Author results

6RAV
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COMPLEMENT FACTOR B PROTEASE DOMAIN IN COMPLEX WITH THE REVERSIBLE INHIBITOR 4-((2S,4S)-4-ETHOXY-1-((5-METHOXY-7-METHYL-1H-INDOL-4-YL)METHYL)PIPERIDIN-2-YL)BENZOIC ACID
Descriptor:Complement factor B, SULFATE ION, 4-[(2~{S},4~{S})-4-ethoxy-1-[(5-methoxy-7-methyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid, ...
Authors:Adams, C.M., Sellner, H., Ehara, T., Mac Sweeney, A., Crowley, M., Anderson, K., Karki, R., Mainolfi, N., Valeur, E., Sirockin, F., Gerhartz, B., Erbel, P., Hughes, N., Smith, T.M., Cumin, F., Argikar, U., Mogi, M., Sedrani, R., Wiesmann, C., Jaffee, B., Maibaum, J., Flohr, S., Harrison, R., Eder, J.
Deposit date:2019-04-08
Release date:2019-04-17
Last modified:2019-10-30
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Small-molecule factor B inhibitor for the treatment of complement-mediated diseases.
Proc.Natl.Acad.Sci.USA, 116, 2019
6T8U
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COMPLEMENT FACTOR B IN COMPLEX WITH 5-BROMO-3-CHLORO-N-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-7-METHYL-1H-INDOL-4-AMINE
Descriptor:Complement factor B, 5-bromanyl-3-chloranyl-~{N}-(1~{H}-imidazol-2-yl)-7-methyl-1~{H}-indol-4-amine, SULFATE ION
Authors:Mainolfi, N., Ehara, T., Karki, R.G., Anderson, K., Mac Sweeney, A., Wiesmann, C., Adams, C., Liao, S.-M., Argikar, U.A., Jendza, K., Zhang, C., Powers, J., Klosowski, D.W., Crowley, M., Kawanami, T., Ding, J., April, M., Forster, C., Serrano-Wu, M., Capparelli, M., Ramqaj, R., Solovay, C., Cumin, F., Smith, T.M., Ferrara, L., Lee, W., Long, D., Prentiss, M., De Erkenez, A., Yang, L., Fang, L., Sellner, H., Sirockin, F., Valeur, E., Erbel, P., Ramage, P., Gerhartz, B., Schubart, A., Flohr, S., Gradoux, N., Feifel, R., Vogg, B., Maibaum, J., Eder, J., Sedrani, R., Harrison, R.A., Mogi, M., Jaffee, B.D., Adams, C.M.
Deposit date:2019-10-25
Release date:2020-03-04
Method:X-RAY DIFFRACTION (2.84 Å)
Cite:Discovery of 4-((2S,4S)-4-Ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases.
J.Med.Chem., 2020
6T8V
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COMPLEMENT FACTOR B IN COMPLEX WITH (S)-5,7-DIMETHYL-4-((2-PHENYLPIPERIDIN-1-YL)METHYL)-1H-INDOLE
Descriptor:Complement factor B, SULFATE ION, 4-[(2~{S})-1-[(5,7-dimethyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid, ...
Authors:Mainolfi, N., Ehara, T., Karki, R.G., Anderson, K., Mac Sweeney, A., Wiesmann, C., Adams, C., Mainolfi, N., Liao, S.-M., Argikar, U.A., Jendza, K., Zhang, C., Powers, J., Klosowski, D.W., Crowley, M., Kawanami, T., Ding, J., April, M., Forster, C., Serrano-Wu, M., Capparelli, M., Ramqaj, R., Solovay, C., Cumin, F., Smith, T.M., Ferrara, L., Lee, W., Long, D., Prentiss, M., De Erkenez, A., Yang, L., Fang, L., Sellner, H., Sirockin, F., Valeur, E., Erbel, P., Ramage, P., Gerhartz, B., Schubart, A., Flohr, S., Gradoux, N., Feifel, R., Vogg, B., Wiesmann, C., Maibaum, J., Eder, J., Sedrani, R., Harrison, R.A., Mogi, M., Jaffee, B.D., Adams, C.M.
Deposit date:2019-10-25
Release date:2020-03-04
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Discovery of 4-((2S,4S)-4-Ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases.
J.Med.Chem., 2020
6T8W
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COMPLEMENT FACTOR B IN COMPLEX WITH (-)-4-(1-((5,7-DIMETHYL-1H-INDOL-4-YL)METHYL)PIPERIDIN-2-YL)BENZOIC ACID
Descriptor:Complement factor B, SULFATE ION, 5,7-dimethyl-4-[[(2~{S})-2-phenylpiperidin-1-yl]methyl]-1~{H}-indole, ...
