Author results

5EHL
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RAPID DISCOVERY OF PYRIDO[3,4-D]PYRIMIDINE INHIBITORS OF MONOPOLAR SPINDLE KINASE 1 (MPS1) USING A STRUCTURE-BASED HYDRIDIZATION APPROACH
Descriptor:Dual specificity protein kinase TTK, 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea
Authors:Innocenti, P., Woodward, H.L., Solanki, S., Naud, N., Westwood, I.M., Cronin, N., Hayes, A., Roberts, J., Henley, A.T., Baker, R., Faisal, A., Mak, G., Box, G., Valenti, M., De Haven Brandon, A., O'Fee, L., Saville, J., Schmitt, J., Burke, R., van Montfort, R.L.M., Raymaud, F.I., Eccles, S.A., Linardopoulos, S., Blagg, J., Hoelder, S.
Deposit date:2015-10-28
Release date:2016-11-09
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (2.66 Å)
Cite:Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach
To Be Published
5EHO
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RAPID DISCOVERY OF PYRIDO[3,4-D]PYRIMIDINE INHIBITORS OF MONOPOLAR SPINDLE KINASE 1 (MPS1) USING A STRUCTURE-BASED HYDRIDIZATION APPROACH
Descriptor:Dual specificity protein kinase TTK, ~{N}8-cyclohexyl-~{N}2-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine, DIMETHYL SULFOXIDE
Authors:Innocenti, P., Woodward, H.L., Solanki, S., Naud, N., Westwood, I.M., Cronin, N., Hayes, A., Roberts, J., Henley, A.T., Baker, R., Faisal, A., Mak, G., Box, G., Valenti, M., De Haven Brandon, A., O'Fee, L., Saville, J., Schmitt, J., Burke, R., van Montfort, R.L.M., Raymaud, F.I., Eccles, S.A., Linardopoulos, S., Blagg, J., Hoelder, S.
Deposit date:2015-10-28
Release date:2016-11-09
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach
To Be Published
2XW7
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STRUCTURE OF MYCOBACTERIUM SMEGMATIS PUTATIVE REDUCTASE MS0308
Descriptor:DIHYDROFOLATE REDUCTASE, TETRAETHYLENE GLYCOL, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Evangelopoulos, D., Gupta, A., Lack, N., Cronin, N., Daviter, T., Sim, E., Keep, N.H., Bhakta, S.
Deposit date:2010-11-01
Release date:2010-12-01
Last modified:2014-02-05
Method:X-RAY DIFFRACTION (2 Å)
Cite:Characterization of an Oxidoreductase from the Arylamine N-Acetyltransferase Operon in Mycobacterium Smegmatis.
FEBS J., 278, 2011
4CAD
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MECHANISM OF FARNESYLATED CAAX PROTEIN PROCESSING BY THE INTEGRAL MEMBRANE PROTEASE RCE1
Descriptor:ANTIBODY FAB FRAGMENT LIGHT CHAIN, ANTIBODY FAB FRAGMENT HEAVY CHAIN, RAS AND A-FACTOR CONVERTING ENZYME 1, ...
Authors:Kulkarni, K., Manolaridis, I., Dodd, R.B., Cronin, N., Ogasawara, S., Iwata, S., Barford, D.
Deposit date:2013-10-08
Release date:2013-11-27
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Mechanism of Farnesylated Caax Protein Processing by the Intramembrane Protease Rce1
Nature, 504, 2013
5EH0
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RAPID DISCOVERY OF PYRIDO[3,4-D]PYRIMIDINE INHIBITORS OF MONOPOLAR SPINDLE KINASE 1 (MPS1) USING A STRUCTURE-BASED HYDRIDIZATION APPROACH
Descriptor:Dual specificity protein kinase TTK, N2-(2-Methoxy-4-(1-methyl-1H-pyrazol-4-yl)phenyl)-N8-neopentylpyrido[3,4-d]pyrimidine-2,8-diamine, DIMETHYL SULFOXIDE
Authors:Innocenti, P., Woodward, H.L., Solanki, S., Naud, N., Westwood, I.M., Cronin, N., Hayes, A., Roberts, J., Henley, A.T., Baker, R., Faisal, A., Mak, G., Box, G., Valenti, M., De Haven Brandon, A., O'Fee, L., Saville, J., Schmitt, J., Burke, R., van Montfort, R.L.M., Raymaud, F.I., Eccles, S.A., Linardopoulos, S., Blagg, J., Hoelder, S.
Deposit date:2015-10-27
Release date:2016-04-20
Last modified:2019-04-24
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle Kinase 1 (MPS1) Using a Structure-Based Hybridization Approach.
