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2VNW
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STRUCTURE OF PKA-PKB CHIMERA COMPLEXED WITH (1-(9H-PURIN-6-YL) PIPERIDIN-4-YL)METHANAMINE
Descriptor:CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC SUBUNIT, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, ...
Authors:Caldwell, J.J., Davies, T.G., Donald, A., McHardy, T., Rowlands, M.G., Aherne, G.W., Hunter, L.K., Taylor, K., Ruddle, R., Raynaud, F.I., Verdonk, M., Workman, P., Garrett, M.D., Collins, I.
Deposit date:2008-02-08
Release date:2008-04-08
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Identification of 4-(4-Aminopiperidin-1-Yl)-7H-Pyrrolo[2,3-D]Pyrimidines as Selective Inhibitors of Protein Kinase B Through Fragment Elaboration.
J.Med.Chem., 51, 2008
2VNY
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STRUCTURE OF PKA-PKB CHIMERA COMPLEXED WITH (1-(9H-PURIN-6-YL) PIPERIDIN-4-YL)AMINE
Descriptor:CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC SUBUNIT, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, ...
Authors:Caldwell, J.J., Davies, T.G., Donald, A., McHardy, T., Rowlands, M.G., Aherne, G.W., Hunter, L.K., Taylor, K., Ruddle, R., Raynaud, F.I., Verdonk, M., Workman, P., Garrett, M.D., Collins, I.
Deposit date:2008-02-08
Release date:2008-04-08
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Identification of 4-(4-Aminopiperidin-1-Yl)-7H-Pyrrolo[2,3-D]Pyrimidines as Selective Inhibitors of Protein Kinase B Through Fragment Elaboration.
J.Med.Chem., 51, 2008
2VO0
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STRUCTURE OF PKA-PKB CHIMERA COMPLEXED WITH C-(4-(4-CHLOROPHENYL)-1-(7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)PIPERIDIN-4-YL)METHYLAMINE
Descriptor:CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC SUBUNITPROTE, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, ...
Authors:Caldwell, J.J., Davies, T.G., Donald, A., McHardy, T., Rowlands, M.G., Aherne, G.W., Hunter, L.K., Taylor, K., Ruddle, R., Raynaud, F.I., Verdonk, M., Workman, P., Garrett, M.D., Collins, I.
Deposit date:2008-02-08
Release date:2008-04-08
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Identification of 4-(4-Aminopiperidin-1-Yl)-7H-Pyrrolo[2,3-D]Pyrimidines as Selective Inhibitors of Protein Kinase B Through Fragment Elaboration.
J.Med.Chem., 51, 2008
2VO3
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STRUCTURE OF PKA-PKB CHIMERA COMPLEXED WITH C-(4-(4-CHLOROPHENYL)-1-(7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)PIPERIDIN-4-YL)METHYLAMINE
Descriptor:CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC SUBUNIT, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, ...
Authors:Caldwell, J.J., Davies, T.G., Donald, A., McHardy, T., Rowlands, M.G., Aherne, G.W., Hunter, L.K., Taylor, K., Ruddle, R., Raynaud, F.I., Verdonk, M., Workman, P., Garrett, M.D., Collins, I.
Deposit date:2008-02-08
Release date:2008-04-08
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Identification of 4-(4-Aminopiperidin-1-Yl)-7H-Pyrrolo[2,3-D]Pyrimidines as Selective Inhibitors of Protein Kinase B Through Fragment Elaboration.
J.Med.Chem., 51, 2008
2VO6
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STRUCTURE OF PKA-PKB CHIMERA COMPLEXED WITH 4-(4-CHLOROBENZYL)-1-(7H- PYRROLO(2,3-D)PYRIMIDIN-4-YL)PIPERIDIN-4-YLAMINE
Descriptor:CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC SUBUNIT, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, ...
