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4PT5
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CRYSTAL STRUCTURE OF PLPRO FROM MIDDLE EAST RESPIRATORY SYNDROME (MERS) CORONAVIRUS
分子名称:Papain-like protease, ZINC ION
著者Lei, H., Santarsiero, B.D., Lee, H., Johnson, M.E.
登録日2014-03-10
公開日2014-05-21
最終更新日2014-11-12
実験手法X-RAY DIFFRACTION (2.59 Å)
主引用文献Crystal structure of PLpro from Middle East Respiratory Syndrome (MERS) coronavirus
To be Published
4RNA
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CRYSTAL STRUCTURE OF PLPRO FROM MIDDLE EAST RESPIRATORY SYNDROME (MERS) CORONAVIRUS
分子名称:papain-like protease, ZINC ION, PHOSPHATE ION
著者Lei, H., Santarsiero, B.D., Lee, H., Johnson, M.E.
登録日2014-10-23
公開日2015-03-25
最終更新日2017-11-22
実験手法X-RAY DIFFRACTION (1.794 Å)
主引用文献Inhibitor Recognition Specificity of MERS-CoV Papain-like Protease May Differ from That of SARS-CoV.
Acs Chem.Biol., 10, 2015
4YIW
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DIHYDROOROTASE FROM BACILLUS ANTHRACIS WITH SUBSTRATE BOUND
分子名称:Dihydroorotase, ZINC ION, N-CARBAMOYL-L-ASPARTATE
著者Lei, H., Santarsiero, B.D., Rice, A.J., Lee, H., Johnson, M.E.
登録日2015-03-02
公開日2016-08-10
最終更新日2016-09-14
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Ca-asp bound X-ray structure and inhibition of Bacillus anthracis dihydroorotase (DHOase).
Bioorg.Med.Chem., 24, 2016
3ETA
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KINASE DOMAIN OF INSULIN RECEPTOR COMPLEXED WITH A PYRROLO PYRIDINE INHIBITOR
分子名称:insulin receptor, kinase domain, 1-(3-{5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)-3-(2-phenoxyphenyl)urea
著者Patnaik, S., Stevens, K., Gerding, R., Deanda, F., Shotwell, B., Tang, J., Hamajima, T., Nakamura, H., Leesnitzer, A., Hassell, A., Shewchuk, L., Kumar, R., Lei, H., Chamberlain, S.
登録日2008-10-07
公開日2009-05-26
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Discovery of 3,5-disubstituted-1H-pyrrolo[2,3-b]pyridines as potent inhibitors of the insulin-like growth factor-1 receptor (IGF-1R) tyrosine kinase.
Bioorg.Med.Chem.Lett., 19, 2009
3EKK
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INSULIN RECEPTOR KINASE COMPLEXED WITH AN INHIBITOR
分子名称:Insulin receptor, 2-[(2-{[1-(N,N-dimethylglycyl)-5-methoxy-1H-indol-6-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-fluoro-N-methylbenzamide
著者Chamberlain, S., Atkins, C., Deanda, F., Dumble, M., Gerding, R., Groy, A., Korenchuk, S., Kumar, R., Lei, H., Mook, R., Moorthy, G., Redman, A., Rowland, J., Sabbatini, P., Shewchuk, L.
登録日2008-09-19
公開日2008-12-23
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Discovery of 4,6-bis-anilino-1H-pyrrolo[2,3-d]pyrimidines: Potent inhibitors of the IGF-1R receptor tyrosine kinase.
Bioorg.Med.Chem.Lett., 19, 2009
3EKN
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INSULIN RECEPTOR KINASE COMPLEXED WITH AN INHIBITOR
分子名称:Insulin receptor, 2-fluoro-6-{[2-({2-methoxy-4-[4-(1-methylethyl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
著者Chamberlain, S., Atkins, C., Deanda, F., Dumble, M., Gerding, R., Groy, A., Korenchuk, S., Kumar, R., Lei, H., Mook, R., Moorthy, G., Redman, A., Rowland, J., Shewchuk, L.
登録日2008-09-19
公開日2008-12-30
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Optimization of 4,6-bis-anilino-1H-pyrrolo[2,3-d]pyrimidine IGF-1R tyrosine kinase inhibitors towards JNK selectivity.
Bioorg.Med.Chem.Lett., 19, 2009
3ELJ
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JNK1 COMPLEXED WITH A BIS-ANILINO-PYRROLOPYRIMIDINE INHIBITOR.
分子名称:Mitogen-activated protein kinase 8, 2-fluoro-6-{[2-({2-methoxy-4-[(methylsulfonyl)methyl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
著者Chamberlain, S., Atkins, C., Deanda, F., Dumble, M., Gerding, R., Groy, A., Korenchuk, S., Kumar, R., Lei, H., Mook, R., Moorthy, G., Redman, A., Rowland, J., Shewchuk, L., Vicentini, G., Mosley, J.
登録日2008-09-22
公開日2008-12-30
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Optimization of 4,6-bis-anilino-1H-pyrrolo[2,3-d]pyrimidine IGF-1R tyrosine kinase inhibitors towards JNK selectivity.
