Author results

5TY3
  • Download 5ty3
  • View 5ty3
Molmil generated image of 5ty3
CRYSTAL STRUCTURE OF K72A VARIANT OF HUMAN CYTOCHROME C
Descriptor:Cytochrome c, HEME C, SULFATE ION
Authors:Mou, T.C., Nold, S.M., Lei, H., Sprang, S.R., Bowler, B.E.
Deposit date:2016-11-18
Release date:2017-09-06
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Effect of a K72A Mutation on the Structure, Stability, Dynamics, and Peroxidase Activity of Human Cytochrome c.
Biochemistry, 56, 2017
4YIW
  • Download 4yiw
  • View 4yiw
Molmil generated image of 4yiw
DIHYDROOROTASE FROM BACILLUS ANTHRACIS WITH SUBSTRATE BOUND
Descriptor:Dihydroorotase, ZINC ION, N-CARBAMOYL-L-ASPARTATE
Authors:Lei, H., Santarsiero, B.D., Rice, A.J., Lee, H., Johnson, M.E.
Deposit date:2015-03-02
Release date:2016-08-10
Last modified:2016-09-14
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Ca-asp bound X-ray structure and inhibition of Bacillus anthracis dihydroorotase (DHOase).
Bioorg.Med.Chem., 24, 2016
4RNA
  • Download 4rna
  • View 4rna
Molmil generated image of 4rna
CRYSTAL STRUCTURE OF PLPRO FROM MIDDLE EAST RESPIRATORY SYNDROME (MERS) CORONAVIRUS
Descriptor:papain-like protease, ZINC ION, PHOSPHATE ION
Authors:Lei, H., Santarsiero, B.D., Lee, H., Johnson, M.E.
Deposit date:2014-10-23
Release date:2015-03-25
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.794 Å)
Cite:Inhibitor Recognition Specificity of MERS-CoV Papain-like Protease May Differ from That of SARS-CoV.
Acs Chem.Biol., 10, 2015
4PH4
  • Download 4ph4
  • View 4ph4
Molmil generated image of 4ph4
THE CRYSTAL STRUCTURE OF HUMAN VPS34 IN COMPLEX WITH PIK-III
Descriptor:Phosphatidylinositol 3-kinase catalytic subunit type 3, GLYCEROL, 4'-(cyclopropylmethyl)-N~2~-(pyridin-4-yl)-4,5'-bipyrimidine-2,2'-diamine
Authors:Knapp, M.S., Elling, R.A.
Deposit date:2014-05-04
Release date:2014-10-29
Last modified:2015-02-04
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Selective VPS34 inhibitor blocks autophagy and uncovers a role for NCOA4 in ferritin degradation and iron homeostasis in vivo.
Nat.Cell Biol., 16, 2014
4PT5
  • Download 4pt5
  • View 4pt5
Molmil generated image of 4pt5
CRYSTAL STRUCTURE OF PLPRO FROM MIDDLE EAST RESPIRATORY SYNDROME (MERS) CORONAVIRUS
Descriptor:Papain-like protease, ZINC ION
Authors:Lei, H., Santarsiero, B.D., Lee, H., Johnson, M.E.
Deposit date:2014-03-10
Release date:2014-05-21
Last modified:2014-11-12
Method:X-RAY DIFFRACTION (2.59 Å)
Cite:Crystal structure of PLpro from Middle East Respiratory Syndrome (MERS) coronavirus
To be Published
4LI6
  • Download 4li6
  • View 4li6
Molmil generated image of 4li6
TANKYRASE-1 COMPLEXED WITH SMALL MOLECULE INHIBITOR N-[(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL]-3-PHENYL-N-(THIOPHEN-2-YLMETHYL)PROPANAMIDE
Descriptor:Tankyrase-1, ZINC ION, SULFATE ION, ...
Authors:Kirby, C.A., Stams, T.
Deposit date:2013-07-02
Release date:2013-08-14
Last modified:2013-10-02
Method:X-RAY DIFFRACTION (2.05 Å)
Cite: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
  • Download 4li7
  • View 4li7
Molmil generated image of 4li7
TANKYRASE-1 COMPLEXED WITH SMALL MOLECULE INHIBITOR 4-CHLORO-5-CYANO-N-{2-[4-(4-FLUOROBENZOYL)PIPERIDIN-1-YL]ETHYL}-2-METHOXYBENZAMIDE
Descriptor:Tankyrase-1, SULFATE ION, SODIUM ION, ...
Authors:Kirby, C.A., Stams, T.
Deposit date:2013-07-02
Release date:2013-08-14
Last modified:2013-10-02
Method:X-RAY DIFFRACTION (2.2 Å)
Cite: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
  • Download 4li8
  • View 4li8
Molmil generated image of 4li8
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
Descriptor: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, ...
Authors:Kirby, C.A., Stams, T.
Deposit date:2013-07-02
Release date:2013-08-14
Last modified:2013-10-02
Method:X-RAY DIFFRACTION (2.521 Å)
Cite: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
3H98
  • Download 3h98
  • View 3h98
Molmil generated image of 3h98
CRYSTAL STRUCTURE OF HCV NS5B 1B WITH (1,1-DIOXO-2H-[1,2,4]BENZOTHIADIAZIN-3-YL) AZOLO[1,5-A]PYRIMIDINE DERIVATIVE
Descriptor: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
Authors: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.
Deposit date:2009-04-30
Release date:2009-10-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite: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
3ETA
  • Download 3eta
  • View 3eta
Molmil generated image of 3eta
KINASE DOMAIN OF INSULIN RECEPTOR COMPLEXED WITH A PYRROLO PYRIDINE INHIBITOR
Descriptor:insulin receptor, kinase domain, 1-(3-{5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)-3-(2-phenoxyphenyl)urea
Authors: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.
Deposit date:2008-10-07
Release date:2009-05-26
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite: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
3ELJ
  • Download 3elj
  • View 3elj
Molmil generated image of 3elj
JNK1 COMPLEXED WITH A BIS-ANILINO-PYRROLOPYRIMIDINE INHIBITOR.
Descriptor: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
Authors: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.
Deposit date:2008-09-22
Release date:2008-12-30
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite: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
3EKK
  • Download 3ekk
  • View 3ekk
Molmil generated image of 3ekk
INSULIN RECEPTOR KINASE COMPLEXED WITH AN INHIBITOR
Descriptor: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
Authors: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.
Deposit date:2008-09-19
Release date:2008-12-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite: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
  • Download 3ekn
  • View 3ekn
Molmil generated image of 3ekn
INSULIN RECEPTOR KINASE COMPLEXED WITH AN INHIBITOR
Descriptor: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
Authors: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.
Deposit date:2008-09-19
Release date:2008-12-30
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite: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
2G94
  • Download 2g94
  • View 2g94
Molmil generated image of 2g94
CRYSTAL STRUCTURE OF BETA-SECRETASE BOUND TO A POTENT AND HIGHLY SELECTIVE INHIBITOR.
Descriptor: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
Authors:Hong, L., Ghosh, A., Tang, J.
Deposit date:2006-03-05
Release date:2006-04-25
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.86 Å)
Cite: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