Authors:Caldwell, J.J., Davies, T.G., Donald, A., McHardy, T., Rowlands, M.G., Aherne, G.W., Hunter, L.K., Taylor, K., Ruddle, R., Raynaud, F.I., Verdonk, M., Workman, P., Garrett, M.D., Collins, I.
Deposit date:2008-02-08
Release date:2008-04-08
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Identification of 4-(4-Aminopiperidin-1-Yl)-7H-Pyrrolo[2,3-D]Pyrimidines as Selective Inhibitors of Protein Kinase B Through Fragment Elaboration.
J.Med.Chem., 51, 2008
2VO7
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STRUCTURE OF PKA COMPLEXED WITH 4-(4-CHLOROBENZYL)-1-(7H-PYRROLO(2,3- D)PYRIMIDIN-4-YL)PIPERIDIN-4-YLAMINE
Descriptor:CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC SUBUNIT, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, ...
Authors:Caldwell, J.J., Davies, T.G., Donald, A., McHardy, T., Rowlands, M.G., Aherne, G.W., Hunter, L.K., Taylor, K., Ruddle, R., Raynaud, F.I., Verdonk, M., Workman, P., Garrett, M.D., Collins, I.
Deposit date:2008-02-08
Release date:2008-04-08
Last modified:2015-04-29
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Identification of 4-(4-Aminopiperidin-1-Yl)-7H-Pyrrolo[2,3-D]Pyrimidines as Selective Inhibitors of Protein Kinase B Through Fragment Elaboration.
J.Med.Chem., 51, 2008
2XM8
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CO-CRYSTAL STRUCTURE OF A SMALL MOLECULE INHIBITOR BOUND TO THE KINASE DOMAIN OF CHK2
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK2, 2-{4-[(3S)-PYRROLIDIN-3-YLAMINO]QUINAZOLIN-2-YL}PHENOL
Authors:Caldwell, J.J., Welsh, E.J., Matijssen, C., Anderson, V.E., Antoni, L., Boxall, K., Urban, F., Hayes, A., Raynaud, F.I., Rigoreau, L.J., Raynham, T., Aherne, G.W., Pearl, L.H., Oliver, A.W., Garrett, M.D., Collins, I.
Deposit date:2010-07-26
Release date:2011-01-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:Structure-Based Design of Potent and Selective 2-(Quinazolin-2-Yl)Phenol Inhibitors of Checkpoint Kinase 2.
J.Med.Chem., 54, 2011
2XM9
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STRUCTURE OF A SMALL MOLECULE INHIBITOR WITH THE KINASE DOMAIN OF CHK2
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK2, 4-(1H-pyrazol-5-yl)-2-{4-[(3S)-pyrrolidin-3-ylamino]quinazolin-2-yl}phenol, NITRATE ION
Authors:Caldwell, J.J., Welsh, E.J., Matijssen, C., Anderson, V.E., Antoni, L., Boxall, K., Urban, F., Hayes, A., Raynaud, F.I., Rigoreau, L.J., Raynham, T., Aherne, G.W., Pearl, L.H., Oliver, A.W., Garrett, M.D., Collins, I.
Deposit date:2010-07-26
Release date:2011-01-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure-Based Design of Potent and Selective 2-(Quinazolin-2-Yl)Phenol Inhibitors of Checkpoint Kinase 2.
J.Med.Chem., 54, 2011
2XBJ
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CRYSTAL STRUCTURE OF CHK2 IN COMPLEX WITH AN INHIBITOR
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK2, 4-FLUORO-2-(4-{[(3S,4R)-4-(1-HYDROXY-1-METHYLETHYL)PYRROLIDIN-3-YL]AMINO}-6,7-DIMETHOXYQUINAZOLIN-2-YL)PHENOL, MAGNESIUM ION, ...
Authors:Anderson, V.E., Walton, M.I., Eve, P.D., Caldwell, J.J., Pearl, L.H., Oliver, A.W., Collins, I., Garrett, M.D.
