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2V0C
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BU of 2v0c by Molmil
LEUCYL-TRNA SYNTHETASE FROM THERMUS THERMOPHILUS COMPLEXED WITH A SULPHAMOYL ANALOGUE OF LEUCYL-ADENYLATE In the synthetic site and an adduct of AMP with 5-Fluoro-1,3-dihydro-1-hydroxy-2,1-benzoxaborole (AN2690) in the editing site
Descriptor: AMINOACYL-TRNA SYNTHETASE, LEUCINE, SULFATE ION, ...
Authors:Rock, F, Mao, W, Yaremchuk, A, Tukalo, M, Crepin, T, Zhou, H, Zhang, Y, Hernandez, V, Akama, T, Baker, S, Plattner, J, Shapiro, L, Martinis, S.A, Benkovic, S.J, Cusack, S, Alley, M.R.K.
Deposit date:2007-05-14
Release date:2007-07-03
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:An Antifungal Agent Inhibits an Aminoacyl-tRNA Synthetase by Trapping tRNA in the Editing Site.
Science, 316, 2007
2V0G
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BU of 2v0g by Molmil
LEUCYL-TRNA SYNTHETASE FROM THERMUS THERMOPHILUS COMPLEXED WITH A tRNA(leu) transcript with 5-FLUORO-1,3-DIHYDRO-1-HYDROXY-2,1- BENZOXABOROLE (AN2690) forming an adduct to the ribose of adenosine- 76 in the enzyme editing site.
Descriptor: AMINOACYL-TRNA SYNTHETASE, LEUCINE, MERCURY (II) ION, ...
Authors:Rock, F, Mao, W, Yaremchuk, A, Tukalo, M, Crepin, T, Zhou, H, Zhang, Y, Hernandez, V, Akama, T, Baker, S, Plattner, J, Shapiro, L, Martinis, S.A, Benkovic, S.J, Cusack, S, Alley, M.R.K.
Deposit date:2007-05-14
Release date:2007-07-03
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:An Antifungal Agent Inhibits an Aminoacyl-tRNA Synthetase by Trapping tRNA in the Editing Site.
Science, 316, 2007
4L6Q
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BU of 4l6q by Molmil
ROCK2 in complex with benzoxaborole
Descriptor: 6-[4-(aminomethyl)-2-fluorophenoxy]-2,1-benzoxaborol-1(3H)-ol, Rho-associated protein kinase 2
Authors:Rock, F, Jarnagin, K.
Deposit date:2013-06-12
Release date:2013-10-02
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.79 Å)
Cite:Linking phenotype to kinase: identification of a novel benzoxaborole hinge-binding motif for kinase inhibition and development of high-potency rho kinase inhibitors.
J.Pharmacol.Exp.Ther., 347, 2013
6RAV
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BU of 6rav by Molmil
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: 4-[(2~{S},4~{S})-4-ethoxy-1-[(5-methoxy-7-methyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid, Complement factor B, SULFATE ION, ...
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:2024-01-24
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Small-molecule factor B inhibitor for the treatment of complement-mediated diseases.
Proc.Natl.Acad.Sci.USA, 116, 2019
6T8W
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BU of 6t8w by Molmil
Complement factor B in complex with (-)-4-(1-((5,7-Dimethyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic acid
Descriptor: 5,7-dimethyl-4-[[(2~{S})-2-phenylpiperidin-1-yl]methyl]-1~{H}-indole, Complement factor B, SULFATE ION, ...
Authors:Mainolfi, N, Ehara, T, Karki, R.G, Anderson, K, Sweeney, A.M, Wiesmann, C, Adams, C, Mainolfi, N, Liao, S.M, Argikar, U.A, Jendza, K, Zhang, C, Powers, J, Klosowski, D.W, Crowley, M, Kawanami, T, Ding, J, April, M, Forster, C, Wu, M.S, Capparelli, M, Ramqaj, R, Solovay, C, Cumin, F, Smith, T.M, Ferrara, L, Lee, W, Long, D, Prentiss, M, Erkenez, A.D, Yang, L, Fang, L, Sellner, H, Sirockin, F, Valeur, E, Erbel, P, Ramage, P, Gerhartz, B, Schubart, A, Flohr, S, Gradoux, N, Feifel, R, Vogg, B, Wiesmann, C, Maibaum, J, Eder, J, Sedrani, R, Harrison, R.A, Mogi, M, Jaffee, B.D, Adams, C.M.