J.Med.Chem., 59, 2016
5EHY
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RAPID DISCOVERY OF PYRIDO[3,4-D]PYRIMIDINE INHIBITORS OF MONOPOLAR SPINDLE KINASE 1 (MPS1) USING A STRUCTURE-BASED HYDRIDIZATION APPROACH
Descriptor:Dual specificity protein kinase TTK, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, 4-(furan-3-yl)-3-phenyl-2~{H}-pyrazolo[4,3-c]pyridine, ...
Authors:Innocenti, P., Woodward, H.L., Solanki, S., Naud, N., Westwood, I.M., Cronin, N., Hayes, A., Roberts, J., Henley, A.T., Baker, R., Faisal, A., Mak, G., Box, G., Valenti, M., De Haven Brandon, A., O'Fee, L., Saville, J., Schmitt, J., Burke, R., van Montfort, R.L.M., Raymaud, F.I., Eccles, S.A., Linardopoulos, S., Blagg, J., Hoelder, S.
Deposit date:2015-10-29
Release date:2016-04-20
Last modified:2017-08-30
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle Kinase 1 (MPS1) Using a Structure-Based Hybridization Approach.
J.Med.Chem., 59, 2016
5EI2
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RAPID DISCOVERY OF PYRIDO[3,4-D]PYRIMIDINE INHIBITORS OF MONOPOLAR SPINDLE KINASE 1 (MPS1) USING A STRUCTURE-BASED HYDRIDIZATION APPROACH
Descriptor:Dual specificity protein kinase TTK, ~{N}-(2,4-dimethoxyphenyl)-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine
Authors:Innocenti, P., Woodward, H.L., Solanki, S., Naud, N., Westwood, I.M., Cronin, N., Hayes, A., Roberts, J., Henley, A.T., Baker, R., Faisal, A., Mak, G., Box, G., Valenti, M., De Haven Brandon, A., O'Fee, L., Saville, J., Schmitt, J., Burke, R., van Montfort, R.L.M., Raymaud, F.I., Eccles, S.A., Linardopoulos, S., Blagg, J., Hoelder, S.
Deposit date:2015-10-29
Release date:2016-04-20
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (2.67 Å)
Cite:Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle Kinase 1 (MPS1) Using a Structure-Based Hybridization Approach.
J.Med.Chem., 59, 2016
5EI6
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RAPID DISCOVERY OF PYRIDO[3,4-D]PYRIMIDINE INHIBITORS OF MONOPOLAR SPINDLE KINASE 1 (MPS1) USING A STRUCTURE-BASED HYDRIDIZATION APPROACH
Descriptor:Dual specificity protein kinase TTK, ~{N}-(2,4-dimethoxyphenyl)-5-(1-methylpyrazol-4-yl)isoquinolin-3-amine, DIMETHYL SULFOXIDE
Authors:Innocenti, P., Woodward, H.L., Solanki, S., Naud, N., Westwood, I.M., Cronin, N., Hayes, A., Roberts, J., Henley, A.T., Baker, R., Faisal, A., Mak, G., Box, G., Valenti, M., De Haven Brandon, A., O'Fee, L., Saville, J., Schmitt, J., Burke, R., van Montfort, R.L.M., Raymaud, F.I., Eccles, S.A., Linardopoulos, S., Blagg, J., Hoelder, S.
Deposit date:2015-10-29
Release date:2016-04-20
Last modified:2017-08-30
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle Kinase 1 (MPS1) Using a Structure-Based Hybridization Approach.
J.Med.Chem., 59, 2016
5EI8
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RAPID DISCOVERY OF PYRIDO[3,4-D]PYRIMIDINE INHIBITORS OF MONOPOLAR SPINDLE KINASE 1 (MPS1) USING A STRUCTURE-BASED HYDRIDIZATION APPROACH
Descriptor:Dual specificity protein kinase TTK, ~{N}-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine, DIMETHYL SULFOXIDE
Authors:Innocenti, P., Woodward, H.L., Solanki, S., Naud, N., Westwood, I.M., Cronin, N., Hayes, A., Roberts, J., Henley, A.T., Baker, R., Faisal, A., Mak, G., Box, G., Valenti, M., De Haven Brandon, A., O'Fee, L., Saville, J., Schmitt, J., Burke, R., van Montfort, R.L.M., Raymaud, F.I., Eccles, S.A., Linardopoulos, S., Blagg, J., Hoelder, S.
Deposit date:2015-10-29
Release date:2016-04-20
Last modified:2017-08-30
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle Kinase 1 (MPS1) Using a Structure-Based Hybridization Approach.
J.Med.Chem., 59, 2016
2WJ5
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RAT ALPHA CRYSTALLIN DOMAIN
Descriptor:HEAT SHOCK PROTEIN BETA-6
Authors:Naylor, C.E., Bagneris, C., Bateman, O.A., Cronin, N., Keep, N.H., Slingsby, C.
