Author results

2FDP
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CRYSTAL STRUCTURE OF BETA-SECRETASE COMPLEXED WITH AN AMINO-ETHYLENE INHIBITOR
Descriptor:Beta-secretase 1, N1-((2S,3S,5R)-3-AMINO-6-(4-FLUOROPHENYLAMINO)-5-METHYL-6-OXO-1-PHENYLHEXAN-2-YL)-N3,N3-DIPROPYLISOPHTHALAMIDE
Authors:Yang, W., Lu, W., Lu, Y., Zhong, M., Sun, J., Thomas, A.E., Wilkinson, J.M., Fucini, R.V., Lam, M., Randal, M., Shi, X.P., Jacobs, J.W., McDowell, R.S., Gordon, E.M., Ballinger, M.D.
Deposit date:2005-12-14
Release date:2006-01-24
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Aminoethylenes: a tetrahedral intermediate isostere yielding potent inhibitors of the aspartyl protease BACE-1.
J.Med.Chem., 49, 2006
3D5U
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CRYSTAL STRUCTURE OF A WILDTYPE POLO-LIKE KINASE 1 (PLK1) CATALYTIC DOMAIN.
Descriptor:Polo-like kinase 1
Authors:Elling, R.A., Fucini, R.V., Romanowski, M.J.
Deposit date:2008-05-17
Release date:2008-08-26
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structures of the wild-type and activated catalytic domains of Brachydanio rerio Polo-like kinase 1 (Plk1): changes in the active-site conformation and interactions with ligands.
Acta Crystallogr.,Sect.D, 64, 2008
3D5V
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CRYSTAL STRUCTURE OF AN ACTIVATED (THR->ASP) POLO-LIKE KINASE 1 (PLK1) CATALYTIC DOMAIN.
Descriptor:Polo-like kinase 1
Authors:Elling, R.A., Fucini, R.V., Romanowski, M.J.
Deposit date:2008-05-17
Release date:2008-08-26
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structures of the wild-type and activated catalytic domains of Brachydanio rerio Polo-like kinase 1 (Plk1): changes in the active-site conformation and interactions with ligands.
Acta Crystallogr.,Sect.D, 64, 2008
3D5W
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CRYSTAL STRUCTURE OF A PHOSPHORYLATED POLO-LIKE KINASE 1 (PLK1) CATALYTIC DOMAIN IN COMPLEX WITH ADP.
Descriptor:Polo-like kinase 1, ADENOSINE-5'-DIPHOSPHATE
Authors:Elling, R.A., Fucini, R.V., Romanowski, M.J.
Deposit date:2008-05-17
Release date:2008-08-26
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structures of the wild-type and activated catalytic domains of Brachydanio rerio Polo-like kinase 1 (Plk1): changes in the active-site conformation and interactions with ligands.
Acta Crystallogr.,Sect.D, 64, 2008
3D5X
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CRYSTAL STRUCTURE OF AN ACTIVATED (THR->ASP) POLO-LIKE KINASE 1 (PLK1) CATALYTIC DOMAIN IN COMPLEX WITH WORTMANNIN.
Descriptor:Polo-like kinase 1, (1S,6BR,9AS,11R,11BR)-9A,11B-DIMETHYL-1-[(METHYLOXY)METHYL]-3,6,9-TRIOXO-1,6,6B,7,8,9,9A,10,11,11B-DECAHYDRO-3H-FURO[4,3,2-DE]INDENO[4,5-H][2]BENZOPYRAN-11-YL ACETATE
Authors:Elling, R.A., Fucini, R.V., Romanowski, M.J.
Deposit date:2008-05-17
Release date:2008-08-26
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structures of the wild-type and activated catalytic domains of Brachydanio rerio Polo-like kinase 1 (Plk1): changes in the active-site conformation and interactions with ligands.
Acta Crystallogr.,Sect.D, 64, 2008
3DB6
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CRYSTAL STRUCTURE OF AN ACTIVATED (THR->ASP) POLO-LIKE KINASE 1 (PLK1) CATALYTIC DOMAIN IN COMPLEX WITH COMPOUND 902
Descriptor:Polo-like kinase 1, 1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-[(2Z)-5-(2-{[6-(1H-1,2,4-triazol-3-ylamino)pyrimidin-4-yl]amino}ethyl)-1,3-thiazol-2(3H)-ylidene]urea
Authors:Elling, R.A., Fucini, R.V., Zhu, J., Barr, K.J., Romanowski, M.J.
