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3PIX
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CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH 2-ISOPROPYL-7-(4-METHYL-PIPERAZIN-1-YL)-4-(5-METHYL-2H-PYRAZOL-3-YLAMINO)-2H-PHTHALAZIN-1-ONE
分子名称:Tyrosine-protein kinase BTK, 7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(propan-2-yl)phthalazin-1(2H)-one
著者Kuglstatter, A., Wong, A.
登録日2010-11-08
公開日2011-01-12
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Insights into the conformational flexibility of Bruton's tyrosine kinase from multiple ligand complex structures.
Protein Sci., 20, 2011
3PIY
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CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH R406
分子名称:Tyrosine-protein kinase BTK, 6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
著者Kuglstatter, A., Wong, A.
登録日2010-11-08
公開日2011-01-12
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Insights into the conformational flexibility of Bruton's tyrosine kinase from multiple ligand complex structures.
Protein Sci., 20, 2011
3PIZ
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CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH (5-AMINO-1-O-TOLYL-1H-PYRAZOL-4-YL)-[3-(1-METHANESULFONYL-PIPERIDIN-4-YL)-PHENYL]-METHANONE
分子名称:Tyrosine-protein kinase BTK, [5-amino-1-(2-methylphenyl)-1H-pyrazol-4-yl]{3-[1-(methylsulfonyl)piperidin-4-yl]phenyl}methanone
著者Kuglstatter, A., Wong, A.
登録日2010-11-08
公開日2011-01-12
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.21 Å)
主引用文献Insights into the conformational flexibility of Bruton's tyrosine kinase from multiple ligand complex structures.
Protein Sci., 20, 2011
3PJ1
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CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH 3-(2,6-DICHLORO-PHENYL)-7-[4-(2-DIETHYLAMINO-ETHOXY)-PHENYLAMINO]-1-METHYL-3,4-DIHYDRO-1H-PYRIMIDO[4,5-D]PYRIMIDIN-2-ONE
分子名称:Tyrosine-protein kinase BTK, 3-(2,6-dichlorophenyl)-7-({4-[2-(diethylamino)ethoxy]phenyl}amino)-1-methyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
著者Kuglstatter, A., Wong, A.
登録日2010-11-08
公開日2011-01-12
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Insights into the conformational flexibility of Bruton's tyrosine kinase from multiple ligand complex structures.
Protein Sci., 20, 2011
3PJ2
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CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH 2-[4-(2-DIETHYLAMINO-ETHOXY)-PHENYLAMINO]-6-(4-FLUORO-PHENOXY)-8-METHYL-8H-PYRIDO[2,3-D]PYRIMIDIN-7-ONE
分子名称:Tyrosine-protein kinase BTK, 2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-6-(4-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one
著者Kuglstatter, A., Wong, A.
登録日2010-11-08
公開日2011-01-12
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Insights into the conformational flexibility of Bruton's tyrosine kinase from multiple ligand complex structures.
Protein Sci., 20, 2011
3PJ3
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CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH 2-METHYL-5-[(E)-(3-PHENYL-ACRYLOYL)AMINO]-N-(2-PHENYL-3H-IMIDAZO[4,5-B]PYRIDIN-6-YL)-BENZAMIDE
分子名称:Tyrosine-protein kinase BTK, 2-methyl-N-(2-phenyl-3H-imidazo[4,5-b]pyridin-6-yl)-5-{[(2E)-3-phenylprop-2-enoyl]amino}benzamide
著者Kuglstatter, A., Wong, A.
登録日2010-11-08
公開日2011-01-12
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Insights into the conformational flexibility of Bruton's tyrosine kinase from multiple ligand complex structures.
Protein Sci., 20, 2011
3H5S
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HEPATITIS C VIRUS POLYMERASE NS5B WITH SACCHARIN INHIBITOR
分子名称:RNA-directed RNA polymerase, (5S)-5-tert-butyl-1-(4-fluoro-3-methylbenzyl)-4-hydroxy-3-[8-(methylsulfonyl)-1,1-dioxido-6,7,8,9-tetrahydroisothiazolo[4,5-h]isoquinolin-3-yl]-1,5-dihydro-2H-pyrrol-2-one
著者Harris, S.F., Wong, A.
