Author results

1PW2
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APO STRUCTURE OF HUMAN CYCLIN-DEPENDENT KINASE 2
Descriptor:Cell division protein kinase 2
Authors:Wu, S.Y., McNae, I., Kontopidis, G., McClue, S.J., McInnes, C., Stewart, K.J., Wang, S., Zheleva, D.I., Marriage, H., Lane, D.P., Taylor, P., Fischer, P.M., Walkinshaw, M.D.
Deposit date:2003-06-30
Release date:2003-12-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Discovery of a novel family of CDK inhibitors with the program LIDAEUS: structural basis for ligand-induced disordering of the activation loop.
Structure, 11, 2003
1PXI
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HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR 4-(2,5-DICHLORO-THIOPHEN-3-YL)-PYRIMIDIN-2-YLAMINE
Descriptor:Cell division protein kinase 2, 4-(2,5-DICHLOROTHIEN-3-YL)PYRIMIDIN-2-AMINE
Authors:Wu, S.Y., McNae, I., Kontopidis, G., McClue, S.J., McInnes, C., Stewart, K.J., Wang, S., Zheleva, D.I., Marriage, H., Lane, D.P., Taylor, P., Fischer, P.M., Walkinshaw, M.D.
Deposit date:2003-07-04
Release date:2003-12-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Discovery of a novel family of CDK inhibitors with the program LIDAEUS: structural basis for ligand-induced disordering of the activation loop
Structure, 11, 2003
1PXJ
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HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR 4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINE
Descriptor:Cell division protein kinase 2, 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)PYRIMIDIN-2-AMINE
Authors:Wu, S.Y., McNae, I., Kontopidis, G., McClue, S.J., McInnes, C., Stewart, K.J., Wang, S., Zheleva, D.I., Marriage, H., Lane, D.P., Taylor, P., Fischer, P.M., Walkinshaw, M.D.
Deposit date:2003-07-04
Release date:2003-12-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of a novel family of CDK inhibitors with the program LIDAEUS: structural basis for ligand-induced disordering of the activation loop
Structure, 11, 2003
1PXK
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HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR N-[4-(2,4-DIMETHYL-THIAZOL-5-YL)PYRIMIDIN-2-YL]-N'-HYDROXYIMINOFORMAMIDE
Descriptor:Cell division protein kinase 2, N-[4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)PYRIMIDIN-2-YL]-N'-HYDROXYIMIDOFORMAMIDE
Authors:Wu, S.Y., McNae, I., Kontopidis, G., McClue, S.J., McInnes, C., Stewart, K.J., Wang, S., Zheleva, D.I., Marriage, H., Lane, D.P., Taylor, P., Fischer, P.M., Walkinshaw, M.D.
Deposit date:2003-07-04
Release date:2003-12-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Discovery of a novel family of CDK inhibitors with the program LIDAEUS: structural basis for ligand-induced disordering of the activation loop
Structure, 11, 2003
1PXL
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HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR [4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-(4-TRIFLUOROMETHYL-PHENYL)-AMINE
Descriptor:Cell division protein kinase 2, 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-(TRIFLUOROMETHYL)PHENYL]PYRIMIDIN-2-AMINE
Authors:Wu, S.Y., McNae, I., Kontopidis, G., McClue, S.J., McInnes, C., Stewart, K.J., Wang, S., Zheleva, D.I., Marriage, H., Lane, D.P., Taylor, P., Fischer, P.M., Walkinshaw, M.D.
Deposit date:2003-07-04
Release date:2003-12-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of a novel family of CDK inhibitors with the program LIDAEUS: structural basis for ligand-induced disordering of the activation loop
Structure, 11, 2003
5EK4
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CRYSTAL STRUCTURE OF THE INDOLEAMINE 2,3-DIOXYGENAGSE 1 (IDO1) COMPLEXED WITH NLG919 ANALOGUE
Descriptor:Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE, (1~{R})-1-cyclohexyl-2-[(5~{S})-6-fluoranyl-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanol
Authors:Wu, S.Y., Peng, Y.H., Wu, J.S.
Deposit date:2015-11-03
Release date:2015-12-23
Last modified:2016-01-27
Method:X-RAY DIFFRACTION (2.64 Å)
Cite:Important Hydrogen Bond Networks in Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitor Design Revealed by Crystal Structures of Imidazoleisoindole Derivatives with IDO1
J.Med.Chem., 59, 2016
5ETW
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CRYSTAL STRUCTURE OF THE INDOLEAMINE 2,3-DIOXYGENAGSE 1 (IDO1) COMPLEXED WITH NLG919 ANALOGUE
Descriptor:Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE, (1~{R})-1-cyclohexyl-2-pyrido[3,4-b]indol-9-yl-ethanol
Authors:Wu, S.Y., Peng, Y.H., Wu, J.S.
