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PDB: 45 件
5EK4
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Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with NLG919 analogue
分子名称: (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
著者Wu, S.Y, Peng, Y.H, Wu, J.S.
登録日2015-11-03
公開日2015-12-23
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.64 Å)
主引用文献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
分子名称: (1~{R})-1-cyclohexyl-2-pyrido[3,4-b]indol-9-yl-ethanol, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE
著者Wu, S.Y, Peng, Y.H, Wu, J.S.
登録日2015-11-18
公開日2016-02-10
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献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
分子名称: ALANINE, PEPTIDYL-PROLYL CIS-TRANS ISOMERASE 3, PROLINE
著者Wu, S.Y, Dornan, J, Kontopidis, G, Taylor, P, Walkinshaw, M.D.
登録日2000-09-25
公開日2001-09-20
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献The First Direct Determination of a Ligand Binding Constant in Protein Crystals
Angew.Chem.Int.Ed.Engl., 40, 2001
1PXI
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HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR 4-(2,5-Dichloro-thiophen-3-yl)-pyrimidin-2-ylamine
分子名称: 4-(2,5-DICHLOROTHIEN-3-YL)PYRIMIDIN-2-AMINE, Cell division protein kinase 2
著者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.
登録日2003-07-04
公開日2003-12-09
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献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
分子名称: Cell division protein kinase 2
著者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.
登録日2003-06-30
公開日2003-12-09
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献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
分子名称: 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)PYRIMIDIN-2-AMINE, Cell division protein kinase 2
著者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.
登録日2003-07-04
公開日2003-12-09
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献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
分子名称: Cell division protein kinase 2, N-[4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)PYRIMIDIN-2-YL]-N'-HYDROXYIMIDOFORMAMIDE
著者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.
登録日2003-07-04
公開日2003-12-09
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献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
分子名称: 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-(TRIFLUOROMETHYL)PHENYL]PYRIMIDIN-2-AMINE, Cell division protein kinase 2
著者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.
登録日2003-07-04
公開日2003-12-09
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献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
5IUG
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Crystal Structure of Anaplastic Lymphoma Kinase (ALK) in complex with 5a
分子名称: 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
著者Tu, C.H, Wu, S.Y.
登録日2016-03-18
公開日2016-05-18
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献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
分子名称: 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
著者Tu, C.H, Wu, S.Y.
登録日2016-03-18
公開日2016-05-18
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Pyrazolylamine Derivatives Reveal the Conformational Switching between Type I and Type II Binding Modes of Anaplastic Lymphoma Kinase (ALK).
J.Med.Chem., 59, 2016
3FDN
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Structure-based drug design of novel Aurora kinase A inhibitors: Structure basis for potency and specificity
分子名称: N-[3-(acetylamino)phenyl]-5-{(2E)-2-[(4-methoxyphenyl)methylidene]hydrazino}-3-methyl-1H-pyrazole-4-carboxamide, Serine/threonine-protein kinase 6
著者Leou, J.S, Wu, J.S, Coumar, M.S, Shukla, P, Hsieh, H.P, Wu, S.Y.
登録日2008-11-26
公開日2009-09-15
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structure-based drug design of novel Aurora kinase A inhibitors: structural basis for potency and specificity
J.Med.Chem., 52, 2009
5EK3
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Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with NLG919 analogue
分子名称: (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
著者Peng, Y.H, Wu, J.S, Wu, S.Y.
登録日2015-11-03
公開日2015-12-23
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2.209 Å)
主引用文献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
分子名称: 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
著者Peng, Y.H, Wu, J.S, Wu, S.Y.
登録日2015-11-03
公開日2015-12-23
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.68 Å)
主引用文献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
分子名称: 2-[(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)AMINO]ETHANOL, Serine/threonine-protein kinase 6
著者Wu, J.S, Leou, J.S, Coumar, M.S, Hsieh, H.P, Wu, S.Y.
登録日2009-10-08
公開日2010-10-13
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献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
分子名称: 1-(4-{2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea, Serine/threonine-protein kinase 6
著者Wu, J.S, Leou, J.S, Coumar, M.S, Hsieh, H.P, Wu, S.Y.
登録日2010-03-03
公開日2011-03-09
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.75 Å)
主引用文献Fast-forwarding hit to lead: aurora and epidermal growth factor receptor kinase inhibitor lead identification
J.Med.Chem., 53, 2010
5IUI
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Crystal Structure of Anaplastic Lyphoma Kinase (ALK) in complex with 4
分子名称: ALK tyrosine kinase receptor, N-[3-(4-amino-3-methylphenyl)-1H-pyrazol-5-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
著者Tu, C.H, Wu, S.Y.