登録日2009-04-22
公開日2009-09-08
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Non-nucleoside inhibitors of HCV polymerase NS5B. Part 4: structure-based design, synthesis, and biological evaluation of benzo[d]isothiazole-1,1-dioxides
Bioorg.Med.Chem.Lett., 19, 2009
2F2O
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STRUCTURE OF CALMODULIN BOUND TO A CALCINEURIN PEPTIDE: A NEW WAY OF MAKING AN OLD BINDING MODE
分子名称:Calmodulin fused with calmodulin-binding domain of calcineurin, CALCIUM ION
著者Ye, Q., Wong, A., Jia, Z.
登録日2005-11-17
公開日2006-02-21
最終更新日2017-08-02
実験手法X-RAY DIFFRACTION (2.17 Å)
主引用文献Structure of calmodulin bound to a calcineurin Peptide: a new way of making an old binding mode.
Biochemistry, 45, 2006
2F2P
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STRUCTURE OF CALMODULIN BOUND TO A CALCINEURIN PEPTIDE: A NEW WAY OF MAKING AN OLD BINDING MODE
分子名称:Calmodulin fused with calmodulin-binding domain of calcineurin, CALCIUM ION
著者Ye, Q., Wong, A., Jia, Z.
登録日2005-11-17
公開日2006-02-21
最終更新日2017-08-02
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Structure of calmodulin bound to a calcineurin Peptide: a new way of making an old binding mode.
Biochemistry, 45, 2006
3FQK
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HEPATITIS C VIRUS POLYMERASE NS5B (BK 1-570) WITH HCV-796 INHIBITOR
分子名称:RNA-directed RNA polymerase, 5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyethyl)(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide
著者Harris, S.F., Wong, A.
登録日2009-01-07
公開日2009-02-24
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Slow binding inhibition and mechanism of resistance of non-nucleoside polymerase inhibitors of hepatitis C virus.
J.Biol.Chem., 284, 2009
3FQL
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HEPATITIS C VIRUS POLYMERASE NS5B (CON1 1-570) WITH HCV-796 INHIBITOR
分子名称:RNA-directed RNA polymerase, 5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyethyl)(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide, GLYCEROL
著者Harris, S.F., Wong, A.
登録日2009-01-07
公開日2009-02-24
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Slow binding inhibition and mechanism of resistance of non-nucleoside polymerase inhibitors of hepatitis C virus.
J.Biol.Chem., 284, 2009
4IH6
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HEPATITIS C VIRUS POLYMERASE NS5B (BK) WITH FRAGMENT-BASED COMPOUNDS
分子名称:RNA-directed RNA polymerase, (5S)-3-(4-tert-butylbenzyl)-5-(propan-2-yl)imidazolidine-2,4-dione
著者Harris, S.F., Wong, A.
登録日2012-12-18
公開日2013-07-03
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献De novo fragment design: a medicinal chemistry approach to fragment-based lead generation.
J.Med.Chem., 56, 2013
4IH7
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HEPATITIS C VIRUS POLYMERASE NS5B (BK) WITH FRAGMENT-BASED COMPOUNDS
分子名称:RNA-directed RNA polymerase, ZINC ION, 3-(3-tert-butylphenyl)pyridin-2(1H)-one
著者Harris, S.F., Wong, A.
登録日2012-12-18
公開日2013-07-03
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献De novo fragment design: a medicinal chemistry approach to fragment-based lead generation.
J.Med.Chem., 56, 2013
4OT5
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CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH 4-TERT-BUTYL-N-(3-{8-[4-(4-METHYL-PIPERAZINE-1-CARBONYL)-PHENYLAMINO]-IMIDAZO[1,2-A]PYRAZIN-6-YL}-PHENYL)-BENZAMIDE
分子名称:Tyrosine-protein kinase BTK, 4-tert-butyl-N-{3-[8-({4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}amino)imidazo[1,2-a]pyrazin-6-yl]phenyl}benzamide, DIMETHYL SULFOXIDE
著者Kuglstatter, A., Wong, A.
登録日2014-02-13
公開日2014-05-14
最終更新日2015-01-21
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Structure-Based Drug Design of RN486, a Potent and Selective Bruton's Tyrosine Kinase (BTK) Inhibitor, for the Treatment of Rheumatoid Arthritis.