Authors:Mainolfi, N., Ehara, T., Karki, R.G., Anderson, K., Sweeney, A.M., Wiesmann, C., Adams, C., Mainolfi, N., Liao, S.M., Argikar, U.A., Jendza, K., Zhang, C., Powers, J., Klosowski, D.W., Crowley, M., Kawanami, T., Ding, J., April, M., Forster, C., Wu, M.S., Capparelli, M., Ramqaj, R., Solovay, C., Cumin, F., Smith, T.M., Ferrara, L., Lee, W., Long, D., Prentiss, M., Erkenez, A.D., Yang, L., Fang, L., Sellner, H., Sirockin, F., Valeur, E., Erbel, P., Ramage, P., Gerhartz, B., Schubart, A., Flohr, S., Gradoux, N., Feifel, R., Vogg, B., Wiesmann, C., Maibaum, J., Eder, J., Sedrani, R., Harrison, R.A., Mogi, M., Jaffee, B.D., Adams, C.M.
Deposit date:2019-10-25
Release date:2020-03-04
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Discovery of 4-((2S,4S)-4-Ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases.
J.Med.Chem., 2020
6QSW
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COMPLEMENT FACTOR B PROTEASE DOMAIN IN COMPLEX WITH THE REVERSIBLE INHIBITOR N-(2-BROMO-4-METHYLNAPHTHALEN-1-YL)-4,5-DIHYDRO-1H-IMIDAZOL-2-AMINE.
Descriptor:Complement factor B, SULFATE ION, ~{N}-(2-bromanyl-4-methyl-naphthalen-1-yl)-4,5-dihydro-1~{H}-imidazol-2-amine
Authors:Adams, C.M., Sellner, H., Ehara, T., Mac Sweeney, A., Crowley, M., Anderson, K., Karki, R., Mainolfi, N., Valeur, E., Sirockin, F., Gerhartz, B., Erbel, P., Hughes, N., Smith, T.M., Cumin, F., Argikar, U., Mogi, M., Sedrani, R., Wiesmann, C., Jaffee, B., Maibaum, J., Flohr, S., Harrison, R., Eder, J.
Deposit date:2019-02-22
Release date:2019-03-27
Last modified:2019-11-20
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Complement factor B protease domain in complex with the reversible inhibitor PKF
To Be Published
6QSX
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COMPLEMENT FACTOR B PROTEASE DOMAIN IN COMPLEX WITH THE REVERSIBLE INHIBITOR ((2S,4S)-1-((5,7-DIMETHYL-1H-INDOL-4-YL)METHYL)-4-METHOXYPIPERIDIN-2-YL)METHANOL.
Descriptor:Complement factor B, SULFATE ION, [(2~{S},4~{S})-1-[(5,7-dimethyl-1~{H}-indol-4-yl)methyl]-4-methoxy-piperidin-2-yl]methanol, ...
Authors:Adams, C.M., Sellner, H., Ehara, T., Mac Sweeney, A., Crowley, M., Anderson, K., Karki, R., Mainolfi, N., Valeur, E., Sirockin, F., Gerhartz, B., Erbel, P., Hughes, N., Smith, T.M., Cumin, F., Argikar, U., Mogi, M., Sedrani, R., Wiesmann, C., Jaffee, B., Maibaum, J., Flohr, S., Harrison, R., Eder, J.
Deposit date:2019-02-22
Release date:2019-03-27
Last modified:2019-10-09
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Small-molecule factor B inhibitor for the treatment of complement-mediated diseases.
Proc.Natl.Acad.Sci.USA, 116, 2019
4A5S
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CRYSTAL STRUCTURE OF HUMAN DPP4 IN COMPLEX WITH A NOVAL HETEROCYCLIC DPP4 INHIBITOR
Descriptor:DIPEPTIDYL PEPTIDASE 4 SOLUBLE FORM, 6-[(3S)-3-AMINOPIPERIDIN-1-YL]-5-BENZYL-4-OXO-3-(QUINOLIN-4-YLMETHYL)-4,5-DIHYDRO-3H-PYRROLO[3,2-D]PYRIMIDINE-7-CARBONITRILE, N-ACETYL-D-GLUCOSAMINE, ...
Authors:Ostermann, N., Kroemer, M., Zink, F., Gerhartz, B., Sutton, J.M., Clark, D.E., Dunsdon, S.J., Fenton, G., Fillmore, A., Harris, N.V., Higgs, C., Hurley, C.A., Krintel, S.L., MacKenzie, R.E., Duttaroy, A., Gangl, E., Maniara, W., Sedrani, R., Namoto, K., Sirockin, F., Trappe, J., Hassiepen, U., Baeschlin, D.K.
Deposit date:2011-10-28
Release date:2012-02-08
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Novel Heterocyclic Dpp-4 Inhibitors for the Treatment of Type 2 Diabetes.