Deposit date:2010-04-12
Release date:2011-01-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure-Based Design of Potent and Selective 2-(Quinazolin-2-Yl)Phenol Inhibitors of Checkpoint Kinase 2.
J.Med.Chem., 54, 2011
2WTC
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CRYSTAL STRUCTURE OF CHK2 IN COMPLEX WITH AN INHIBITOR
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK2, 4-[2-AMINO-5-(4-HYDROXY-3-METHOXYPHENYL)PYRIDIN-3-YL]BENZAMIDE, NITRATE ION
Authors:Hilton, S., Naud, S., Caldwell, J.J., Boxall, K., Burns, S., Anderson, V.E., Antoni, L., Allen, C.E., Pearl, L.H., Oliver, A.W., Aherne, G.W., Garrett, M.D., Collins, I.
Deposit date:2009-09-15
Release date:2009-12-29
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3 Å)
Cite:Identification and Characterisation of 2-Aminopyridine Inhibitors of Checkpoint Kinase 2
Bioorg.Med.Chem., 18, 2010
2WTD
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CRYSTAL STRUCTURE OF CHK2 IN COMPLEX WITH AN INHIBITOR
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK2, 4-[2-AMINO-5-(1,3-BENZODIOXOL-4-YL)PYRIDIN-3-YL]BENZAMIDE, NITRATE ION, ...
Authors:Hilton, S., Naud, S., Caldwell, J.J., Boxall, K., Burns, S., Anderson, V.E., Antoni, L., Allen, C.E., Pearl, L.H., Oliver, A.W., Aherne, G.W., Garrett, M.D., Collins, I.
Deposit date:2009-09-15
Release date:2009-12-29
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Identification and Characterisation of 2-Aminopyridine Inhibitors of Checkpoint Kinase 2
Bioorg.Med.Chem., 18, 2010
2WTI
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CRYSTAL STRUCTURE OF CHK2 IN COMPLEX WITH AN INHIBITOR
Descriptor:CHECKPOINT KINASE 2, 4-[2-AMINO-5-(2,3-DIHYDROTHIENO[3,4-B][1,4]DIOXIN-5-YL)PYRIDIN-3-YL]BENZAMIDE, NITRATE ION, ...
Authors:Hilton, S., Naud, S., Caldwell, J.J., Boxall, K., Burns, S., Anderson, V.E., Antoni, L., Allen, C.E., Pearl, L.H., Oliver, A.W., Aherne, G.W., Garrett, M.D., Collins, I.
Deposit date:2009-09-16
Release date:2009-12-29
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Identification and Characterisation of 2-Aminopyridine Inhibitors of Checkpoint Kinase 2
Bioorg.Med.Chem., 18, 2010
2WTJ
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CRYSTAL STRUCTURE OF CHK2 IN COMPLEX WITH AN INHIBITOR
Descriptor:CHECKPOINT KINASE 2, 2-AMINO-5-(2,3-DIHYDROTHIENO[3,4-B][1,4]DIOXIN-5-YL)-N-[2-(DIMETHYLAMINO)ETHYL]PYRIDINE-3-CARBOXAMIDE, NITRATE ION, ...
Authors:Hilton, S., Naud, S., Caldwell, J.J., Boxall, K., Burns, S., Anderson, V.E., Antoni, L., Allen, C.E., Pearl, L.H., Oliver, A.W., Aherne, G.W., Garrett, M.D., Collins, I.
