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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: 4-(2,5-DICHLOROTHIEN-3-YL)PYRIMIDIN-2-AMINE, 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:2003-07-04
Release date:2003-12-09
Last modified:2023-08-16
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: 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)PYRIMIDIN-2-AMINE, 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:2003-07-04
Release date:2003-12-09
Last modified:2023-08-16
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
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:2023-08-16
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
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:2023-08-16
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: 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-(TRIFLUOROMETHYL)PHENYL]PYRIMIDIN-2-AMINE, 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:2003-07-04
Release date:2003-12-09
Last modified:2023-08-16
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: (1~{R})-1-cyclohexyl-2-[(5~{S})-6-fluoranyl-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanol, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE
Authors:Wu, S.Y, Peng, Y.H, Wu, J.S.
Deposit date:2015-11-03
Release date:2015-12-23
Last modified:2023-11-08
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: (1~{R})-1-cyclohexyl-2-pyrido[3,4-b]indol-9-yl-ethanol, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE
Authors:Wu, S.Y, Peng, Y.H, Wu, J.S.
Deposit date:2015-11-18
Release date:2016-02-10
Last modified:2023-11-08
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: ALANINE, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE 3, 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:2023-12-13
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
5EK3
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Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with NLG919 analogue
Descriptor: (1~{R})-1-cyclohexyl-2-[(5~{S})-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanol, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE
Authors:Peng, Y.H, Wu, J.S, Wu, S.Y.
Deposit date:2015-11-03
Release date:2015-12-23
Last modified:2023-11-08
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
5EK2
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Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with NLG919 analogue
Descriptor: 1-cyclohexyl-2-[(5~{S})-6-fluoranyl-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanone, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE
Authors:Peng, Y.H, Wu, J.S, Wu, S.Y.
Deposit date:2015-11-03
Release date:2015-12-23
Last modified:2023-11-08
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
3K5U
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BU of 3k5u by Molmil
Identification, SAR Studies and X-ray Cocrystal Analysis of a Novel Furano-pyrimidine Aurora Kinase A Inhibitor
Descriptor: 2-[(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)AMINO]ETHANOL, Serine/threonine-protein kinase 6
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:2023-11-01
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
1PXO
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BU of 1pxo by Molmil
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:2023-08-16
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
1PXM
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BU of 1pxm by Molmil
HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR 3-[4-(2,4-Dimethyl-thiazol-5-yl)-pyrimidin-2-ylamino]-phenol
Descriptor: 3-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-PHENOL, Cell division protein kinase 2
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:2023-08-16
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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BU of 1pxn by Molmil
HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR 4-[4-(4-Methyl-2-methylamino-thiazol-5-yl)-pyrimidin-2-ylamino]-phenol
Descriptor: 4-[4-(4-METHYL-2-METHYLAMINO-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-PHENOL, Cell division protein kinase 2
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:2023-08-16
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
1PXP
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BU of 1pxp by Molmil
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:2023-08-16
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
3M11
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BU of 3m11 by Molmil
Crystal Structure of Aurora A Kinase complexed with inhibitor
Descriptor: 1-(4-{2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea, Serine/threonine-protein kinase 6
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:2023-11-01
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
3FDN
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Structure-based drug design of novel Aurora kinase A inhibitors: Structure basis for potency and specificity
Descriptor: N-[3-(acetylamino)phenyl]-5-{(2E)-2-[(4-methoxyphenyl)methylidene]hydrazino}-3-methyl-1H-pyrazole-4-carboxamide, Serine/threonine-protein kinase 6
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:2023-11-01
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: (5-{3-[4-(biphenyl-4-ylcarbonyl)-2-propylphenoxy]propoxy}-1H-indol-1-yl)acetic acid, Peroxisome proliferator-activated receptor gamma
Authors:Peng, Y.H, Wu, J.S, Wu, S.Y.
Deposit date:2010-06-25
Release date:2011-06-29
Last modified:2023-11-01
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
4JBO
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BU of 4jbo by Molmil
Novel Aurora kinase inhibitors reveal mechanisms of HURP in nucleation of centrosomal and kinetochore microtubules
Descriptor: 1-(4-{2-[(6-{4-[2-(dimethylamino)ethoxy]phenyl}furo[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea, Aurora kinase A
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
Last modified:2024-03-20
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
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
Last modified:2024-03-20
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
4JBP
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BU of 4jbp by Molmil
Novel Aurora kinase inhibitors reveal mechanisms of HURP in nucleation of centrosomal and kinetochore microtubules
Descriptor: 1-(4-{2-[(6-{4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl}furo[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea, Aurora Kinase A
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
Last modified:2024-03-20
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
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
Last modified:2024-03-20
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: 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, ALK tyrosine kinase receptor
Authors:Tu, C.H, Wu, S.Y.
Deposit date:2016-03-18
Release date:2016-05-18
Last modified:2024-03-20
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
Last modified:2024-03-20
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
6ITV
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Crystal structure of activated c-KIT in complex with compound
Descriptor: Mast/stem cell growth factor receptor Kit, N-(5-ethyl-1,2-oxazol-3-yl)-N'-[4-(2-{[6-(4-ethylpyrazin-1(4H)-yl)pyrimidin-4-yl]amino}-1,3-thiazol-5-yl)phenyl]urea
Authors:Wu, T.S, Wu, S.Y.
Deposit date:2018-11-26
Release date:2019-11-27
Method:X-RAY DIFFRACTION (1.881 Å)
Cite:Crystal structure of activated c-KIT in complex with compound
To Be Published

 

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