Author results

2FOM
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DENGUE VIRUS NS2B/NS3 PROTEASE
Descriptor:polyprotein, CHLORIDE ION, GLYCEROL
Authors:Schiering, N., Kroemer, M., Renatus, M., Erbel, P., D'Arcy, A.
Deposit date:2006-01-13
Release date:2006-03-07
Last modified:2018-02-14
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structural basis for the activation of flaviviral NS3 proteases from dengue and West Nile virus.
Nat.Struct.Mol.Biol., 13, 2006
2FP7
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WEST NILE VIRUS NS2B/NS3PROTEASE IN COMPLEX WITH BZ-NLE-LYS-ARG-ARG-H
Descriptor:Genome polyprotein, N-benzoyl-L-norleucyl-L-lysyl-N-[(2S)-5-carbamimidamido-1-hydroxypentan-2-yl]-L-argininamide
Authors:Schiering, N., D'Arcy, A., Erbel, P.
Deposit date:2006-01-16
Release date:2006-03-07
Last modified:2018-02-14
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Structural basis for the activation of flaviviral NS3 proteases from dengue and West Nile virus.
Nat.Struct.Mol.Biol., 13, 2006
3EDG
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CRYSTAL STRUCTURE OF BONE MORPHOGENETIC PROTEIN 1 PROTEASE DOMAIN
Descriptor:Bone morphogenetic protein 1, ACETYL GROUP, ZINC ION
Authors:Mac Sweeney, A.
Deposit date:2008-09-03
Release date:2008-09-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.27 Å)
Cite:Structural basis for the substrate specificity of bone morphogenetic protein 1/tolloid-like metalloproteases
To be Published
3EDH
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CRYSTAL STRUCTURE OF BONE MORPHOGENETIC PROTEIN 1 PROTEASE DOMAIN IN COMPLEX WITH PARTIALLY BOUND DMSO
Descriptor:Bone morphogenetic protein 1, ACETYL GROUP, ZINC ION, ...
Authors:Mac Sweeney, A.
Deposit date:2008-09-03
Release date:2008-09-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Structural basis for the substrate specificity of bone morphogenetic protein 1/tolloid-like metalloproteases
To be Published
3EDI
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CRYSTAL STRUCTURE OF TOLLOID-LIKE PROTEASE 1 (TLL-1) PROTEASE DOMAIN
Descriptor:Tolloid-like protein 1, ACETYL GROUP, ZINC ION, ...
Authors:Mac Sweeney, A.
Deposit date:2008-09-03
Release date:2008-09-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Structural basis for the substrate specificity of bone morphogenetic protein 1/tolloid-like metalloproteases
To be Published
3V4L
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MOUSE MALT1(CASPASE-IG3 DOMAINS) IN COMPLEX WITH A IRREVERSIBLE PEPTIDIC INHIBITOR
Descriptor:Mucosa-associated lymphoid tissue lymphoma translocation protein 1 homolog, MALT1 Inhibitor
Authors:Renatus, M., Wiesmann, C.
Deposit date:2011-12-15
Release date:2012-03-14
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (3.15 Å)
Cite:Structural Determinants of MALT1 Protease Activity.
J.Mol.Biol., 419, 2012
3V4O
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HUMAN MALT1 (CASPASE DOMAIN) IN COMPLEX WITH AN IRREVERSIBLE PEPTIDIC INHIBITOR
Descriptor:Mucosa-associated lymphoid tissue lymphoma translocation protein 1, MALT1 Inhibitor
Authors:Renatus, M., Wiesmann, C.
Deposit date:2011-12-15
Release date:2012-03-14
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural Determinants of MALT1 Protease Activity.
J.Mol.Biol., 419, 2012
3V55
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HUMAN MALT1 (334-719) IN ITS LIGAND FREE FORM
Descriptor:Mucosa-associated lymphoid tissue lymphoma translocation protein 1
Authors:Renatus, M., Wiesmann, C.
Deposit date:2011-12-16
Release date:2012-03-14
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:Structural Determinants of MALT1 Protease Activity.
J.Mol.Biol., 419, 2012
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
5FAH
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KALLIKREIN-7 IN COMPLEX WITH COMPOUND1
Descriptor:Kallikrein-7, ACETATE ION, (2~{S})-~{N}2-[2-(4-methoxyphenyl)ethyl]-~{N}1-(naphthalen-1-ylmethyl)pyrrolidine-1,2-dicarboxamide
Authors:Ostermann, N., Zink, F.
Deposit date:2015-12-11
Release date:2016-10-26
Last modified:2016-11-23
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Small-molecule factor D inhibitors targeting the alternative complement pathway.