Bioorg.Med.Chem.Lett., 22, 2012
1DW4
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NMR STRUCTURE OF OMEGA-CONOTOXIN MVIIA: CONSTRAINTS ON DISULPHIDE BRIDGES
Descriptor:OMEGA-CONOTOXIN MVIIA
Authors:Atkinson, R.A., Kieffer, B., Dejaegere, A., Sirockin, F., Lefevre, J.-F.
Deposit date:2000-01-24
Release date:2000-03-01
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:Structural and dynamic characterization of omega-conotoxin MVIIA: the binding loop exhibits slow conformational exchange.
Biochemistry, 39, 2000
1DW5
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NMR STRUCTURE OF OMEGA-CONOTOXIN MVIIA: NO CONSTRAINTS ON DISULPHIDE BRIDGES
Descriptor:OMEGA-CONOTOXIN MVIIA
Authors:Atkinson, R.A., Kieffer, B., Dejaegere, A., Sirockin, F., Lefevre, J.-F.
Deposit date:2000-01-24
Release date:2000-03-01
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:Structural and dynamic characterization of omega-conotoxin MVIIA: the binding loop exhibits slow conformational exchange.
Biochemistry, 39, 2000
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
4N8D
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DPP4 COMPLEXED WITH SYN-7AA
Descriptor:Dipeptidyl peptidase 4, N-ACETYL-D-GLUCOSAMINE, ALPHA-D-MANNOSE, ...
Authors:Ostermann, N., Zink, F., Kroemer, M.
Deposit date:2013-10-17
Release date:2014-02-12
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Discovery of C-(1-aryl-cyclohexyl)-methylamines as selective, orally available inhibitors of dipeptidyl peptidase IV.
Bioorg.Med.Chem.Lett., 24, 2014
4N8E
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DPP4 COMPLEXED WITH COMPOUND 12A
Descriptor:Dipeptidyl peptidase 4, N-ACETYL-D-GLUCOSAMINE, ALPHA-D-MANNOSE, ...
Authors:Ostermann, N., Zink, F., Kroemer, M.
Deposit date:2013-10-17
Release date:2014-02-12
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of C-(1-aryl-cyclohexyl)-methylamines as selective, orally available inhibitors of dipeptidyl peptidase IV.
Bioorg.Med.Chem.Lett., 24, 2014
6FFN
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STRUCTURE-BASED DESIGN AND SYNTHESIS OF MACROCYCLIC HUMAN RHINOVIRUS 3C PROTEASE INHIBITORS
Descriptor:3C protease, ~{N}-[(5~{S},8~{S},11~{S},15~{R})-8-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-2,7,10,14-tetrakis(oxidanylidene)-1,6,9,13-tetrazabicyclo[13.3.0]octadecan-11-yl]-5-methyl-1,2-oxazole-3-carboxamide, SULFATE ION, ...
Authors:Wiesmann, C., Farady, C.
Deposit date:2018-01-08
Release date:2018-02-21
Last modified:2018-03-14
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structure-based design and synthesis of macrocyclic human rhinovirus 3C protease inhibitors.
Bioorg. Med. Chem. Lett., 28, 2018
6FFS
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STRUCTURE-BASED DESIGN AND SYNTHESIS OF MACROCYCLIC HUMAN RHINOVIRUS 3C PROTEASE INHIBITORS
Descriptor:3C Protease, ~{N}-[(2~{S},5~{S},14~{S})-2-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-9-methyl-3,8,15-tris(oxidanylidene)-1,4,9-triazacyclopentadec-14-yl]-5-methyl-1,2-oxazole-3-carboxamide, SULFATE ION
Authors:Wiesmann, C., Farady, C.
Deposit date:2018-01-09
Release date:2018-02-21
Last modified:2018-03-14
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Structure-based design and synthesis of macrocyclic human rhinovirus 3C protease inhibitors.
Bioorg. Med. Chem. Lett., 28, 2018
6IBB
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CRYSTAL STRUCTURE OF THE RAT ISOFORM OF THE SUCCINATE RECEPTOR SUCNR1 (GPR91) IN COMPLEX WITH A NANOBODY
Descriptor:Succinate receptor 1, Nanobody6, (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, ...
Authors:Haffke, M., Jaakola, V.-P.
Deposit date:2018-11-29
Release date:2019-08-14
Last modified:2019-11-06
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Structural basis of species-selective antagonist binding to the succinate receptor.
Nature, 574, 2019
6RNK
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CRYSTAL STRUCTURE OF A HUMANIZED (K18E, K269N) RAT SUCCINATE RECEPTOR SUCNR1 (GPR91) IN COMPLEX WITH A NANOBODY AND ANTAGONIST NF-56-EJ40.
Descriptor:Succinate receptor 1, Nanobody6, 2-[2-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]carbonylamino]phenyl]ethanoic acid, ...
Authors:Haffke, M., Jaakola, V.-P.
Deposit date:2019-05-08
Release date:2019-08-14
Last modified:2019-11-06
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Structural basis of species-selective antagonist binding to the succinate receptor.
Nature, 574, 2019