Deposit date:2019-10-25
Release date:2020-03-04
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Discovery of 4-((2S,4S)-4-Ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases.
J.Med.Chem., 63, 2020
6T8U
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BU of 6t8u by Molmil
Complement factor B in complex with 5-Bromo-3-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-7-methyl-1H-indol-4-amine
Descriptor: 5-bromanyl-3-chloranyl-~{N}-(1~{H}-imidazol-2-yl)-7-methyl-1~{H}-indol-4-amine, Complement factor B, SULFATE ION
Authors:Mainolfi, N, Ehara, T, Karki, R.G, Anderson, K, Mac Sweeney, A, Wiesmann, C, Adams, C, Liao, S.-M, Argikar, U.A, Jendza, K, Zhang, C, Powers, J, Klosowski, D.W, Crowley, M, Kawanami, T, Ding, J, April, M, Forster, C, Serrano-Wu, M, Capparelli, M, Ramqaj, R, Solovay, C, Cumin, F, Smith, T.M, Ferrara, L, Lee, W, Long, D, Prentiss, M, De Erkenez, A, Yang, L, Fang, L, Sellner, H, Sirockin, F, Valeur, E, Erbel, P, Ramage, P, Gerhartz, B, Schubart, A, Flohr, S, Gradoux, N, Feifel, R, Vogg, B, Maibaum, J, Eder, J, Sedrani, R, Harrison, R.A, Mogi, M, Jaffee, B.D, Adams, C.M.
Deposit date:2019-10-25
Release date:2020-03-04
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.84 Å)
Cite:Discovery of 4-((2S,4S)-4-Ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases.
J.Med.Chem., 63, 2020
6T8V
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BU of 6t8v by Molmil
Complement factor B in complex with (S)-5,7-Dimethyl-4-((2-phenylpiperidin-1-yl)methyl)-1H-indole
Descriptor: 4-[(2~{S})-1-[(5,7-dimethyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid, Complement factor B, SULFATE ION, ...
Authors:Mainolfi, N, Ehara, T, Karki, R.G, Anderson, K, Mac Sweeney, A, Wiesmann, C, Adams, C, Mainolfi, N, Liao, S.-M, Argikar, U.A, Jendza, K, Zhang, C, Powers, J, Klosowski, D.W, Crowley, M, Kawanami, T, Ding, J, April, M, Forster, C, Serrano-Wu, M, Capparelli, M, Ramqaj, R, Solovay, C, Cumin, F, Smith, T.M, Ferrara, L, Lee, W, Long, D, Prentiss, M, De Erkenez, A, Yang, L, Fang, L, Sellner, H, Sirockin, F, Valeur, E, Erbel, P, Ramage, P, Gerhartz, B, Schubart, A, Flohr, S, Gradoux, N, Feifel, R, Vogg, B, Wiesmann, C, Maibaum, J, Eder, J, Sedrani, R, Harrison, R.A, Mogi, M, Jaffee, B.D, Adams, C.M.
Deposit date:2019-10-25
Release date:2020-03-04
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Discovery of 4-((2S,4S)-4-Ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases.
J.Med.Chem., 63, 2020
4WX4
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BU of 4wx4 by Molmil
Crystal structure of adenovirus 8 protease in complex with a nitrile inhibitor
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCINE, 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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BU of 4wx6 by Molmil
Crystal structure of human adenovirus 8 protease with an irreversible vinyl sulfone inhibitor
Descriptor: N-[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]-3-methyl-L-valyl-N-[3-(methylsulfonyl)propyl]glycinamide, PVI, Protease
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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BU of 4wx7 by Molmil
Crystal structure of adenovirus 8 protease with a nitrile inhibitor
Descriptor: 3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-N-(2-{[(2Z)-2-iminoethyl]amino}-2-oxoethyl)-4-methoxybenzamide, PVI, Protease
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
6QSX
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BU of 6qsx by Molmil
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, ZINC ION, ...
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
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Small-molecule factor B inhibitor for the treatment of complement-mediated diseases.
Proc.Natl.Acad.Sci.USA, 116, 2019
6QSW
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BU of 6qsw by Molmil
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
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Small-molecule factor B inhibitor for the treatment of complement-mediated diseases.
