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2YLY
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SULFONAMIDES AS SELECTIVE ESTROGEN RECEPTOR BETA AGONISTS.
Descriptor:ESTROGEN RECEPTOR BETA, N-cyclopropyl-4-oxidanyl-N-[(2R)-2-oxidanyl-2-phenyl-propyl]benzenesulfonamide, SULFATE ION
Authors:Roberts, L.R., Armour, D., Barker, C., Bazin, R., Bess, K., Brown, A., Favor, D., Ellis, D., MacKenny, M., Pullen, N., Stennett, A., Strand, L., Styles, M., Phillips, C.
Deposit date:2011-06-06
Release date:2012-06-13
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Sulfonamides as Selective Oestrogen Receptor Beta Agonists.
Bioorg.Med.Chem.Lett., 21, 2011
2CHM
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CRYSTAL STRUCTURE OF N2 SUBSTITUTED PYRAZOLO PYRIMIDINONES - A FLIPPED BINDING MODE IN PDE5
Descriptor:CGMP-SPECIFIC 3', 5'-CYCLIC PHOSPHODIESTERASE, CAMP-SPECIFIC 3', ...
Authors:Allerton, C.M.N., Barber, C.G., Beaumont, K.C., Brown, D.G., Cole, S.M., Ellis, D., Lane, C.A.L., Maw, G.N., Mount, N.M., Rawson, D.J., Robinson, C.M., Street, S.D.A., Summerhill, N.W.
Deposit date:2006-03-15
Release date:2006-06-08
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:A Novel Series of Potent and Selective Pde5 Inhibitors with Potential for High and Dose-Independent Oral Bioavailability
J.Med.Chem., 49, 2006
4PID
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CRYSTAL STRUCTURE OF HUMAN ADENOVIRUS 2 PROTEASE WITH A WEAK PYRIMIDINE NITRILE INHIBITOR
Descriptor:Protease, Pre-protein VI, ACETATE ION, ...
Authors:Mac Sweeney, A., Grosche, P., Ellis, D., Combrink, K., Erbel, P., Hughes, N., Sirockin, F., Melkko, S., Bernardi, A., Ramage, P., Jarousse, N., Altmann, E.
Deposit date:2014-05-08
Release date:2014-09-10
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Discovery and structure-based optimization of adenain inhibitors.
Acs Med.Chem.Lett., 5, 2014
4PIE
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CRYSTAL STRUCTURE OF HUMAN ADENOVIRUS 2 PROTEASE A SUBSTRATE BASED NITRILE INHIBITOR
Descriptor:Protease, Pre-protein VI, N-{(2S)-2-(3-chlorophenyl)-2-[(methylsulfonyl)amino]acetyl}-L-phenylalanyl-N-[(2Z)-2-iminoethyl]glycinamide, ...
Authors:Mac Sweeney, A., Grosche, P., Ellis, D., Combrink, C., Erbel, C., Hughes, N., Sirockin, F., Melkko, S., Bernardi, A., Ramage, P., Jarousse, N., Altmann, E.
Deposit date:2014-05-08
Release date:2014-09-10
Last modified:2017-08-23
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Discovery and structure-based optimization of adenain inhibitors.
Acs Med.Chem.Lett., 5, 2014
4PIQ
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CRYSTAL STRUCTURE OF HUMAN ADENOVIRUS 8 PROTEASE WITH A NITRILE INHIBITOR
Descriptor:Protease, PVI, N-[(3,5-dichlorophenyl)acetyl]-L-threonyl-N-[(2Z)-2-iminoethyl]glycinamide
Authors:Mac Sweeney, A., Grosche, P., Ellis, D., Combrink, K., Erbel, P., Hughes, N., Sirockin, F., Melkko, S., Bernardi, A., Ramage, P., Jarousse, N., Altmann, E.
Deposit date:2014-05-09
Release date:2014-09-10
Last modified:2017-08-23
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Discovery and structure-based optimization of adenain inhibitors.