J.Med.Chem., 58, 2015
4OT6
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CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH 4-METHANESULFONYL-N-(3-{8-[4-(MORPHOLINE-4-CARBONYL)-PHENYLAMINO]-IMIDAZO[1,2-A]PYRAZIN-6-YL}-PHENYL)-BENZAMIDE
分子名称:Tyrosine-protein kinase BTK, 4-(methylsulfonyl)-N-[3-(8-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}imidazo[1,2-a]pyrazin-6-yl)phenyl]benzamide
著者Kuglstatter, A., Wong, A.
登録日2014-02-13
公開日2014-05-14
最終更新日2015-01-21
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Structure-Based Drug Design of RN486, a Potent and Selective Bruton's Tyrosine Kinase (BTK) Inhibitor, for the Treatment of Rheumatoid Arthritis.
J.Med.Chem., 58, 2015
4OTQ
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CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH 1-[5-[3-(7-TERT-BUTYL-4-OXO-QUINAZOLIN-3-YL)-2-METHYL-PHENYL]-1-METHYL-2-OXO-3-PYRIDYL]-3-METHYL-UREA
分子名称:Tyrosine-protein kinase BTK, 1-{5-[3-(7-tert-butyl-4-oxoquinazolin-3(4H)-yl)-2-methylphenyl]-1-methyl-2-oxo-1,2-dihydropyridin-3-yl}-3-methylurea, DIMETHYL SULFOXIDE
著者Kuglstatter, A., Wong, A.
登録日2014-02-14
公開日2014-05-14
最終更新日2015-01-21
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Structure-Based Drug Design of RN486, a Potent and Selective Bruton's Tyrosine Kinase (BTK) Inhibitor, for the Treatment of Rheumatoid Arthritis.
J.Med.Chem., 58, 2015
4OTR
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CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH 6-CYCLOPROPYL-2-[3-[5-[[5-(4-ETHYLPIPERAZIN-1-YL)-2-PYRIDYL]AMINO]-1-METHYL-6-OXO-3-PYRIDYL]-2-(HYDROXYMETHYL)PHENYL]-8-FLUORO-ISOQUINOLIN-1-ONE
分子名称:Tyrosine-protein kinase BTK, 6-cyclopropyl-2-[3-(5-{[5-(4-ethylpiperazin-1-yl)pyridin-2-yl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-(hydroxymethyl)phenyl]-8-fluoroisoquinolin-1(2H)-one, DIMETHYL SULFOXIDE
著者Kuglstatter, A., Wong, A.
登録日2014-02-14
公開日2014-05-14
最終更新日2015-01-21
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Structure-Based Drug Design of RN486, a Potent and Selective Bruton's Tyrosine Kinase (BTK) Inhibitor, for the Treatment of Rheumatoid Arthritis.
J.Med.Chem., 58, 2015
4RFY
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CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH 6-(DIMETHYLAMINO)-2-[2-(HYDROXYMETHYL)-3-[1-METHYL-5-[[5-(MORPHOLINE-4-CARBONYL)-2-PYRIDYL]AMINO]-6-OXO-3-PYRIDYL]PHENYL]-3,4-DIHYDROISOQUINOLIN-1-ONE
分子名称:Tyrosine-protein kinase BTK, 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-3,4-dihydroisoquinolin-1(2H)-one, DIMETHYL SULFOXIDE
著者Kuglstatter, A., Wong, A.
登録日2014-09-29
公開日2014-12-24
最終更新日2015-01-14
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Finding the perfect spot for fluorine: Improving potency up to 40-fold during a rational fluorine scan of a Bruton's Tyrosine Kinase (BTK) inhibitor scaffold.
Bioorg.Med.Chem.Lett., 25, 2015
4RFZ
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CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH 6-(DIMETHYLAMINO)-8-FLUORO-2-[2-(HYDROXYMETHYL)-3-[1-METHYL-5-[[5-(MORPHOLINE-4-CARBONYL)-2-PYRIDYL]AMINO]-6-OXO-3-PYRIDYL]PHENYL]ISOQUINOLIN-1-ONE
分子名称:Tyrosine-protein kinase BTK, 6-(dimethylamino)-8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]isoquinolin-1(2H)-one, DIMETHYL SULFOXIDE
著者Kuglstatter, A., Wong, A.
登録日2014-09-29
公開日2014-12-24
最終更新日2015-01-14
実験手法X-RAY DIFFRACTION (1.17 Å)
主引用文献Finding the perfect spot for fluorine: Improving potency up to 40-fold during a rational fluorine scan of a Bruton's Tyrosine Kinase (BTK) inhibitor scaffold.