Bioorg.Med.Chem.Lett., 19, 2009
3H98
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CRYSTAL STRUCTURE OF HCV NS5B 1B WITH (1,1-DIOXO-2H-[1,2,4]BENZOTHIADIAZIN-3-YL) AZOLO[1,5-A]PYRIMIDINE DERIVATIVE
分子名称:RNA-directed RNA polymerase, N-{3-[5-hydroxy-8-(3-methylbutyl)-7-oxo-7,8-dihydroimidazo[1,2-a]pyrimidin-6-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide, GLYCEROL
著者Wang, G., Lei, H., Wang, X., Das, D., Mackinnon, C., Montalbetti, C.A.G., Mears, R., Gai, X., Bailey, S., Ruhrmund, D., Hooi, L., Misialek, S., Rajagopalan, R., Cheng, R.K.Y., Barker, J.L., Felicetti, B., Stoycheva, A., Buckman, B., Kossen, K., Seiwert, S., Beigelmana, L.
登録日2009-04-30
公開日2009-10-13
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献HCV NS5B polymerase inhibitors 2: Synthesis and in vitro activity of (1,1-dioxo-2H-[1,2,4]benzothiadiazin-3-yl) azolo[1,5-a]pyridine and azolo[1,5-a]pyrimidine derivatives.
Bioorg.Med.Chem.Lett., 19, 2009
5TY3
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CRYSTAL STRUCTURE OF K72A VARIANT OF HUMAN CYTOCHROME C
分子名称:Cytochrome c, HEME C, SULFATE ION
著者Mou, T.C., Nold, S.M., Lei, H., Sprang, S.R., Bowler, B.E.
登録日2016-11-18
公開日2017-09-06
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献Effect of a K72A Mutation on the Structure, Stability, Dynamics, and Peroxidase Activity of Human Cytochrome c.
Biochemistry, 56, 2017
4PH4
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THE CRYSTAL STRUCTURE OF HUMAN VPS34 IN COMPLEX WITH PIK-III
分子名称:Phosphatidylinositol 3-kinase catalytic subunit type 3, GLYCEROL, 4'-(cyclopropylmethyl)-N~2~-(pyridin-4-yl)-4,5'-bipyrimidine-2,2'-diamine
著者Knapp, M.S., Elling, R.A.
登録日2014-05-04
公開日2014-10-29
最終更新日2015-02-04
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Selective VPS34 inhibitor blocks autophagy and uncovers a role for NCOA4 in ferritin degradation and iron homeostasis in vivo.
Nat.Cell Biol., 16, 2014
2G94
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CRYSTAL STRUCTURE OF BETA-SECRETASE BOUND TO A POTENT AND HIGHLY SELECTIVE INHIBITOR.
分子名称:Beta-secretase 1, N~2~-[(2R,4S,5S)-5-{[N-{[(3,5-DIMETHYL-1H-PYRAZOL-1-YL)METHOXY]CARBONYL}-3-(METHYLSULFONYL)-L-ALANYL]AMINO}-4-HYDROXY-2,7-DIMETHYLOCTANOYL]-N-ISOBUTYL-L-VALINAMIDE
著者Hong, L., Ghosh, A., Tang, J.
登録日2006-03-05
公開日2006-04-25
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.86 Å)
主引用文献Design, synthesis and X-ray structure of protein-ligand complexes: important insight into selectivity of memapsin 2 (beta-secretase) inhibitors.
J.Am.Chem.Soc., 128, 2006
4LI6
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TANKYRASE-1 COMPLEXED WITH SMALL MOLECULE INHIBITOR N-[(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL]-3-PHENYL-N-(THIOPHEN-2-YLMETHYL)PROPANAMIDE
分子名称:Tankyrase-1, ZINC ION, SULFATE ION, ...
著者Kirby, C.A., Stams, T.
登録日2013-07-02
公開日2013-08-14
最終更新日2013-10-02
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Identification of NVP-TNKS656: The Use of Structure-Efficiency Relationships To Generate a Highly Potent, Selective, and Orally Active Tankyrase Inhibitor.
J.Med.Chem., 56, 2013
4LI7
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TANKYRASE-1 COMPLEXED WITH SMALL MOLECULE INHIBITOR 4-CHLORO-5-CYANO-N-{2-[4-(4-FLUOROBENZOYL)PIPERIDIN-1-YL]ETHYL}-2-METHOXYBENZAMIDE
分子名称:Tankyrase-1, SULFATE ION, SODIUM ION, ...
著者Kirby, C.A., Stams, T.
登録日2013-07-02
公開日2013-08-14
最終更新日2013-10-02
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Identification of NVP-TNKS656: The Use of Structure-Efficiency Relationships To Generate a Highly Potent, Selective, and Orally Active Tankyrase Inhibitor.
J.Med.Chem., 56, 2013
4LI8
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TANKYRASE-1 COMPLEXED WITH SMALL MOLECULE INHIBITOR 2-[4-(4-FLUOROBENZOYL)PIPERIDIN-1-YL]-N-[(4-OXO-3,5,7,8-TETRAHYDRO-4H-PYRANO[4,3-D]PYRIMIDIN-2-YL)METHYL]-N-(THIOPHEN-2-YLMETHYL)ACETAMIDE
分子名称:Tankyrase-1, ZINC ION, 2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide, ...
著者Kirby, C.A., Stams, T.
登録日2013-07-02
公開日2013-08-14
最終更新日2013-10-02
実験手法X-RAY DIFFRACTION (2.521 Å)
主引用文献Identification of NVP-TNKS656: The Use of Structure-Efficiency Relationships To Generate a Highly Potent, Selective, and Orally Active Tankyrase Inhibitor.
J.Med.Chem., 56, 2013