Acs Med.Chem.Lett., 5, 2014
4PIS
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CRYSTAL STRUCTURE OF HUMAN ADENOVIRUS 8 PROTEASE IN COMPLEX WITH A NITRILE INHIBITOR
Descriptor:Protease, PVI, N~2~-[(2R)-2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]-N-({2-[(Z)-iminomethyl]pyrimidin-4-yl}methyl)-L-isoleucinamide
Authors:Mac Sweeney, A., Grosche, P., Ellis, D., Combrink, K., Erbel, P., Hughes, N., Sirockin, F., Melkko, S., Bernardi, A., Ramage, P., Jarousse, N., Altmann, E.
Deposit date:2014-05-09
Release date:2014-09-10
Last modified:2017-08-23
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery and structure-based optimization of adenain inhibitors.
Acs Med.Chem.Lett., 5, 2014
4WX4
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CRYSTAL STRUCTURE OF ADENOVIRUS 8 PROTEASE IN COMPLEX WITH A NITRILE INHIBITOR
Descriptor:Protease, peptide, N-[(2-cyanopyrimidin-4-yl)methyl]-3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-4-methoxybenzamide, ...
Authors:Grosche, P., Sirockin, F., Mac Sweeney, A., Ramage, P., Erbel, P., Melkko, S., Bernardi, A., Hughes, N., Ellis, D., Combrink, K., Jarousse, N., Altmann, E.
Deposit date:2014-11-13
Release date:2015-01-14
Last modified:2015-01-28
Method:X-RAY DIFFRACTION (1.03 Å)
Cite:Structure-based design and optimization of potent inhibitors of the adenoviral protease.
Bioorg.Med.Chem.Lett., 25, 2015
4WX6
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CRYSTAL STRUCTURE OF HUMAN ADENOVIRUS 8 PROTEASE WITH AN IRREVERSIBLE VINYL SULFONE INHIBITOR
Descriptor:Protease, PVI, N-[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]-3-methyl-L-valyl-N-[3-(methylsulfonyl)propyl]glycinamide
Authors:Grosche, P., Sirockin, F., Mac Sweeney, A., Ramage, P., Erbel, P., Melkko, S., Bernardi, A., Hughes, N., Ellis, D., Combrink, K., Jarousse, N., Altmann, E.
Deposit date:2014-11-13
Release date:2015-01-14
Last modified:2015-01-28
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Structure-based design and optimization of potent inhibitors of the adenoviral protease.
Bioorg.Med.Chem.Lett., 25, 2015
4WX7
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CRYSTAL STRUCTURE OF ADENOVIRUS 8 PROTEASE WITH A NITRILE INHIBITOR
Descriptor:Protease, PVI, 3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-N-(2-{[(2Z)-2-iminoethyl]amino}-2-oxoethyl)-4-methoxybenzamide
Authors:Grosche, P., Sirockin, F., Mac Sweeney, A., Ramage, P., Erbel, P., Melkko, S., Bernardi, A., Hughes, N., Ellis, D., Combrink, K., Jarousse, N., Altmann, E.
Deposit date:2014-11-13
Release date:2015-01-14
Last modified:2015-01-28
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure-based design and optimization of potent inhibitors of the adenoviral protease.
Bioorg.Med.Chem.Lett., 25, 2015
5IM4
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CRYSTAL STRUCTURE OF DESIGNED TWO-COMPONENT SELF-ASSEMBLING ICOSAHEDRAL CAGE I52-32
Descriptor:6,7-dimethyl-8-ribityllumazine synthase, Phosphotransferase system, mannose/fructose-specific component IIA
Authors:Liu, Y.A., Cascio, D., Sawaya, M.R., Bale, J.B., Collazo, M.J., Thomas, C., Sheffler, W., King, N.P., Baker, D., Yeates, T.O.
Deposit date:2016-03-05
Release date:2016-07-27
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Accurate design of megadalton-scale two-component icosahedral protein complexes.
