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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
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
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
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
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
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