Deposit date:2009-09-16
Release date:2009-12-29
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Identification and Characterisation of 2-Aminopyridine Inhibitors of Checkpoint Kinase 2
Bioorg.Med.Chem., 18, 2010
2X39
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STRUCTURE OF 4-AMINO-N-(4-CHLOROBENZYL)-1-(7H-PYRROLO(2,3-D)PYRIMIDIN- 4-YL)PIPERIDINE-4-CARBOXAMIDE BOUND TO PKB
Descriptor:RAC-BETA SERINE/THREONINE-PROTEIN KINASE, GLYCOGEN SYNTHASE KINASE-3 BETA, 4-AMINO-N-(4-CHLOROBENZYL)-1-(7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)PIPERIDINE-4-CARBOXAMIDE
Authors:Davies, T.G., McHardy, T., Caldwell, J.J., Cheung, K.M., Hunter, L.J., Taylor, K., Rowlands, M., Ruddle, R., Henley, A., Brandon, A.D., Valenti, M., Fazal, L., Seavers, L., Raynaud, F.I., Eccles, S.A., Aherne, G.W., Garrett, M.D., Collins, I.
Deposit date:2010-01-22
Release date:2010-02-23
Last modified:2011-09-21
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Discovery of 4-Amino-1-(7H-Pyrrolo[2,3-D]Pyrimidin-4-Yl)Piperidine-4-Carboxamides as Selective, Orally Active Inhibitors of Protein Kinase B (Akt).
J.Med.Chem., 53, 2010
2XH5
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STRUCTURE OF 4-(4-TERT-BUTYLBENZYL)-1-(7H-PYRROLO(2,3-D)PYRIMIDIN-4- YL)PIPERIDIN-4-AMINE BOUND TO PKB
Descriptor:RAC-BETA SERINE/THREONINE-PROTEIN KINASE, GLYCOGEN SYNTHASE KINASE-3 BETA, 4-(4-tert-butylbenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium
Authors:Davies, T.G., McHardy, T., Caldwell, J.J., Cheung, K.M., Hunter, L.J., Taylor, K., Rowlands, M., Ruddle, R., Henley, A., Brandon, A.D., Valenti, M., Fazal, L., Seavers, L., Raynaud, F.I., Eccles, S.A., Aherne, G.W., Garrett, M.D., Collins, I.
Deposit date:2010-06-09
Release date:2010-06-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.72 Å)
Cite:Discovery of 4-Amino-1-(7H-Pyrrolo[2,3-D]Pyrimidin-4-Yl)Piperidine-4-Carboxamides as Selective, Orally Active Inhibitors of Protein Kinase B (Akt).
J.Med.Chem., 53, 2010
3ZO1
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THE SYNTHESIS AND EVALUATION OF DIAZASPIROCYCLIC PROTEIN KINASE INHIBITORS
Descriptor:CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, 6-(1,9-DIAZASPIRO[5.5]UNDECAN-9-YL)-9H-PURINE, ...
Authors:Allen, C.E., Chow, C.L., Caldwell, J.J., Westwood, I.M., van Montfort, R.L., Collins, I.
Deposit date:2013-02-20
Release date:2013-03-06
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (2 Å)
Cite:Synthesis and evaluation of heteroaryl substituted diazaspirocycles as scaffolds to probe the ATP-binding site of protein kinases.
Bioorg. Med. Chem., 21, 2013
3ZO2
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THE SYNTHESIS AND EVALUATION OF DIAZASPIROCYCLIC PROTEIN KINASE INHIBITORS
Descriptor:CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, 6-(2,9-Diazaspiro[5.5]undecan-9-yl)-9H-purine, ...
Authors:Allen, C.E., Chow, C.L., Caldwell, J.J., Westwood, I.M., van Montfort, R.L., Collins, I.
Deposit date:2013-02-20
Release date:2013-03-06
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Synthesis and evaluation of heteroaryl substituted diazaspirocycles as scaffolds to probe the ATP-binding site of protein kinases.
Bioorg. Med. Chem., 21, 2013
3ZO3
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THE SYNTHESIS AND EVALUATION OF DIAZASPIROCYCLIC PROTEIN KINASE INHIBITORS
Descriptor:CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, 6-(2,9-DIAZASPIRO[5.5]UNDECAN-2-YL)-9H-PURINE, ...