Science, 353, 2016
5IM5
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CRYSTAL STRUCTURE OF DESIGNED TWO-COMPONENT SELF-ASSEMBLING ICOSAHEDRAL CAGE I53-40
Descriptor:Designed Riboflavin synthase, Designed Keto-hydroxyglutarate-aldolase/keto-deoxy-phosphogluconate aldolase
Authors:Liu, Y.A., Cascio, D., Sawaya, M.R., Bale, J.B., Collazo, M.J., Thomas, C., Sheffler, W., King, N.P., Baker, D., Yeates, T.O.
Deposit date:2016-03-05
Release date:2016-07-27
Last modified:2016-08-10
Method:X-RAY DIFFRACTION (3.699 Å)
Cite:Accurate design of megadalton-scale two-component icosahedral protein complexes.
Science, 353, 2016
5IM6
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CRYSTAL STRUCTURE OF DESIGNED TWO-COMPONENT SELF-ASSEMBLING ICOSAHEDRAL CAGE I32-28
Descriptor:Designed self-assembling icosahedral cage I32-28 trimeric subunit, Designed self-assembling icosahedral cage I32-28 dimeric subunit
Authors:Liu, Y.A., Cascio, D., Sawaya, M.R., Bale, J.B., Collazo, M.J., Thomas, C., Sheffler, W., King, N.P., Baker, D., Yeates, T.O.
Deposit date:2016-03-05
Release date:2016-07-27
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (5.588 Å)
Cite:Accurate design of megadalton-scale two-component icosahedral protein complexes.
Science, 353, 2016
5K7K
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DESIGN AND OPTIMIZATION OF BIARYL ETHER ARYL SULFONAMIDES AS SELECTIVE INHIBITORS OF NAV1.7: DISCOVERY OF CLINICAL CANDIDATE PF-05089771
Descriptor:Cytochrome P450 2C9, PROTOPORPHYRIN IX CONTAINING FE, 4-[4-chloranyl-2-(1~{H}-pyrazol-4-yl)phenoxy]-3-cyano-~{N}-(1,3-thiazol-2-yl)benzenesulfonamide
Authors:Swain, N., Chrencik, J.
Deposit date:2016-05-26
Release date:2017-06-07
Last modified:2017-09-06
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of Clinical Candidate 4-[2-(5-Amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-1,3-thiazol-4-ylbenzenesulfonamide (PF-05089771): Design and Optimization of Diaryl Ether Aryl Sulfonamides as Selective Inhibitors of NaV1.7.
J. Med. Chem., 60, 2017
3D28
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CRYSTAL STRUCTURE OF HCV NS5B POLYMERASE WITH A NOVEL BENZISOTHIAZOLE INHIBITOR
Descriptor:RNA-directed RNA polymerase, (5S)-1-benzyl-3-(1,1-dioxido-1,2-benzisothiazol-3-yl)-4-hydroxy-5-(1-methylethyl)-1,5-dihydro-2H-pyrrol-2-one
Authors:Han, Q., Showalter, R.E., Zhao, Q., Kissinger, C.R.
Deposit date:2008-05-07
Release date:2009-05-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure-based design, synthesis, and biological evaluation of 1,1-dioxoisothiazole and benzo[b]thiophene-1,1-dioxide derivatives as novel inhibitors of hepatitis C virus NS5B polymerase.
Bioorg.Med.Chem.Lett., 18, 2008
3D5M
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CRYSTAL STRUCTURE OF HCV NS5B POLYMERASE WITH A NOVEL PYRIDAZINONE INHIBITOR
Descriptor:RNA-directed RNA polymerase, N-({3-[(5S)-5-tert-butyl-1-(3-chloro-4-fluorobenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-1,2-benzisothiazol-7-yl}methyl)methanesulfonamide
Authors:Zhao, Q., Showalter, R.E., Han, Q., Kissinger, C.R.
Deposit date:2008-05-16
Release date:2009-05-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure-based design, synthesis, and biological evaluation of 1,1-dioxoisothiazole and benzo[b]thiophene-1,1-dioxide derivatives as novel inhibitors of hepatitis C virus NS5B polymerase.
Bioorg.Med.Chem.Lett., 18, 2008