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6G3R
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STRUCTURE OF TELLURIUM-CENTRED ANDERSON-EVANS POLYOXOTUNGSTATE (TEW) BOUND TO THE NUCLEOTIDE BINDING DOMAIN OF HSP70. STRUCTURE ONE OF TWO TEW-HSP70 STRUCTURES DEPOSITED.
Descriptor:Heat shock 70 kDa protein 1A, ADENOSINE-5'-DIPHOSPHATE, 6-tungstotellurate(VI), ...
Authors:Mac Sweeney, A., Chambovey, A., Wicki, M., Mueller, M., Artico, N., Lange, R., Bijelic, A., Breibeck, J., Rompel, A.
Deposit date:2018-03-26
Release date:2018-10-17
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:The crystallization additive hexatungstotellurate promotes the crystallization of the HSP70 nucleotide binding domain into two different crystal forms.
PLoS ONE, 13, 2018
6G3S
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STRUCTURE OF TELLURIUM-CENTRED ANDERSON-EVANS POLYOXOTUNGSTATE (TEW) BOUND TO THE NUCLEOTIDE BINDING DOMAIN OF HSP70. SECOND STRUCTURE OF TWO TEW-HSP70 STRUCTURES DEPOSITED.
Descriptor:Heat shock 70 kDa protein 1A, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
Authors:Mac Sweeney, A., Chambovey, A., Wicki, M., Mueller, M., Artico, N., Lange, R., Bijelic, A., Breibeck, J., Rompel, A.
Deposit date:2018-03-26
Release date:2018-10-17
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:The crystallization additive hexatungstotellurate promotes the crystallization of the HSP70 nucleotide binding domain into two different crystal forms.
PLoS ONE, 13, 2018
1Q0H
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CRYSTAL STRUCTURE OF SELENOMETHIONINE-LABELLED DXR IN COMPLEX WITH FOSMIDOMYCIN
Descriptor:1-deoxy-D-xylulose 5-phosphate reductoisomerase, 3-[FORMYL(HYDROXY)AMINO]PROPYLPHOSPHONIC ACID, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Mac Sweeney, A., Lange, R., D'Arcy, A., Douangamath, A., Surivet, J.-P., Oefner, C.
Deposit date:2003-07-16
Release date:2004-07-20
Last modified:2018-10-03
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:The crystal structure of E.coli 1-deoxy-D-xylulose-5-phosphate reductoisomerase in a ternary complex with the antimalarial compound fosmidomycin and NADPH reveals a tight-binding closed enzyme conformation.
J.Mol.Biol., 345, 2005
1Q0L
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CRYSTAL STRUCTURE OF DXR IN COMPLEX WITH FOSMIDOMYCIN
Descriptor:1-deoxy-D-xylulose 5-phosphate reductoisomerase, 3-[FORMYL(HYDROXY)AMINO]PROPYLPHOSPHONIC ACID, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Mac Sweeney, A., Lange, R., D'Arcy, A., Douangamath, A., Surivet, J.-P., Oefner, C.
Deposit date:2003-07-16
Release date:2004-07-20
Last modified:2018-10-03
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:The crystal structure of E.coli 1-deoxy-D-xylulose-5-phosphate reductoisomerase in a ternary complex with the antimalarial compound fosmidomycin and NADPH reveals a tight-binding closed enzyme conformation.
J.Mol.Biol., 345, 2005
1Q0Q
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CRYSTAL STRUCTURE OF DXR IN COMPLEX WITH THE SUBSTRATE 1-DEOXY-D-XYLULOSE-5-PHOSPHATE
Descriptor:1-deoxy-D-xylulose 5-phosphate reductoisomerase, 1-DEOXY-D-XYLULOSE-5-PHOSPHATE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Mac Sweeney, A., Lange, R., D'Arcy, A., Douangamath, A., Surivet, J.-P., Oefner, C.
Deposit date:2003-07-17
Release date:2004-07-20
Last modified:2018-10-03
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:The crystal structure of E.coli 1-deoxy-D-xylulose-5-phosphate reductoisomerase in a ternary complex with the antimalarial compound fosmidomycin and NADPH reveals a tight-binding closed enzyme conformation.