Nat.Chem.Biol., 12, 2016
5FBE
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COMPLEMENT FACTOR D IN COMPLEX WITH COMPOUND2
Descriptor:Complement factor D, GLYCEROL, methyl 2-[[[(2~{S})-2-[[3-(trifluoromethyloxy)phenyl]carbamoyl]pyrrolidin-1-yl]carbonylamino]methyl]benzoate
Authors:Ostermann, N., Zink, F.
Deposit date:2015-12-14
Release date:2016-10-26
Last modified:2016-11-23
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Small-molecule factor D inhibitors targeting the alternative complement pathway.
Nat.Chem.Biol., 12, 2016
5FBI
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COMPLEMENT FACTOR D IN COMPLEX WITH COMPOUND 3B
Descriptor:Complement factor D, GLYCEROL, 3-[(2-aminocarbonyl-1~{H}-indol-5-yl)oxymethyl]benzoic acid
Authors:Ostermann, N., Zink, F.
Deposit date:2015-12-14
Release date:2016-10-26
Last modified:2016-11-23
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Small-molecule factor D inhibitors targeting the alternative complement pathway.
Nat.Chem.Biol., 12, 2016
5FCK
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COMPLEMENT FACTOR D IN COMPLEX WITH COMPOUND 5
Descriptor:Complement factor D, 1-[2-[(1~{R},3~{S},5~{R})-3-[[(1~{R})-1-(3-chloranyl-2-fluoranyl-phenyl)ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxidanylidene-ethyl]pyrazolo[3,4-c]pyridine-3-carboxamide, SULFATE ION
Authors:Mac Sweeney, A.
Deposit date:2015-12-15
Release date:2016-10-26
Last modified:2016-11-23
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Small-molecule factor D inhibitors targeting the alternative complement pathway.
Nat.Chem.Biol., 12, 2016
5FCR
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MOUSE COMPLEMENT FACTOR D
Descriptor:Complement factor D, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCEROL, ...
Authors:Mac Sweeney, A.
Deposit date:2015-12-15
Release date:2016-10-26
Last modified:2016-11-23
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Small-molecule factor D inhibitors targeting the alternative complement pathway.
Nat.Chem.Biol., 12, 2016
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
5MT0
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COMPLEMENT FACTOR D IN COMPLEX WITH A REVERSIBLE INDOLE CARBOXYLIC ACID BASED INHIBITOR
Descriptor:Complement factor D, 5-fluoranyl-3-[[(1~{S},2~{S})-2-phenylcyclopropyl]carbonylamino]-1~{H}-indole-2-carboxylic acid, SULFATE ION
Authors:Mac Sweeney, A., Ostermann, N.
Deposit date:2017-01-06
Release date:2017-02-15
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (1.29 Å)
Cite:Structure-Based Library Design and Fragment Screening for the Identification of Reversible Complement Factor D Protease Inhibitors.
J. Med. Chem., 60, 2017
5MT4
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COMPLEMENT FACTOR D IN COMPLEX WITH A REVERSIBLE BENZOIC ACID BASED INHIBITOR
Descriptor:Complement factor D, 2-[(phenylmethyl)carbamoylamino]benzoic acid
Authors:Mac Sweeney, A., Ostermann, N.
Deposit date:2017-01-06
Release date:2017-02-15
Last modified:2017-03-22
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structure-Based Library Design and Fragment Screening for the Identification of Reversible Complement Factor D Protease Inhibitors.
J. Med. Chem., 60, 2017
5NAT
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COMPLEMENT FACTOR D IN COMPLEX WITH THE INHIBITOR (S)-PYRROLIDINE-1,2-DICARBOXYLIC ACID 1-[(1-METHYL-1H-INDOL-3-YL)-AMIDE] 2-[(3-TRIFLUOROMETHOXY-PHENYL)-AMIDE]
Descriptor:Complement factor D, GLYCEROL, (2~{S})-~{N}1-(1-methylindol-3-yl)-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide
Authors:Mac Sweeney, A., Ostermann, N.
Deposit date:2017-02-28
Release date:2018-03-21
Method:X-RAY DIFFRACTION (1.17 Å)
Cite:Structure-based library design and fragment screening for the identification of reversible small Complement Factor D protease inhibitors
To Be Published
6FTY
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COMPLEMENT FACTOR D COMPLEXED WITH COMPOUND 5
Descriptor:Complement factor D, 4-[[(5~{S},7~{R})-3-azanyl-1-adamantyl]carbonylamino]-1~{H}-indole-2-carboxamide, GLYCEROL
Authors:Ostermann, N.
Deposit date:2018-02-26
Release date:2018-06-06
Method:X-RAY DIFFRACTION (1.67 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
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