Deposit date:2015-11-18
Release date:2016-02-10
Last modified:2017-09-06
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Important Hydrogen Bond Networks in Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitor Design Revealed by Crystal Structures of Imidazoleisoindole Derivatives with IDO1.
J.Med.Chem., 59, 2016
1E8K
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CYCLOPHILIN 3 COMPLEXED WITH DIPEPTIDE ALA-PRO
Descriptor:PEPTIDYL-PROLYL CIS-TRANS ISOMERASE 3, ALANINE, PROLINE
Authors:Wu, S.Y., Dornan, J., Kontopidis, G., Taylor, P., Walkinshaw, M.D.
Deposit date:2000-09-25
Release date:2001-09-20
Last modified:2019-05-22
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:The First Direct Determination of a Ligand Binding Constant in Protein Crystals
Angew.Chem.Int.Ed.Engl., 40, 2001
5EK2
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CRYSTAL STRUCTURE OF THE INDOLEAMINE 2,3-DIOXYGENAGSE 1 (IDO1) COMPLEXED WITH NLG919 ANALOGUE
Descriptor:Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE, 1-cyclohexyl-2-[(5~{S})-6-fluoranyl-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanone
Authors:Peng, Y.H., Wu, J.S., Wu, S.Y.
Deposit date:2015-11-03
Release date:2015-12-23
Last modified:2016-01-27
Method:X-RAY DIFFRACTION (2.68 Å)
Cite:Important Hydrogen Bond Networks in Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitor Design Revealed by Crystal Structures of Imidazoleisoindole Derivatives with IDO1
J.Med.Chem., 59, 2016
5EK3
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CRYSTAL STRUCTURE OF THE INDOLEAMINE 2,3-DIOXYGENAGSE 1 (IDO1) COMPLEXED WITH NLG919 ANALOGUE
Descriptor:Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE, (1~{R})-1-cyclohexyl-2-[(5~{S})-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanol
Authors:Peng, Y.H., Wu, J.S., Wu, S.Y.
Deposit date:2015-11-03
Release date:2015-12-23
Last modified:2016-01-27
Method:X-RAY DIFFRACTION (2.209 Å)
Cite:Important Hydrogen Bond Networks in Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitor Design Revealed by Crystal Structures of Imidazoleisoindole Derivatives with IDO1
J.Med.Chem., 59, 2016
3K5U
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IDENTIFICATION, SAR STUDIES AND X-RAY COCRYSTAL ANALYSIS OF A NOVEL FURANO-PYRIMIDINE AURORA KINASE A INHIBITOR
Descriptor:Serine/threonine-protein kinase 6, 2-[(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)AMINO]ETHANOL
Authors:Wu, J.S., Leou, J.S., Coumar, M.S., Hsieh, H.P., Wu, S.Y.
Deposit date:2009-10-08
Release date:2010-10-13
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Identification, SAR studies, and X-ray co-crystallographic analysis of a novel furanopyrimidine aurora kinase A inhibitor
Chemmedchem, 5, 2010
3M11
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CRYSTAL STRUCTURE OF AURORA A KINASE COMPLEXED WITH INHIBITOR
Descriptor:Serine/threonine-protein kinase 6, 1-(4-{2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea
Authors:Wu, J.S., Leou, J.S., Coumar, M.S., Hsieh, H.P., Wu, S.Y.
Deposit date:2010-03-03
Release date:2011-03-09
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Fast-forwarding hit to lead: aurora and epidermal growth factor receptor kinase inhibitor lead identification
J.Med.Chem., 53, 2010
4JBO
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NOVEL AURORA KINASE INHIBITORS REVEAL MECHANISMS OF HURP IN NUCLEATION OF CENTROSOMAL AND KINETOCHORE MICROTUBULES
Descriptor:Aurora kinase A, 1-(4-{2-[(6-{4-[2-(dimethylamino)ethoxy]phenyl}furo[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea
Authors:Wu, J.S., Leou, J.S., Peng, Y.H., Hsueh, C.C., Hsieh, H.P., Wu, S.Y.