Deposit date:2008-05-30
Release date:2008-08-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Structure of the Brachydanio rerio Polo-like kinase 1 (Plk1) catalytic domain in complex with an extended inhibitor targeting the adaptive pocket of the enzyme.
Acta Crystallogr.,Sect.F, 64, 2008
3DBC
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CRYSTAL STRUCTURE OF AN ACTIVATED (THR->ASP) POLO-LIKE KINASE 1 (PLK1) CATALYTIC DOMAIN IN COMPLEX WITH COMPOUND 257
Descriptor:Polo-like kinase 1, 3-[3-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)phenyl]propanamide
Authors:Elling, R.A., Zhu, J., Barr, K.J., Romanowski, M.J.
Deposit date:2008-05-31
Release date:2008-10-07
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.35 Å)
Cite:Design and synthesis of 2-amino-pyrazolopyridines as Polo-like kinase 1 inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
3DBD
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CRYSTAL STRUCTURE OF AN ACTIVATED (THR->ASP) POLO-LIKE KINASE 1 (PLK1) CATALYTIC DOMAIN IN COMPLEX WITH COMPOUND 094
Descriptor:Polo-like kinase 1, 3'-chloro-5'-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)biphenyl-2-carboxamide
Authors:Elling, R.A., Barr, K.J., Romanowski, M.J.
Deposit date:2008-05-31
Release date:2008-10-07
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.05 Å)
Cite:Design and synthesis of 2-amino-pyrazolopyridines as Polo-like kinase 1 inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
3DBE
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CRYSTAL STRUCTURE OF AN ACTIVATED (THR->ASP) POLO-LIKE KINASE 1 (PLK1) CATALYTIC DOMAIN IN COMPLEX WITH COMPOUND 557
Descriptor:Polo-like kinase 1, 3'-chloro-5'-[6-({2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl}amino)-3-methyl-1H-pyrazolo[4,3-c]pyridin-1-yl]biphenyl-2-carboxamide
Authors:Elling, R.A., Barr, K.J., Romanowski, M.J.
Deposit date:2008-05-31
Release date:2008-10-07
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.32 Å)
Cite:Design and synthesis of 2-amino-pyrazolopyridines as Polo-like kinase 1 inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
3DBF
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CRYSTAL STRUCTURE OF AN ACTIVATED (THR->ASP) POLO-LIKE KINASE 1 (PLK1) CATALYTIC DOMAIN IN COMPLEX WITH COMPOUND 562
Descriptor:Polo-like kinase, 4-({1-[3-(3-amino-3-oxopropyl)-5-chlorophenyl]-3-methyl-1H-pyrazolo[4,3-c]pyridin-6-yl}amino)-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
Authors:Elling, R.A., Zhu, J., Barr, K.J., Romanowski, M.J.
Deposit date:2008-05-31
Release date:2008-10-07
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Design and synthesis of 2-amino-pyrazolopyridines as Polo-like kinase 1 inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
2ZJH
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CRYSTAL STRUCTURE OF THE HUMAN BACE1 CATALYTIC DOMAIN IN COMPLEX WITH N-(1-BENZYL-PIPERIDIN-4-YL)-4-MERCAPTO-BUTYRAMIDE
Descriptor:Beta-secretase 1, N-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide
Authors:Randal, M., Lam, M.B., Romanowski, M.J.
Deposit date:2008-03-07
Release date:2009-01-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Fragment-based discovery of novel BACE1 inhibitors using Tethering technology
To be Published
2ZJI
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CRYSTAL STRUCTURE OF THE HUMAN BACE1 CATALYTIC DOMAIN IN COMPLEX WITH N-[1-(2,6-DIMETHOXY-BENZYL)-PIPERIDIN-4-YL]-4-MERCAPTO-BUTYRAMIDE
Descriptor:Beta-secretase 1, N-[1-(2,6-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide
Authors:Randal, M., Lam, M.B., Romanowski, M.J.
