Author results

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
3DJ5
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CRYSTAL STRUCTURE OF THE MOUSE AURORA-A CATALYTIC DOMAIN (ASN186->GLY, LYS240->ARG, MET302->LEU) IN COMPLEX WITH COMPOUND 290.
Descriptor:serine/threonine kinase 6, 3-({3-[(6-amino-5-bromopyrimidin-4-yl)sulfanyl]propanoyl}amino)-4-methoxy-N-phenylbenzamide
Authors:Elling, R.A., Erlanson, D.A., Yang, W., Tangonan, B.T., Hansen, S.K., Romanowski, M.J.
Deposit date:2008-06-22
Release date:2009-05-05
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:New fragment-based drug discovery
To be Published
3DJ6
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CRYSTAL STRUCTURE OF THE MOUSE AURORA-A CATALYTIC DOMAIN (ASN186->GLY, LYS240->ARG, MET302->LEU) IN COMPLEX WITH COMPOUND 823.
Descriptor:serine/threonine kinase 6, 4-methoxy-N-phenyl-3-({3-[(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)sulfanyl]propanoyl}amino)benzamide
Authors:Elling, R.A., Erlanson, D.A., Yang, W., Tangonan, B.T., Hansen, S.K., Romanowski, M.J.
Deposit date:2008-06-22
Release date:2009-05-05
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:New fragment-based drug discovery
To be Published
3DJ7
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CRYSTAL STRUCTURE OF THE MOUSE AURORA-A CATALYTIC DOMAIN (ASN186->GLY, LYS240->ARG, MET302->LEU) IN COMPLEX WITH COMPOUND 130.
Descriptor:serine/threonine kinase 6, 1-(5-{2-[(6-amino-5-bromopyrimidin-4-yl)amino]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
Authors:Elling, R.A., Yang, W., Erlanson, D.A., Tangonan, B.T., Hansen, S.K., Romanowski, M.J.
Deposit date:2008-06-22
Release date:2009-05-05
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:New fragment-based drug discovery
To be Published
3D14
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CRYSTAL STRUCTURE OF MOUSE AURORA A (ASN186->GLY, LYS240->ARG, MET302->LEU) IN COMPLEX WITH 1-{5-[2-(THIENO[3,2-D]PYRIMIDIN-4-YLAMINO)-ETHYL]- THIAZOL-2-YL}-3-(3-TRIFLUOROMETHYL-PHENYL)-UREA
Descriptor:serine/threonine kinase 6, 1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea
Authors:Elling, R.A., Baskaran, S., Allen, D.A., Oslob, J.D., Romanowski, M.J.
Deposit date:2008-05-04
Release date:2008-08-26
Last modified:2013-06-19
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of a potent and selective aurora kinase inhibitor.
Bioorg.Med.Chem.Lett., 18, 2008
3D15
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CRYSTAL STRUCTURE OF MOUSE AURORA A (ASN186->GLY, LYS240->ARG, MET302->LEU) IN COMPLEX WITH 1-(3-CHLORO-PHENYL)-3-{5-[2-(THIENO[3,2-D]PYRIMIDIN-4-YLAMINO)- ETHYL]-THIAZOL-2-YL}-UREA [SNS-314]
Descriptor:serine/threonine kinase 6, 1-(3-chlorophenyl)-3-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}urea
Authors:Elling, R.A., Bui, M., Allen, D.A., Oslob, J.D., Romanowski, M.J.
Deposit date:2008-05-04
Release date:2009-05-12
Last modified:2013-06-19
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of a potent and selective aurora kinase inhibitor.
Bioorg.Med.Chem.Lett., 18, 2008
3D2K
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CRYSTAL STRUCTURE OF MOUSE AURORA A (ASN186->GLY, LYS240->ARG, MET302->LEU) IN COMPLEX WITH [7-(2-{2-[3-(3-CHLORO-PHENYL)-UREIDO]-THIAZOL-5-YL}-ETHYLAMINO)-PYRAZOLO[4,3-D]PYRIMIDIN-1-YL]-ACETIC ACID
Descriptor:serine/threonine kinase 6, (7-{[2-(2-{[(3-chlorophenyl)carbamoyl]amino}-1,3-thiazol-5-yl)ethyl]amino}-1H-pyrazolo[4,3-d]pyrimidin-1-yl)acetic acid
Authors:Elling, R.A., Oslob, J.D., Yu, C., Romanowski, M.J.
Deposit date:2008-05-08
Release date:2009-05-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of Aurora-A-selective inhibitors
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
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
3PWY
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CRYSTAL STRUCTURE OF AN EXTENDER (SPD28345)-MODIFIED HUMAN PDK1 COMPLEX 2
Descriptor:3-phosphoinositide-dependent protein kinase 1, N-[2-({6-[(2-sulfanylethyl)amino]pyrimidin-4-yl}amino)ethyl]propanamide
Authors:Elling, R.A., Penny, D.M., Simmons, R.L., Erlanson, D.A., Romanowski, M.J.