Bioorg.Med.Chem.Lett., 25, 2015
4RG0
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CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH 2-[8-FLUORO-2-[2-(HYDROXYMETHYL)-3-[1-METHYL-5-[[5-(4-METHYLPIPERAZIN-1-YL)-2-PYRIDYL]AMINO]-6-OXO-3-PYRIDYL]PHENYL]-1-OXO-3,4-DIHYDROISOQUINOLIN-6-YL]-2-METHYL-PROPANENITRILE
分子名称:Tyrosine-protein kinase BTK, 2-{8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl}-2-methylpropanenitrile
著者Kuglstatter, A., Wong, A.
登録日2014-09-29
公開日2014-12-24
最終更新日2015-01-14
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Finding the perfect spot for fluorine: Improving potency up to 40-fold during a rational fluorine scan of a Bruton's Tyrosine Kinase (BTK) inhibitor scaffold.
Bioorg.Med.Chem.Lett., 25, 2015
5DFV
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CRYSTAL STRUCTURE OF HUMAN CD81 LARGE EXTRACELLULAR LOOP IN COMPLEX WITH MURINE FAB FRAGMENT K04
分子名称:CD81 antigen, FAB HEAVY CHAIN, FAB LIGHT CHAIN
著者Harris, S.F., Wong, A., Kuglstatter, A.
登録日2015-08-27
公開日2015-12-16
最終更新日2016-03-02
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献VH-VL orientation prediction for antibody humanization candidate selection: A case study.
Mabs, 8, 2016
5O7I
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ERK5 IN COMPLEX WITH A PYRROLE INHIBITOR
分子名称:Mitogen-activated protein kinase 7, 4-(2-bromanyl-6-fluoranyl-phenyl)carbonyl-~{N}-pyridin-3-yl-1~{H}-pyrrole-2-carboxamide, DIMETHYL SULFOXIDE
著者Tucker, J.A., Heptinstall, A., Myers, S.
登録日2017-06-08
公開日2018-06-20
実験手法X-RAY DIFFRACTION (2.38 Å)
主引用文献Identification of a Selective In Vivo Tool Compound for Studying the Role of ERK5 in Cancer
To Be Published
6EJG
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CRYSTAL STRUCTURE OF HUMAN CD81 LARGE EXTRACELLULAR LOOP IN COMPLEX WITH SINGLE CHAIN FV FRAGMENT 4
分子名称:CD81 antigen, SINGLE CHAIN FV FRAGMENT
著者Harris, S.F., Wong, A., Kuglstatter, A.
登録日2017-09-21
公開日2018-05-30
最終更新日2018-06-20
実験手法X-RAY DIFFRACTION (2.82 Å)
主引用文献Structure-Guided Combinatorial Engineering Facilitates Affinity and Specificity Optimization of Anti-CD81 Antibodies.
J. Mol. Biol., 430, 2018
6EP9
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CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH N-[2-METHYL-3-[4-METHYL-6-[4-(4-METHYLPIPERAZINE-1-CARBONYL)ANILINO]-5-OXO-PYRAZIN-2-YL]PHENYL]-4-(1-PIPERIDYL)BENZAMIDE
分子名称:Tyrosine-protein kinase BTK, N-[2-methyl-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-pyrazin-2-yl]phenyl]-4-(1-piperidyl)benzamide
著者Kuglstatter, A., Wong, A.
登録日2017-10-11
公開日2018-08-22
最終更新日2019-03-20
実験手法X-RAY DIFFRACTION (2.01 Å)
主引用文献Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J.Comput.Aided Mol.Des., 33, 2019
3H5U
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HEPATITIS C VIRUS POLYMERASE NS5B WITH SACCHARIN INHIBITOR 1
分子名称:RNA-directed RNA polymerase, N-({3-[(5S)-5-tert-butyl-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-1,2-benzisothiazol-7-yl}methyl)methanesulfonamide
著者Harris, S.F., Ghate, M.
登録日2009-04-22
公開日2009-09-08
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Non-nucleoside inhibitors of HCV polymerase NS5B. Part 4: structure-based design, synthesis, and biological evaluation of benzo[d]isothiazole-1,1-dioxides
Bioorg.Med.Chem.Lett., 19, 2009
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