Deposit date:2013-02-20
Release date:2013-06-05
Method:X-RAY DIFFRACTION (2.493 Å)
Cite:Aurora kinase inhibitors reveal mechanisms of HURP in nucleation of centrosomal and kinetochore microtubules.
Proc.Natl.Acad.Sci.USA, 110, 2013
4JBP
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NOVEL AURORA KINASE INHIBITORS REVEAL MECHANISMS OF HURP IN NUCLEATION OF CENTROSOMAL AND KINETOCHORE MICROTUBULES
Descriptor:Aurora Kinase A, 1-(4-{2-[(6-{4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl}furo[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea
Authors:Wu, J.S., Leou, J.S., Peng, Y.H., Hsueh, C.C., Hsieh, H.P., Wu, S.Y.
Deposit date:2013-02-20
Release date:2013-06-05
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Aurora kinase inhibitors reveal mechanisms of HURP in nucleation of centrosomal and kinetochore microtubules.
Proc.Natl.Acad.Sci.USA, 110, 2013
4JBQ
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NOVEL AURORA KINASE INHIBITORS REVEAL MECHANISMS OF HURP IN NUCLEATION OF CENTROSOMAL AND KINETOCHORE MICROTUBULES
Descriptor:Aurora Kinase A, CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL-PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3-YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}-AMIDE
Authors:Wu, J.S., Leou, J.S., Peng, Y.H., Hsueh, C.C., Hsieh, H.P., Wu, S.Y.
Deposit date:2013-02-20
Release date:2013-06-05
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Aurora kinase inhibitors reveal mechanisms of HURP in nucleation of centrosomal and kinetochore microtubules.
Proc.Natl.Acad.Sci.USA, 110, 2013
3FDN
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STRUCTURE-BASED DRUG DESIGN OF NOVEL AURORA KINASE A INHIBITORS: STRUCTURE BASIS FOR POTENCY AND SPECIFICITY
Descriptor:Serine/threonine-protein kinase 6, N-[3-(acetylamino)phenyl]-5-{(2E)-2-[(4-methoxyphenyl)methylidene]hydrazino}-3-methyl-1H-pyrazole-4-carboxamide
Authors:Leou, J.S., Wu, J.S., Coumar, M.S., Shukla, P., Hsieh, H.P., Wu, S.Y.
Deposit date:2008-11-26
Release date:2009-09-15
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-based drug design of novel Aurora kinase A inhibitors: structural basis for potency and specificity
J.Med.Chem., 52, 2009
3NOA
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CRYSTAL STRUCTURE OF HUMAN PPAR-GAMMA LIGAND BINDING DOMAIN COMPLEX WITH A POTENCY IMPROVED AGONIST
Descriptor:Peroxisome proliferator-activated receptor gamma, (5-{3-[4-(biphenyl-4-ylcarbonyl)-2-propylphenoxy]propoxy}-1H-indol-1-yl)acetic acid
Authors:Peng, Y.H., Wu, J.S., Wu, S.Y.
Deposit date:2010-06-25
Release date:2011-06-29
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Crystal structure of human PPAR-gamma ligand binding domain complex with a potency improved agonist
To be published
1PXM
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HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR 3-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-PHENOL
Descriptor:Cell division protein kinase 2, 3-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-PHENOL
Authors:Wang, S., Meades, C., Wood, G., Osnowski, A., Anderson, S., Yuill, R., Thomas, M., Jackson, W., Midgley, C., Griffiths, G., McNae, I., Wu, S.Y., McInnes, C., Zheleva, D., Walkinshaw, M.D., Fischer, P.M.
Deposit date:2003-07-04
Release date:2004-04-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.53 Å)
Cite:2-Anilino-4-(thiazol-5-yl)pyrimidine CDK inhibitors: synthesis, SAR analysis, X-ray crystallography, and biological activity.
J.Med.Chem., 47, 2004
1PXN
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HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR 4-[4-(4-METHYL-2-METHYLAMINO-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-PHENOL
Descriptor:Cell division protein kinase 2, 4-[4-(4-METHYL-2-METHYLAMINO-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-PHENOL
Authors:Wang, S., Meades, C., Wood, G., Osnowski, A., Anderson, S., Yuill, R., Thomas, M., Mezna, M., Jackson, W., Midgley, C., Griffiths, G., McNae, I., Wu, S.Y., McInnes, C., Zheleva, D., Walkinshaw, M.D., Fischer, P.M.
Deposit date:2003-07-04
Release date:2004-04-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:2-Anilino-4-(thiazol-5-yl)pyrimidine CDK inhibitors: synthesis, SAR analysis, X-ray crystallography, and biological activity.