Deposit date:2008-03-07
Release date:2009-01-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Fragment-based discovery of novel BACE1 inhibitors using Tethering technology
To be Published
2ZJJ
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CRYSTAL STRUCTURE OF THE HUMAN BACE1 CATALYTIC DOMAIN IN COMPLEX WITH 4-(4-FLUORO-BENZYL)-PIPERAZINE-2-CARBOXYLIC ACID (2-MERCAPTO-ETHYL)-AMIDE
Descriptor:Beta-secretase 1, (2S)-4-(4-fluorobenzyl)-N-(2-sulfanylethyl)piperazine-2-carboxamide
Authors:Randal, M., Lam, M.B., Romanowski, M.J.
Deposit date:2008-03-07
Release date:2009-01-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Fragment-based discovery of novel BACE1 inhibitors using Tethering technology
To be Published
2ZJK
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CRYSTAL STRUCTURE OF THE HUMAN BACE1 CATALYTIC DOMAIN IN COMPLEX WITH 4-(4-FLUORO-BENZYL)-PIPERAZINE-2-CARBOXYLIC ACID(3-MERCAPTO-PROPYL)-AMIDE
Descriptor:Beta-secretase 1, (2S)-4-(4-fluorobenzyl)-N-(3-sulfanylpropyl)piperazine-2-carboxamide
Authors:Randal, M., Lam, M.B., Lu, W., Romanowski, M.J.
Deposit date:2008-03-07
Release date:2009-01-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3 Å)
Cite:Fragment-based discovery of novel BACE1 inhibitors using Tethering technology
To be Published
2ZJL
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CRYSTAL STRUCTURE OF THE HUMAN BACE1 CATALYTIC DOMAIN IN COMPLEX WITH N-[1-(5-BROMO-2,3-DIMETHOXY-BENZYL)-PIPERIDIN-4-YL]-4-MERCAPTO-BUTYRAMIDE
Descriptor:Beta-secretase 1, N-[1-(5-bromo-2,3-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide
Authors:Randal, M., Lam, M.B., Lu, W., Romanowski, M.J.
Deposit date:2008-03-07
Release date:2009-01-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Fragment-based discovery of novel BACE1 inhibitors using Tethering technology
To be Published
2ZJM
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CRYSTAL STRUCTURE OF THE HUMAN BACE1 CATALYTIC DOMAIN IN COMPLEX WITH N-[1-(5-CHLORO-2-ISOPROPOXY-3-METHOXY-BENZYL)-PIPERIDIN-4-YL]-2-(4-SULFAMOYL-PHENOXY)-ACETAMIDE
Descriptor:Beta-secretase 1, N-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piperidin-4-yl}-2-(4-sulfamoylphenoxy)acetamide
Authors:Allison, T.J., Pham, P., Romanowski, M.J., Munshi, S.K.
Deposit date:2008-03-07
Release date:2009-01-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Fragment-based discovery of novel BACE1 inhibitors using Tethering technology
To be Published
2ZJN
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CRYSTAL STRUCTURE OF THE HUMAN BACE1 CATALYTIC DOMAIN IN COMPLEX WITH N-[1-(5-CHLORO-2-ISOPROPOXY-3-METHOXY-BENZYL)-PIPERIDIN-4-YL]-2-(2-METHYL-4-SULFAMOYL-PHENOXY)-ACETAMIDE
Descriptor:Beta-secretase 1, N-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piperidin-4-yl}-2-(2-methyl-4-sulfamoylphenoxy)acetamide
Authors:Randal, M., Lam, M.B., Fahr, B.T., Romanowski, M.J.
Deposit date:2008-03-07
Release date:2009-01-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Fragment-based discovery of novel BACE1 inhibitors using Tethering technology
To be Published
3DB8
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CRYSTAL STRUCTURE OF AN ACTIVATED (THR->ASP) POLO-LIKE KINASE 1 (PLK1) CATALYTIC DOMAIN IN COMPLEX WITH COMPOUND 041
Descriptor:Polo-like kinase 1, 3-[3-chloro-5-(5-{[(1S)-1-phenylethyl]amino}isoxazolo[5,4-c]pyridin-3-yl)phenyl]propan-1-ol
Authors:Elling, R.A., Hanan, E.J., Lew, W., Romanowski, M.J.
Deposit date:2008-05-30
Release date:2008-10-07
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.15 Å)
Cite:Design and synthesis of 2-amino-isoxazolopyridines as Polo-like kinase inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008