Authors:Allen, C.E., Chow, C.L., Caldwell, J.J., Westwood, I.M., van Montfort, R.L., Collins, I.
Deposit date:2013-02-20
Release date:2013-03-06
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Synthesis and evaluation of heteroaryl substituted diazaspirocycles as scaffolds to probe the ATP-binding site of protein kinases.
Bioorg. Med. Chem., 21, 2013
3ZO4
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THE SYNTHESIS AND EVALUATION OF DIAZASPIROCYCLIC PROTEIN KINASE INHIBITORS
Descriptor:CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, (4S)-2-METHYL-2,4-PENTANEDIOL, ...
Authors:Allen, C.E., Chow, C.L., Caldwell, J.J., Westwood, I.M., van Montfort, R.L., Collins, I.
Deposit date:2013-02-20
Release date:2013-03-06
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Synthesis and evaluation of heteroaryl substituted diazaspirocycles as scaffolds to probe the ATP-binding site of protein kinases.
Bioorg. Med. Chem., 21, 2013
4Z7G
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CRYSTAL STRUCTURE OF HUMAN IRE1 CYTOPLASMIC KINASE-RNASE REGION - APO
Descriptor:Serine/threonine-protein kinase/endoribonuclease IRE1, SODIUM ION
Authors:Bayliss, R., Joshi, A.
Deposit date:2015-04-07
Release date:2015-05-27
Last modified:2015-07-01
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Molecular mechanisms of human IRE1 activation through dimerization and ligand binding.
Oncotarget, 6, 2015
4Z7H
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CRYSTAL STRUCTURE OF HUMAN IRE1 CYTOPLASMIC KINASE-RNASE REGION - COMPLEX WITH IMIDAZOPYRIDINE COMPOUND 3
Descriptor:Serine/threonine-protein kinase/endoribonuclease IRE1, 2-methoxy-4-[6-(propan-2-ylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide, SULFATE ION
Authors:Joshi, A., Bayliss, R.
Deposit date:2015-04-07
Release date:2015-05-27
Last modified:2015-07-01
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Molecular mechanisms of human IRE1 activation through dimerization and ligand binding.
Oncotarget, 6, 2015
6HV0
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IRE1 KINASE/RNASE IN COMPLEX WITH IMIDAZO[1,2-B]PYRIDAZIN-8-AMINE COMPOUND 33
Descriptor:Serine/threonine-protein kinase/endoribonuclease IRE1, 6-chloranyl-3-(2~{H}-indazol-5-yl)-~{N}-propan-2-yl-imidazo[1,2-b]pyridazin-8-amine
Authors:Bayliss, R., Bhatia, C., Collins, I.
Deposit date:2018-10-09
Release date:2019-02-27
Last modified:2019-03-27
Method:X-RAY DIFFRACTION (2.73 Å)
Cite:Binding to an Unusual Inactive Kinase Conformation by Highly Selective Inhibitors of Inositol-Requiring Enzyme 1 alpha Kinase-Endoribonuclease.
J.Med.Chem., 62, 2019
6HX1
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IRE1 ALPHA IN COMPLEX WITH IMIDAZO[1,2-B]PYRIDAZIN-8-AMINE COMPOUND 2
Descriptor:Serine/threonine-protein kinase/endoribonuclease IRE1, 6-chloranyl-~{N}-(cyclopropylmethyl)-3-(2~{H}-indazol-5-yl)imidazo[1,2-b]pyridazin-8-amine
Authors:Augustin, M.A., Krapp, S., Bayliss, R., Collins, I.
Deposit date:2018-10-15
Release date:2019-02-27
Last modified:2019-03-27
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Binding to an Unusual Inactive Kinase Conformation by Highly Selective Inhibitors of Inositol-Requiring Enzyme 1 alpha Kinase-Endoribonuclease.
J.Med.Chem., 62, 2019