Author results

1NMK
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THE SANGLIFEHRIN-CYCLOPHILIN INTERACTION: DEGRADATION WORK, SYNTHETIC MACROCYCLIC ANALOGUES, X-RAY CRYSTAL STRUCTURE AND BINDING DATA
Descriptor:Peptidyl-prolyl cis-trans isomerase A, (13E,15E)-(3S,6S,9R,10R,11S,12S,18S,21S)-10,12-DIHYDROXY-3-(3-HYDROXYBEN-ZYL)-18-((E)-3-HYDROXY-1-METHYLPROPENYL)-6-ISOPROPYL-11-METHYL-9-(3-OXO-BUTYL)-19-OXA-1,4,7,25-TETRAAZA-BICYCLO[19.3.1]PENTACOSA-13,15-DIENE-2,5,8,20-TETRAONE
Authors:Kallen, J., Sedrani, R., Wagner, J.
Deposit date:2003-01-10
Release date:2003-04-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Sanglifehrin-Cyclophilin Interaction: Degradation Work, Synthetic Macrocyclic Analogues, X-ray Crystal Structure and Binding Data
J.Am.Chem.Soc., 125, 2003
1YND
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STRUCTURE OF HUMAN CYCLOPHILIN A IN COMPLEX WITH THE NOVEL IMMUNOSUPPRESSANT SANGLIFEHRIN A AT 1.6A RESOLUTION
Descriptor:Peptidyl-prolyl cis-trans isomerase A, SANGLIFEHRIN A
Authors:Kallen, J., Sedrani, R., Zenke, G., Wagner, J.
Deposit date:2005-01-24
Release date:2005-04-05
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structure of human cyclophilin A in complex with the novel immunosuppressant sanglifehrin A at 1.6 A resolution.
J.Biol.Chem., 280, 2005
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
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
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Complement factor B protease domain in complex with the reversible inhibitor NVP-LNP023
To Be Published
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
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:2019-04-24
Method:X-RAY DIFFRACTION (1.7 Å)
Cite: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
To be published
3IW4
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CRYSTAL STRUCTURE OF PKC ALPHA IN COMPLEX WITH NVP-AEB071
Descriptor:Protein kinase C alpha type, 3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-1H-pyrrole-2,5-dione
Authors:Stark, W., Rummel, G., Strauss, A., Cowan-Jacob, S.W.
Deposit date:2009-09-02
Release date:2009-11-03
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Discovery of 3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione (AEB071), a potent and selective inhibitor of protein kinase C isotypes
J.Med.Chem., 52, 2009
5JOG
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CRYSTAL STRUCTURE OF CSN5(2-257) IN COMPLEX WITH CNS5I-3
Descriptor:COP9 signalosome complex subunit 5, ZINC ION, 3-(difluoromethyl)-N-{6-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-yl}-1-(propan-2-yl)-1H-pyrazole-5-carboxamide
Authors:Renatus, M., Wiesmann, C.
Deposit date:2016-05-02
Release date:2016-11-02
Method:X-RAY DIFFRACTION (2.46 Å)
Cite:Targeted inhibition of the COP9 signalosome for treatment of cancer.
Nat Commun, 7, 2016
5JOH
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CRYSTAL STRUCTURE OF CSN5(2-257) IN COMPLEX WITH CNS5I-1B
Descriptor:COP9 signalosome complex subunit 5, ZINC ION, 2'-chloro-6-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-carbonitrile, ...
Authors:Renatus, M., Wiesmann, C.
Deposit date:2016-05-02
Release date:2016-11-02
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Targeted inhibition of the COP9 signalosome for treatment of cancer.
Nat Commun, 7, 2016
4DH0
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X-RAY CRYSTAL STRUCTURE OF 28-O-METHYLRAPAMYCIN COMPLEXED WITH FKBP12: IS THE CYCLOHEXYL MOIETY PART OF THE EFFECTOR DOMAIN OF RAPAMYCIN?
