Author results

6USY
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COAGULATION FACTOR XI CATALYTIC DOMAIN (C123S) IN COMPLEX WITH NVP-XIV936
Descriptor:Coagulation factor XIa light chain, 1-[(2S)-2-{3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-(propan-2-yl)phenyl}-2-hydroxyethyl]-1H-indole-7-carboxylic acid
Authors:Weihofen, W.A., Clark, K., Nunes, S.
Deposit date:2019-10-28
Release date:2020-07-01
Method:X-RAY DIFFRACTION (1.26 Å)
Cite:Structure-based design and pre-clinical characterization of selective and orally bioavailable Factor XIa inhibitors: Demonstrating the power of an integrated S1 protease family approach.
J.Med.Chem., 2020
6FUG
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COMPLEMENT FACTOR D IN COMPLEX WITH THE INHIBITOR 3-((3-((3-(AMINOMETHYL)PHENYL)AMINO)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YL)AMINO)PHENOL
Descriptor:Complement factor D, 3-[[3-[[3-(aminomethyl)phenyl]amino]-1~{H}-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol
Authors:Mac Sweeney, A., Ostermann, N., Vulpetti, A., Maibaum, J., Erbel, P., Lorthiois, E., Yoon, T., Randl, S., Ruedisser, S.
Deposit date:2018-02-27
Release date:2018-06-06
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Discovery and Design of First Benzylamine-Based Ligands Binding to an Unlocked Conformation of the Complement Factor D.
ACS Med Chem Lett, 9, 2018
6FUH
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COMPLEMENT FACTOR D IN COMPLEX WITH THE INHIBITOR (4-((3-(AMINOMETHYL)PHENYL)AMINO)QUINAZOLIN-2-YL)-L-VALINE
Descriptor:Complement factor D, (2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]-3-methyl-butanoic acid
Authors:Mac Sweeney, A., Ostermann, N., Vulpetti, A., Maibaum, J., Erbel, P., Lorthiois, E., Yoon, T., Randl, S., Ruedisser, S.
Deposit date:2018-02-27
Release date:2018-06-06
Method:X-RAY DIFFRACTION (1.37 Å)
Cite:Discovery and Design of First Benzylamine-Based Ligands Binding to an Unlocked Conformation of the Complement Factor D.
ACS Med Chem Lett, 9, 2018
6FUI
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COMPLEMENT FACTOR D IN COMPLEX WITH THE INHIBITOR 3-((3-((3-(AMINOMETHYL)PHENYL)AMINO)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YL)AMINO)PHENOL
Descriptor:Complement factor D, (1~{R},2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid
Authors:Mac Sweeney, A., Ostermann, N., Vulpetti, A., Maibaum, J., Erbel, P., Lorthiois, E., Yoon, T., Randl, S., Ruedisser, S.
Deposit date:2018-02-27
Release date:2018-06-06
Method:X-RAY DIFFRACTION (1.38 Å)
Cite:Discovery and Design of First Benzylamine-Based Ligands Binding to an Unlocked Conformation of the Complement Factor D.
ACS Med Chem Lett, 9, 2018
6FUJ
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COMPLEMENT FACTOR D IN COMPLEX WITH THE INHIBITOR N-(3'-(AMINOMETHYL)-[1,1'-BIPHENYL]-3-YL)-3-METHYLBUTANAMIDE
Descriptor:Complement factor D, ~{N}-[3-[3-(aminomethyl)phenyl]phenyl]-3-methyl-butanamide
Authors:Mac Sweeney, A., Ostermann, N., Vulpetti, A., Maibaum, J., Erbel, P., Lorthiois, E., Yoon, T., Randl, S., Ruedisser, S.
Deposit date:2018-02-27
Release date:2018-06-06
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Discovery and Design of First Benzylamine-Based Ligands Binding to an Unlocked Conformation of the Complement Factor D.
ACS Med Chem Lett, 9, 2018
6T7P
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HUMAN PLASMAKALLIKREIN PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE DIRECTED INHIBITOR
Descriptor:Plasma kallikrein, GLUTATHIONE, DIMETHYL SULFOXIDE, ...
Authors:Renatus, M.
Deposit date:2019-10-22
Release date:2020-07-08
Method:X-RAY DIFFRACTION (1.416 Å)
Cite:Structure-based design and pre-clinical characterization of selective and orally bioavailable Factor XIa inhibitors: Demonstrating the power of an integrated S1 protease family approach.
J.Med.Chem., 2020
6TS4
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COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR
Descriptor:Coagulation factor XI, SULFATE ION, DIMETHYL SULFOXIDE, ...
Authors:Renatus, M., Schiering, N.
Deposit date:2019-12-19
Release date:2020-07-08
Method:X-RAY DIFFRACTION (1.17 Å)
Cite:Structure-based design and pre-clinical characterization of selective and orally bioavailable Factor XIa inhibitors: Demonstrating the power of an integrated S1 protease family approach.
J.Med.Chem., 2020
6TS5
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COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR
Descriptor:Coagulation factor XI, 2-[2-[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-propan-2-yl-phenyl]ethoxy]-3-methoxy-benzoic acid, SULFATE ION, ...
Authors:Renatus, M., Schiering, N.
Deposit date:2019-12-20
Release date:2020-07-08
Method:X-RAY DIFFRACTION (1.29 Å)
Cite:Structure-based design and pre-clinical characterization of selective and orally bioavailable Factor XIa inhibitors: Demonstrating the power of an integrated S1 protease family approach.
J.Med.Chem., 2020
6TS6
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COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR
Descriptor:Coagulation factor XI, SULFATE ION, DIMETHYL SULFOXIDE, ...
Authors:Renatus, M., Schiering, N.
Deposit date:2019-12-20
Release date:2020-07-08
Method:X-RAY DIFFRACTION (1.33 Å)
Cite:Structure-based design and pre-clinical characterization of selective and orally bioavailable Factor XIa inhibitors: Demonstrating the power of an integrated S1 protease family approach.
J.Med.Chem., 2020
6TS7
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COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR
Descriptor:Coagulation factor XI, 2-[2-[[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]methoxy]phenyl]ethanoic acid
Authors:Renatus, M., Schiering, N.
Deposit date:2019-12-20
Release date:2020-07-08
Method:X-RAY DIFFRACTION (2.63 Å)
Cite:Structure-based design and pre-clinical characterization of selective and orally bioavailable Factor XIa inhibitors: Demonstrating the power of an integrated S1 protease family approach.
J.Med.Chem., 2020
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
5M5Q
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COPS5(2-257) IN COMPLEX WITH A AZAINDOLE (COMPOUND 4)
Descriptor:COP9 signalosome complex subunit 5, ZINC ION, 1-[(3~{R})-3-(1~{H}-benzimidazol-2-yl)morpholin-4-yl]-3-[2-(4-methyl-2-phenyl-phenyl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]propan-1-one, ...
Authors:Renatus, M., Altmann, E.
Deposit date:2016-10-22
Release date:2017-01-11
Last modified:2017-01-25
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Azaindoles as Zinc-Binding Small-Molecule Inhibitors of the JAMM Protease CSN5.
Angew. Chem. Int. Ed. Engl., 56, 2017