oncotarget, 4, 2013
4C36
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PKA-S6K1 CHIMERA WITH COMPOUND 15E (CCT147581) BOUND
Descriptor:CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, 4-[1-(cyclopropylmethyl)-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine, ...
Authors:Couty, S., Westwood, I.M., Kalusa, A., Cano, C., Travers, J., Boxall, K., Chow, C.L., Burns, S., Schmitt, J., Pickard, L., Barillari, C., McAndrew, P.C., Clarke, P.A., Linardopoulos, S., Griffin, R.J., Aherne, G.W., Raynaud, F.I., Workman, P., Jones, K., van Montfort, R.L.M.
Deposit date:2013-08-21
Release date:2013-10-09
Last modified:2013-11-20
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:The Discovery of Potent Ribosomal S6 Kinase Inhibitors by High-Throughput Screening and Structure-Guided Drug Design.
Oncotarget, 4, 2013
4C37
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PKA-S6K1 CHIMERA WITH COMPOUND 21A (CCT196539) BOUND
Descriptor:CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, 4-(6-bromo-1-ethyl-1H-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine, ...
Authors:Couty, S., Westwood, I.M., Kalusa, A., Cano, C., Travers, J., Boxall, K., Chow, C.L., Burns, S., Schmitt, J., Pickard, L., Barillari, C., McAndrew, P.C., Clarke, P.A., Linardopoulos, S., Griffin, R.J., Aherne, G.W., Raynaud, F.I., Workman, P., Jones, K., van Montfort, R.L.M.
Deposit date:2013-08-21
Release date:2013-10-09
Last modified:2013-11-20
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:The Discovery of Potent Ribosomal S6 Kinase Inhibitors by High-Throughput Screening and Structure-Guided Drug Design.
Oncotarget, 4, 2013
4C38
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PKA-S6K1 CHIMERA WITH COMPOUND 21E (CCT239066) BOUND
Descriptor:CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR PEPTIDE, 4-(1-ethyl-6-methyl-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine, ...
Authors:Couty, S., Westwood, I.M., Kalusa, A., Cano, C., Travers, J., Boxall, K., Chow, C.L., Burns, S., Schmitt, J., Pickard, L., Barillari, C., McAndrew, P.C., Clarke, P.A., Linardopoulos, S., Griffin, R.J., Aherne, G.W., Raynaud, F.I., Workman, P., Jones, K., van Montfort, R.L.M.
Deposit date:2013-08-21
Release date:2013-10-09
Last modified:2013-11-20
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:The Discovery of Potent Ribosomal S6 Kinase Inhibitors by High-Throughput Screening and Structure-Guided Drug Design.
Oncotarget, 4, 2013