Descriptor:Peptidyl-prolyl cis-trans isomerase FKBP1A, 28-O-Methylrapamycin
Authors:Kallen, J.
Deposit date:2012-01-27
Release date:2012-02-15
Last modified:2018-04-18
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:X-ray Crystal Structure of 28-O-Methylrapamycin complexed with FKBP12: Is the Cyclohexyl Moiety Part of the Effector Domain of Rapamycin?
J.Am.Chem.Soc., 118, 1996
4GJ8
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CRYSTAL STRUCTURE OF RENIN IN COMPLEX WITH PKF909-724 (COMPOUND 3)
Descriptor:Renin, N-ACETYL-D-GLUCOSAMINE, (2S)-1-(pyrrolidin-1-yl)-3-(9H-thioxanthen-9-yl)propan-2-ol, ...
Authors:Ostermann, N., Zink, F., Kroemer, M.
Deposit date:2012-08-09
Release date:2013-02-13
Last modified:2013-04-10
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore.
J.Med.Chem., 56, 2013
4GJ9
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CRYSTAL STRUCTURE OF RENIN IN COMPLEX WITH GP055321 (COMPOUND 4)
Descriptor:Renin, N-ACETYL-D-GLUCOSAMINE, (2R)-1-(3,8-dihydrodibenzo[b,f]pyrrolo[3,4-d]azepin-2(1H)-yl)propan-2-ol
Authors:Ostermann, N., Zink, F., Kroemer, M.
Deposit date:2012-08-09
Release date:2013-02-13
Last modified:2013-04-10
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore.
J.Med.Chem., 56, 2013
4GJA
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CRYSTAL STRUCTURE OF RENIN IN COMPLEX WITH NVP-AYL747 (COMPOUND 5)
Descriptor:Renin, N-ACETYL-D-GLUCOSAMINE, (3S,5R)-N-(2,2-diphenylethyl)-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide, ...
Authors:Ostermann, N., Zink, F., Kroemer, M.
Deposit date:2012-08-09
Release date:2013-02-13
Last modified:2013-04-10
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore.
J.Med.Chem., 56, 2013
4GJB
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CRYSTAL STRUCTURE OF RENIN IN COMPLEX WITH NVP-BBV031 (COMPOUND 6)
Descriptor:Renin, N-ACETYL-D-GLUCOSAMINE, (3S)-N-(9H-xanthen-9-ylmethyl)piperidine-3-carboxamide, ...
Authors:Ostermann, N., Zink, F., Kroemer, M.
Deposit date:2012-08-09
Release date:2013-02-13
Last modified:2013-04-10
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore.
J.Med.Chem., 56, 2013
4GJC
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CRYSTAL STRUCTURE OF RENIN IN COMPLEX WITH NVP-BCH965 (COMPOUND 9)
Descriptor:Renin, N-ACETYL-D-GLUCOSAMINE, (3S,5R)-5-{[(4-methylphenyl)sulfonyl]amino}-N-(9H-xanthen-9-ylmethyl)piperidine-3-carboxamide, ...
Authors:Ostermann, N., Zink, F., Kroemer, M.
Deposit date:2012-08-09
Release date:2013-02-13
Last modified:2013-04-10
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore.
J.Med.Chem., 56, 2013
4GJD
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CRYSTAL STRUCTURE OF RENIN IN COMPLEX WITH NVP-BGQ311 (COMPOUND 12)
Descriptor:Renin, N-ACETYL-D-GLUCOSAMINE, (3S,5R)-N-{[9-(4-methoxybutyl)-9H-xanthen-9-yl]methyl}-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide, ...
Authors:Ostermann, N., Zink, F., Kroemer, M.
Deposit date:2012-08-09
Release date:2013-02-13
Last modified:2013-04-10
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore.
J.Med.Chem., 56, 2013
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