J.Mol.Biol., 345, 2005
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
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
1DLK
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CRYSTAL STRUCTURE ANALYSIS OF DELTA-CHYMOTRYPSIN BOUND TO A PEPTIDYL CHLOROMETHYL KETONE INHIBITOR
Descriptor:Thrombin light chain, Thrombin heavy chain, peptidic inhibitor, ...
Authors:Mac Sweeney, A., Birrane, G., Walsh, M.A., O'Connell, T., Malthouse, J.P.G.
Deposit date:1999-12-10
Release date:2000-05-03
Last modified:2018-09-12
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Crystal structure of delta-chymotrypsin bound to a peptidyl chloromethyl ketone inhibitor.
Acta Crystallogr.,Sect.D, 56, 2000
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
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
5NAR
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COMPLEMENT FACTOR D IN COMPLEX WITH THE INHIBITOR (S)-PYRROLIDINE-1,2-DICARBOXYLIC ACID 1-[(1-CARBAMOYL-1H-INDOL-3-YL)-AMIDE] 2-[(3-TRIFLUOROMETHOXY-PHENYL)-AMIDE]
Descriptor:Complement factor D, SULFATE ION, (2~{S})-~{N}1-(1-aminocarbonylindol-3-yl)-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide
Authors:Mac Sweeney, A., Ostermann, N.
Deposit date:2017-02-28
Release date:2017-06-28
Last modified:2017-07-26
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo.
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
5NAW
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COMPLEMENT FACTOR D IN COMPLEX WITH THE INHIBITOR (1R,3S,5R)-2-AZA-BICYCLO[3.1.0]HEXANE-2,3-DICARBOXYLIC ACID 2-[(1-CARBAMOYL-1H-INDOL-3-YL)-AMIDE] 3-[(3-TRIFLUOROMETHOXY-PHENYL)-AMIDE]
Descriptor:Complement factor D, (1~{R},3~{S},5~{R})-~{N}2-(1-aminocarbonylindol-3-yl)-~{N}3-[3-(trifluoromethyloxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
Authors:Mac Sweeney, A., Ostermann, N.
Deposit date:2017-02-28
Release date:2017-06-28
Last modified:2017-07-26
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo.
J. Med. Chem., 60, 2017
5NB6
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COMPLEMENT FACTOR D IN COMPLEX WITH THE INHIBITOR (2S,4S)-4-AMINO-PYRROLIDINE-1,2-DICARBOXYLIC ACID 1-[(1-CARBAMOYL-1H-INDOL-3-YL)-AMIDE] 2-[(3-TRIFLUOROMETHOXY-PHENYL)-AMIDE]
Descriptor:Complement factor D, (2~{S},4~{S})-~{N}1-(1-aminocarbonylindol-3-yl)-4-azanyl-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide
Authors:Mac Sweeney, A., Ostermann, N.
Deposit date:2017-03-01
Release date:2017-06-28
Last modified:2017-07-26
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo.
J. Med. Chem., 60, 2017
5NB7
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COMPLEMENT FACTOR D
Descriptor:Complement factor D, DIMETHYL SULFOXIDE, 1-[2-[(1~{R},3~{S},5~{R})-3-[(6-bromanylpyridin-2-yl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxidanylidene-ethyl]indazole-3-carboxamide
Authors:Mac Sweeney, A., Ostermann, N.
Deposit date:2017-03-01
Release date:2017-06-28
Last modified:2017-07-26
Method:X-RAY DIFFRACTION (1.33 Å)
Cite:Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo.
J. Med. Chem., 60, 2017
5NBA
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COMPLEMENT FACTOR D IN COMPLEX WITH THE INHIBITOR (2S,4R)-4-FLUORO-PYRROLIDINE-1,2-DICARBOXYLIC ACID 1-[(1-CARBAMOYL-1H-INDOL-3-YL)-AMIDE] 2-[(3-TRIFLUOROMETHOXY-PHENYL)-AMIDE]
Descriptor:Complement factor D, (2~{S},4~{R})-~{N}1-(1-aminocarbonylindol-3-yl)-4-fluoranyl-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide
Authors:Mac Sweeney, A., Ostermann, N.
Deposit date:2017-03-01
Release date:2017-06-28
Last modified:2017-07-26
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo.
J. Med. Chem., 60, 2017
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
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