Deposit date:2009-05-22
Release date:2009-08-11
Last modified:2019-05-22
Method:X-RAY DIFFRACTION (1.12 Å)
Cite:Crystal Structures of Alpha-Crystallin Domain Dimers of Alphab-Crystallin and Hsp20.
J.Mol.Biol., 392, 2009
2WJ7
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HUMAN ALPHAB CRYSTALLIN
Descriptor:ALPHA-CRYSTALLIN B CHAIN
Authors:Naylor, C.E., Bagneris, C., Bateman, O.A., Cronin, N., Keep, N.H., Slingsby, C.
Deposit date:2009-05-22
Release date:2009-08-11
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (2.631 Å)
Cite:Crystal Structures of Alpha-Crystallin Domain Dimers of Alphab-Crystallin and Hsp20.
J.Mol.Biol., 392, 2009
3CL3
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CRYSTAL STRUCTURE OF A VFLIP-IKKGAMMA COMPLEX: INSIGHTS INTO VIRAL ACTIVATION OF THE IKK SIGNALOSOME
Descriptor:ORF K13, NF-kappa-B essential modulator
Authors:Bagneris, C., Ageichik, A.V., Cronin, N., Boshoff, C., Waksman, G., Barrett, T.
Deposit date:2008-03-18
Release date:2008-06-17
Last modified:2018-06-13
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Crystal structure of a vFlip-IKKgamma complex: insights into viral activation of the IKK signalosome.
Mol.Cell, 30, 2008
3JQO
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CRYSTAL STRUCTURE OF THE OUTER MEMBRANE COMPLEX OF A TYPE IV SECRETION SYSTEM
Descriptor:TraF protein, TraO protein, TraN protein, ...
Authors:Chandran, V., Fronzes, R., Duquerroy, S., Cronin, N., Navaza, J., Waksman, G.
Deposit date:2009-09-07
Release date:2009-12-01
Last modified:2014-07-23
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structure of the outer membrane complex of a type IV secretion system
Nature, 462, 2009
3O7W
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THE CRYSTAL STRUCTURE OF HUMAN LEUCINE CARBOXYL METHYLTRANSFERASE 1
Descriptor:Leucine carboxyl methyltransferase 1, GLYCEROL, S-ADENOSYLMETHIONINE, ...
Authors:Tsai, M.L., Cronin, N., Djordjevic, S.
Deposit date:2010-08-01
Release date:2010-09-08
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:The structure of human leucine carboxyl methyltransferase 1 that regulates protein phosphatase PP2A
Acta Crystallogr.,Sect.D, 67, 2011
4BH6
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INSIGHTS INTO DEGRON RECOGNITION BY APC COACTIVATORS FROM THE STRUCTURE OF AN ACM1-CDH1 COMPLEX
Descriptor:APC/C ACTIVATOR PROTEIN CDH1, APC/C-CDH1 MODULATOR 1
Authors:He, J., Chao, W.C.H., Zhang, Z., Yang, J., Cronin, N., Barford, D.
Deposit date:2013-03-29
Release date:2013-06-05
Last modified:2013-06-19
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Insights Into Degron Recognition by Apc/C Coactivators from the Structure of an Acm1-Cdh1 Complex.
Mol.Cell, 50, 2013
5JRT
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CRYSTAL STRUCTURE OF THE HUMAN TANKYRASE 2 (TNKS2) SAM DOMAIN (DH902/924RE)
Descriptor:Tankyrase-2
Authors:Guettler, S., Mariotti, L., Cronin, N.
Deposit date:2016-05-06
Release date:2016-08-03
Last modified:2016-08-17
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Tankyrase Requires SAM Domain-Dependent Polymerization to Support Wnt-beta-Catenin Signaling.
Mol.Cell, 63, 2016
5JTI
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CRYSTAL STRUCTURE OF THE HUMAN TANKYRASE 1 (TNKS) SAM DOMAIN (D1055R), CRYSTAL FORM 2
Descriptor:Tankyrase-1
Authors:Guetter, S., Mariotti, L., Cronin, N.
Deposit date:2016-05-09
Release date:2016-08-03
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Tankyrase Requires SAM Domain-Dependent Polymerization to Support Wnt-beta-Catenin Signaling.
Mol.Cell, 63, 2016
5JU5
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CRYSTAL STRUCTURE OF THE HUMAN TANKYRASE 1 (TNKS) SAM DOMAIN (D1055R), CRYSTAL FORM 1
Descriptor:Tankyrase-1
Authors:Guetter, S., Mariotti, L., Cronin, N.
Deposit date:2016-05-10
Release date:2016-08-03
Last modified:2016-08-17
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Tankyrase Requires SAM Domain-Dependent Polymerization to Support Wnt-beta-Catenin Signaling.