登録日2016-03-18
公開日2016-05-18
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献Pyrazolylamine Derivatives Reveal the Conformational Switching between Type I and Type II Binding Modes of Anaplastic Lymphoma Kinase (ALK).
J.Med.Chem., 59, 2016
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
分子名称: Cell division protein kinase 2, [4-(2-AMINO-4-METHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-(3-NITRO-PHENYL)-AMINE
著者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.
登録日2003-07-04
公開日2004-04-13
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献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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HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR 3-[4-(2,4-Dimethyl-thiazol-5-yl)-pyrimidin-2-ylamino]-phenol
分子名称: 3-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-PHENOL, Cell division protein kinase 2
著者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.
登録日2003-07-04
公開日2004-04-13
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2.53 Å)
主引用文献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
分子名称: 4-[4-(4-METHYL-2-METHYLAMINO-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-PHENOL, Cell division protein kinase 2
著者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.
登録日2003-07-04
公開日2004-04-13
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献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
分子名称: Cell division protein kinase 2, N-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-N',N'-DIMETHYL-BENZENE-1,4-DIAMINE
著者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.
登録日2003-07-04
公開日2004-04-13
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献2-Anilino-4-(thiazol-5-yl)pyrimidine CDK inhibitors: synthesis, SAR analysis, X-ray crystallography, and biological activity.
J.Med.Chem., 47, 2004
1XWO
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crystal structrue of goose delta crystallin
分子名称: Delta crystallin
著者Lee, H.J, Lai, Y.H, Wu, S.Y, Chang, G.G.
登録日2004-11-02
公開日2005-10-18
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献The effect of N-terminal truncation on double-dimer assembly of goose delta-crystallin
Biochem.J., 392, 2005
3NOA
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Crystal structure of human PPAR-gamma ligand binding domain complex with a potency improved agonist
分子名称: (5-{3-[4-(biphenyl-4-ylcarbonyl)-2-propylphenoxy]propoxy}-1H-indol-1-yl)acetic acid, Peroxisome proliferator-activated receptor gamma
著者Peng, Y.H, Wu, J.S, Wu, S.Y.
登録日2010-06-25
公開日2011-06-29
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Crystal structure of human PPAR-gamma ligand binding domain complex with a potency improved agonist
To be published
2G0H
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Structure-based drug design of a novel family of PPAR partial agonists: virtual screening, x-ray crystallography and in vitro/in vivo biological activities
分子名称: N-[1-(4-FLUOROPHENYL)-3-(2-THIENYL)-1H-PYRAZOL-5-YL]-3,5-BIS(TRIFLUOROMETHYL)BENZENESULFONAMIDE, Peroxisome proliferator-activated receptor gamma
著者Lu, I.L, Peng, Y.H, Huang, C.F, Lin, Y.T, Hsu, J.T.A, Wu, S.Y.
登録日2006-02-13
公開日2006-05-16
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structure-Based Drug Design of a Novel Family of PPARgamma Partial Agonists: Virtual Screening, X-ray Crystallography, and in Vitro/in Vivo Biological Activities
J.Med.Chem., 49, 2006
2GZ7
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Structure-Based Drug Design and Structural Biology Study of Novel Nonpeptide Inhibitors of SARS-CoV Main Protease
分子名称: 2-[(2,4-DICHLORO-5-METHYLPHENYL)SULFONYL]-1,3-DINITRO-5-(TRIFLUOROMETHYL)BENZENE, Replicase polyprotein 1ab
著者Lu, I.L, Wu, S.Y.
登録日2006-05-11
公開日2006-08-29
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.856 Å)
主引用文献Structure-Based Drug Design and Structural Biology Study of Novel Nonpeptide Inhibitors of Severe Acute Respiratory Syndrome Coronavirus Main Protease
J.Med.Chem., 49, 2006
2F4B
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Crystal structure of the ligand binding domain of human PPAR-gamma in complex with an agonist
分子名称: (5-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPOXY}-1H-INDOL-1-YL)ACETIC ACID, Peroxisome proliferator-activated receptor gamma
著者Lu, I.L, Peng, Y.H, Mahindroo, N, Hsieh, H.P, Wu, S.Y.
登録日2005-11-23
公開日2006-02-14
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.07 Å)
主引用文献Indol-1-yl Acetic Acids as Peroxisome Proliferator-Activated Receptor Agonists: Design, Synthesis, Structural Biology, and Molecular Docking Studies
J.Med.Chem., 49, 2006

 

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