J.Med.Chem., 47, 2004
1PXO
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HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR [4-(2-AMINO-4-METHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-(3-NITRO-PHENYL)-AMINE
Descriptor:Cell division protein kinase 2, [4-(2-AMINO-4-METHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-(3-NITRO-PHENYL)-AMINE
Authors:Wang, S., Meades, C., Wood, G., Osnowski, A., Anderson, S., Yuill, R., Thomas, M., Mezna, M., Jackson, W., Midgley, C., Griffiths, G., McNae, I., Wu, S.Y., McInnes, C., Zheleva, D., Walkinshaw, M.D., Fischer, P.M.
Deposit date:2003-07-04
Release date:2004-04-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:2-Anilino-4-(thiazol-5-yl)pyrimidine CDK inhibitors: synthesis, SAR analysis, X-ray crystallography, and biological activity.
J.Med.Chem., 47, 2004
1PXP
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HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR N-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-N',N'-DIMETHYL-BENZENE-1,4-DIAMINE
Descriptor:Cell division protein kinase 2, N-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-N',N'-DIMETHYL-BENZENE-1,4-DIAMINE
Authors:Wang, S., Meades, C., Wood, G., Osnowski, A., Anderson, S., Yuill, R., Thomas, M., Mezna, M., Jackson, W., Midgley, C., Griffiths, G., McNae, I., Wu, S.Y., McInnes, C., Zheleva, D., Walkinshaw, M.D., Fischer, P.M.
Deposit date:2003-07-04
Release date:2004-04-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:2-Anilino-4-(thiazol-5-yl)pyrimidine CDK inhibitors: synthesis, SAR analysis, X-ray crystallography, and biological activity.
J.Med.Chem., 47, 2004
5IUG
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CRYSTAL STRUCTURE OF ANAPLASTIC LYMPHOMA KINASE (ALK) IN COMPLEX WITH 5A
Descriptor:ALK tyrosine kinase receptor, N-[3-(4-{[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]amino}-3-methylphenyl)-1H-pyrazol-5-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
Authors:Tu, C.H., Wu, S.Y.
Deposit date:2016-03-18
Release date:2016-05-18
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Pyrazolylamine Derivatives Reveal the Conformational Switching between Type I and Type II Binding Modes of Anaplastic Lymphoma Kinase (ALK).
J.Med.Chem., 59, 2016
5IUH
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CRYSTAL STRUCTURE OF THE ANAPLASTIC LYMPHOMA KINASE (ALK) IN COMPLEX WITH 5D
Descriptor:ALK tyrosine kinase receptor, 4-[(4-methylpiperazin-1-yl)methyl]-N-{3-[3-methyl-4-({[5-(propan-2-yl)-1,2-oxazol-3-yl]carbamoyl}amino)phenyl]-1H-pyrazol-5-yl}benzamide
Authors:Tu, C.H., Wu, S.Y.
Deposit date:2016-03-18
Release date:2016-05-18
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Pyrazolylamine Derivatives Reveal the Conformational Switching between Type I and Type II Binding Modes of Anaplastic Lymphoma Kinase (ALK).
J.Med.Chem., 59, 2016
5IUI
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CRYSTAL STRUCTURE OF ANAPLASTIC LYPHOMA KINASE (ALK) IN COMPLEX WITH 4
Descriptor:ALK tyrosine kinase receptor, N-[3-(4-amino-3-methylphenyl)-1H-pyrazol-5-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
Authors:Tu, C.H., Wu, S.Y.
Deposit date:2016-03-18
Release date:2016-05-18
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Pyrazolylamine Derivatives Reveal the Conformational Switching between Type I and Type II Binding Modes of Anaplastic Lymphoma Kinase (ALK).
J.Med.Chem., 59, 2016
1DYW
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BIOCHEMICAL AND STRUCTURAL CHARACTERIZATION OF A DIVERGENT LOOP CYCLOPHILIN FROM CAENORHABDITIS ELEGANS
Descriptor:CYCLOPHILIN 3
Authors:Dornan, J., Page, A.P., Taylor, P., Wu, S.Y., Winter, A.D., Husi, H., Walkinshaw, M.D.
Deposit date:2000-02-10
Release date:2000-06-22
Last modified:2019-05-22
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Biochemical and Structural Characterization of a Divergent Loop Cyclophilin from Caenorhabditis Elegans
J.Biol.Chem., 274, 1999
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