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:2019-04-24
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
1TZS
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CRYSTAL STRUCTURE OF AN ACTIVATION INTERMEDIATE OF CATHEPSIN E
Descriptor:Cathepsin E, activation peptide from Cathepsin E, 23-mer peptide from PelB-IgG kappa light chain fusion protein
Authors:Ostermann, N., Gerhartz, B., Worpenberg, S., Trappe, J., Eder, J.
Deposit date:2004-07-12
Release date:2005-07-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Crystal structure of an activation intermediate of cathepsin e
J.Mol.Biol., 342, 2004
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
4A92
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FULL-LENGTH HCV NS3-4A PROTEASE-HELICASE IN COMPLEX WITH A MACROCYCLIC PROTEASE INHIBITOR.
Descriptor:SERINE PROTEASE NS3, ZINC ION, (1'R,2R,2'S,6S,24AS)-17-FLUORO-6-(1-METHYL-2-OXOPIPERIDINE-3-CARBOXAMIDO)-19,19-DIOXIDO-5,21,24-TRIOXO-2'-VINYL-1,2,3,5,6,7,8,9,10,11,12,13,14,20,21,23,24,24A-OCTADECAHYDROSPIRO[BENZO[S]PYRROLO[2,1-G][1,2,5,8,18]THIATETRAAZACYCLOICOSINE-22,1'-CYCLOPRO-2-CARBOXYLATEPAN]-2-YL 4-FLUOROISOINDOLINE
Authors:Schiering, N., D'Arcy, A., Simic, O., Eder, J., Raman, P., Svergun, D.I., Bodendorf, U.
Deposit date:2011-11-23
Release date:2011-12-28
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (2.73 Å)
Cite:A Macrocyclic Hcv Ns3/4A Protease Inhibitor Interacts with Protease and Helicase Residues in the Complex with its Full- Length Target.
Proc.Natl.Acad.Sci.USA, 108, 2011
6F7I
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HUMAN MALT1(329-728) IN COMPLEX WITH MLT-747
Descriptor:Mucosa-associated lymphoid tissue lymphoma translocation protein 1, 1-[2-chloranyl-7-[(1~{S})-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-(5-chloranyl-6-pyrrolidin-1-ylcarbonyl-pyridin-3-yl)urea, MAGNESIUM ION, ...
Authors:Renatus, M., Renatus, M.
Deposit date:2017-12-09
Release date:2019-01-02
Last modified:2019-02-27
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:An allosteric MALT1 inhibitor is a molecular corrector rescuing function in an immunodeficient patient.
Nat. Chem. Biol., 15, 2019
6H4A
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HUMAN MALT1(329-728) IN COMPLEX WITH MLT-748
Descriptor:Mucosa-associated lymphoid tissue lymphoma translocation protein 1, 1-[2-chloranyl-7-[(1~{R},2~{R})-1,2-dimethoxypropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloranyl-6-(1,2,3-triazol-2-yl)pyridin-3-yl]urea
Authors:Renatus, M., Renatus, M.
Deposit date:2018-07-20
Release date:2019-02-13
Last modified:2019-02-27
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:An allosteric MALT1 inhibitor is a molecular corrector rescuing function in an immunodeficient patient.
Nat. Chem. Biol., 15, 2019
6R8X
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COAGULATION FACTOR XI CATALYTIC DOMAIN IN COMPLEX WITH FAB-PORTION OF MAA868
Descriptor:Coagulation factor XI, anti-Factor-XI Fab fragment light chain MAA868, anti-Factor-XI Fab fragment heavy chain MAA868
Authors:Schiering, N., Koch, A.
Deposit date:2019-04-02
Release date:2019-04-10
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:MAA868, a novel FXI antibody with a unique binding mode, shows durable effects on markers of anticoagulation in humans.
Blood, 133, 2019
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
2EWY
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CRYSTAL STRUCTURE OF HUMAN BACE2 IN COMPLEX WITH A HYDROXYETHYLENAMINE TRANSITION-STATE INHIBITOR
Descriptor:Beta-secretase 2, N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHYLBENZYL)AMINO]PROPYL}DIBENZO[B,F]OXEPINE-10-CARBOXAMIDE
Authors:Ostermann, N.
Deposit date:2005-11-07
Release date:2006-11-07
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Crystal structure of human BACE2 in complex with a hydroxyethylamine transition state inhibitor
J.Mol.Biol., 355, 2006
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