Mol.Cell, 63, 2016
5BPT
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ATOMIC-RESOLUTION STRUCTURES OF THE APC/C SUBUNITS APC4 AND THE APC5 N-TERMINAL DOMAIN
Descriptor:MGC81278 protein
Authors:Cronin, N., Yang, J., Zhang, Z., Barford, D.
Deposit date:2015-05-28
Release date:2015-09-02
Last modified:2015-10-07
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Atomic-Resolution Structures of the APC/C Subunits Apc4 and the Apc5 N-Terminal Domain.
J.Mol.Biol., 427, 2015
5BPZ
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ATOMIC-RESOLUTION STRUCTURES OF THE APC/C SUBUNITS APC4 AND THE APC5 N-TERMINAL DOMAIN
Descriptor:Anapc5 protein, 1,2-ETHANEDIOL
Authors:Cronin, N., Yang, J., Zhang, Z., Barford, D.
Deposit date:2015-05-28
Release date:2015-09-02
Last modified:2015-10-07
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Atomic-Resolution Structures of the APC/C Subunits Apc4 and the Apc5 N-Terminal Domain.
J.Mol.Biol., 427, 2015
2XJA
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STRUCTURE OF MURE FROM M.TUBERCULOSIS WITH DIPEPTIDE AND ADP
Descriptor:UDP-N-ACETYLMURAMOYL-L-ALANYL-D-GLUTAMATE--2,6-DIAMINOPIMELATE LIGASE, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
Authors:Basavannacharya, C., Moody, P.R., Bhakta, S., Keep, N.
Deposit date:2010-07-03
Release date:2010-08-18
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3 Å)
Cite:Essential Residues for the Enzyme Activity of ATP-Dependent Mure Ligase from Mycobacterium Tuberculosis.
Protein Cell, 1, 2010
5DMA
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CRYSTAL STRUCTURE OF C-TERMINAL TUDOR DOMAIN IN PCRA/UVRD HELICASE
Descriptor:ATP-dependent DNA helicase PcrA
Authors:Lin, C.L., Dillingham, M., Wigley, D.
Deposit date:2015-09-08
Release date:2016-09-28
Last modified:2017-08-30
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:The structure and function of an RNA polymerase interaction domain in the PcrA/UvrD helicase.
Nucleic Acids Res., 45, 2017
5MKR
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HSP72-NBD BOUND TO COMPOUND TCI 8 - TYR15 IN UP-CONFORMATION
Descriptor:Heat shock 70 kDa protein 1A, 3-[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[(4-chlorophenyl)methylamino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]propyl prop-2-enoate, CITRATE ANION
Authors:Pettinger, J., Westwood, I.M., Cronin, N., Le Bihan, Y.-V., Van Montfort, R.L.M.
Deposit date:2016-12-05
Release date:2017-03-01
Last modified:2017-03-29
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:An Irreversible Inhibitor of HSP72 that Unexpectedly Targets Lysine-56.
Angew. Chem. Int. Ed. Engl., 56, 2017
5MKS
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HSP72-NBD BOUND TO COMPOUND TCI 8 - TYR15 IN DOWN-CONFORMATION
Descriptor:Heat shock 70 kDa protein 1A, 3-[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[(4-chlorophenyl)methylamino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]propyl prop-2-enoate
Authors:Pettinger, J., Westwood, I.M., Cronin, N., Le Bihan, Y.-V., Van Montfort, R.L.M.
Deposit date:2016-12-05
Release date:2017-03-01
Last modified:2017-03-29
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:An Irreversible Inhibitor of HSP72 that Unexpectedly Targets Lysine-56.
Angew. Chem. Int. Ed. Engl., 56, 2017
6H3K
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INTRODUCTION OF A METHYL GROUP CURBS METABOLISM OF PYRIDO[3,4-D]PYRIMIDINE MPS1 INHIBITORS AND ENABLES THE DISCOVERY OF THE PHASE 1 CLINICAL CANDIDATE BOS172722.
Descriptor:Dual specificity protein kinase TTK, ~{N}8-(2,2-dimethylpropyl)-~{N}2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-pyrido[3,4-d]pyrimidine-2,8-diamine, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL
Authors:Woodward, H.L., Hoelder, S.
Deposit date:2018-07-19
Release date:2018-09-19
Last modified:2018-10-10
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Introduction of a Methyl Group Curbs Metabolism of Pyrido[3,4- d]pyrimidine Monopolar Spindle 1 (MPS1) Inhibitors and Enables the Discovery of the Phase 1 Clinical Candidate N2-(2-Ethoxy-4-(4-methyl-4 H-1,2,4-triazol-3-yl)phenyl)-6-methyl- N8-neopentylpyrido[3,4- d]pyrimidine-2,8-diamine (BOS172722).
J. Med. Chem., 61, 2018
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