Deposit date:2010-12-09
Release date:2011-04-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Discovery of a potent and highly selective PDK1 inhibitor via fragment-based drug discovery.
Bioorg.Med.Chem.Lett., 21, 2011
4PH4
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THE CRYSTAL STRUCTURE OF HUMAN VPS34 IN COMPLEX WITH PIK-III
Descriptor:Phosphatidylinositol 3-kinase catalytic subunit type 3, GLYCEROL, 4'-(cyclopropylmethyl)-N~2~-(pyridin-4-yl)-4,5'-bipyrimidine-2,2'-diamine
Authors:Knapp, M.S., Elling, R.A.
Deposit date:2014-05-04
Release date:2014-10-29
Last modified:2015-02-04
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Selective VPS34 inhibitor blocks autophagy and uncovers a role for NCOA4 in ferritin degradation and iron homeostasis in vivo.
Nat.Cell Biol., 16, 2014
1PZE
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T.GONDII LDH1 APO FORM
Descriptor:lactate dehydrogenase
Authors:Kavanagh, K.L., Elling, R.A., Wilson, D.K.
Deposit date:2003-07-10
Release date:2004-02-24
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structure of Toxoplasma gondii LDH1: Active-Site Differences from Human Lactate Dehydrogenases and the Structural Basis for Efficient APAD+ Use.
Biochemistry, 43, 2004
1PZF
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T.GONDII LDH1 TERNARY COMPLEX WITH APAD+ AND OXALATE
Descriptor:lactate dehydrogenase, OXALATE ION, 3-ACETYLPYRIDINE ADENINE DINUCLEOTIDE
Authors:Kavanagh, K.L., Elling, R.A., Wilson, D.K.
Deposit date:2003-07-10
Release date:2004-02-24
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure of Toxoplasma gondii LDH1: Active-Site Differences from Human Lactate Dehydrogenases and the Structural Basis for Efficient APAD+ Use.
Biochemistry, 43, 2004
1PZG
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T.GONDII LDH1 COMPLEXED WITH APAD AND SULFATE AT 1.6 ANGSTROMS
Descriptor:lactate dehydrogenase, SULFATE ION, 3-ACETYLPYRIDINE ADENINE DINUCLEOTIDE
Authors:Kavanagh, K.L., Elling, R.A., Wilson, D.K.
Deposit date:2003-07-10
Release date:2004-02-24
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structure of Toxoplasma gondii LDH1: Active-Site Differences from Human Lactate Dehydrogenases and the Structural Basis for Efficient APAD+ Use.
Biochemistry, 43, 2004
1PZH
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T.GONDII LDH1 TERNARY COMPLEX WITH NAD AND OXALATE
Descriptor:lactate dehydrogenase, OXALATE ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Kavanagh, K.L., Elling, R.A., Wilson, D.K.
Deposit date:2003-07-10
Release date:2004-02-24
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure of Toxoplasma gondii LDH1: Active-Site Differences from Human Lactate Dehydrogenases and the Structural Basis for Efficient APAD+ Use.
Biochemistry, 43, 2004
1ZEM
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CRYSTAL STRUCTURE OF NAD+-BOUND XYLITOL DEHYDROGENASE
Descriptor:xylitol dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, MAGNESIUM ION
Authors:Ehrensberger, A.H., Elling, R.A., Wilson, D.K.
Deposit date:2005-04-19
Release date:2006-03-28
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-guided engineering of xylitol dehydrogenase cosubstrate specificity.
Structure, 14, 2006
5FI4
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DISCOVERY OF IMIDAZO[1,2-A]-PYRIDINE INHIBITORS OF PAN-PI3 KINASES THAT ARE EFFICACIOUS IN A MOUSE XENOGRAFT MODEL
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, Phosphatidylinositol 3-kinase regulatory subunit alpha, GLYCEROL, ...
Authors:Elling, R.A., Knapp, M.S., Han, W., Daniel, L.M., Xy, Y., Burger, M.T., Ni, Z., Smith, A., Lan, J., Williams, T., Verhagen, J., Huh, K., Merritt, H., Chan, J., Kaufman, S., Voliva, C.F., Pecchi, S.
Deposit date:2015-12-22
Release date:2016-02-03
Last modified:2016-07-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of imidazo[1,2-a]-pyridine inhibitors of pan-PI3 kinases that are efficacious in a mouse xenograft model.
Bioorg.Med.Chem.Lett., 26, 2016
4TOT
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CRYSTAL STRUCTURE OF RAT CYCLOPHILIN D IN COMPLEX WITH A POTENT NONIMMUNOSUPPRESSIVE INHIBITOR
Descriptor:Peptidyl-prolyl cis-trans isomerase F, mitochondrial, nonimmunosuppressive inhibitor, ...
Authors:Knapp, M.S., Elling, R.A.
Deposit date:2014-06-06
Release date:2014-11-12
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Potent nonimmunosuppressive cyclophilin inhibitors with improved pharmaceutical properties and decreased transporter inhibition.
J.Med.Chem., 57, 2014
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