Proc.Natl.Acad.Sci.USA, 116, 2019
4PIS
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BU of 4pis by Molmil
Crystal structure of human adenovirus 8 protease in complex with a nitrile inhibitor
Descriptor: N~2~-[(2R)-2-(3,5-dichlorophenyl)-2-(dimethylamino)acetyl]-N-({2-[(Z)-iminomethyl]pyrimidin-4-yl}methyl)-L-isoleucinamide, PVI, Protease
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:2023-12-27
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery and structure-based optimization of adenain inhibitors.
Acs Med.Chem.Lett., 5, 2014
4PIE
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BU of 4pie by Molmil
Crystal structure of human adenovirus 2 protease a substrate based nitrile inhibitor
Descriptor: ACETATE ION, N-{(2S)-2-(3-chlorophenyl)-2-[(methylsulfonyl)amino]acetyl}-L-phenylalanyl-N-[(2Z)-2-iminoethyl]glycinamide, Pre-protein VI, ...
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:2023-09-27
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Discovery and structure-based optimization of adenain inhibitors.
Acs Med.Chem.Lett., 5, 2014
4PID
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BU of 4pid by Molmil
Crystal structure of human adenovirus 2 protease with a weak pyrimidine nitrile inhibitor
Descriptor: ACETATE ION, N-benzyl-2-[(Z)-iminomethyl]pyrimidine-5-carboxamide, Pre-protein VI, ...
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:2023-09-27
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Discovery and structure-based optimization of adenain inhibitors.
Acs Med.Chem.Lett., 5, 2014
4PIQ
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BU of 4piq by Molmil
Crystal structure of human adenovirus 8 protease with a nitrile inhibitor
Descriptor: N-[(3,5-dichlorophenyl)acetyl]-L-threonyl-N-[(2Z)-2-iminoethyl]glycinamide, PVI, Protease
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:2023-12-27
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Discovery and structure-based optimization of adenain inhibitors.
Acs Med.Chem.Lett., 5, 2014
4A5S
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BU of 4a5s by Molmil
CRYSTAL STRUCTURE OF HUMAN DPP4 IN COMPLEX WITH A NOVAL HETEROCYCLIC DPP4 INHIBITOR
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-[(3S)-3-AMINOPIPERIDIN-1-YL]-5-BENZYL-4-OXO-3-(QUINOLIN-4-YLMETHYL)-4,5-DIHYDRO-3H-PYRROLO[3,2-D]PYRIMIDINE-7-CARBONITRILE, DIPEPTIDYL PEPTIDASE 4 SOLUBLE FORM, ...
Authors:Ostermann, N, Kroemer, M, Zink, F, Gerhartz, B, Sutton, J.M, Clark, D.E, Dunsdon, S.J, Fenton, G, Fillmore, A, Harris, N.V, Higgs, C, Hurley, C.A, Krintel, S.L, MacKenzie, R.E, Duttaroy, A, Gangl, E, Maniara, W, Sedrani, R, Namoto, K, Sirockin, F, Trappe, J, Hassiepen, U, Baeschlin, D.K.
Deposit date:2011-10-28
Release date:2012-02-08
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Novel Heterocyclic Dpp-4 Inhibitors for the Treatment of Type 2 Diabetes.
Bioorg.Med.Chem.Lett., 22, 2012
1DW5
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BU of 1dw5 by Molmil
NMR STRUCTURE OF OMEGA-CONOTOXIN MVIIA: NO CONSTRAINTS ON DISULPHIDE BRIDGES
Descriptor: OMEGA-CONOTOXIN MVIIA
Authors:Atkinson, R.A, Kieffer, B, Dejaegere, A, Sirockin, F, Lefevre, J.-F.
Deposit date:2000-01-24
Release date:2000-03-01
Last modified:2022-02-16
Method:SOLUTION NMR
Cite:Structural and dynamic characterization of omega-conotoxin MVIIA: the binding loop exhibits slow conformational exchange.
Biochemistry, 39, 2000
1DW4
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BU of 1dw4 by Molmil
NMR STRUCTURE OF OMEGA-CONOTOXIN MVIIA: CONSTRAINTS ON DISULPHIDE BRIDGES
Descriptor: OMEGA-CONOTOXIN MVIIA
Authors:Atkinson, R.A, Kieffer, B, Dejaegere, A, Sirockin, F, Lefevre, J.-F.
Deposit date:2000-01-24
Release date:2000-03-01
Last modified:2022-02-16
Method:SOLUTION NMR
Cite:Structural and dynamic characterization of omega-conotoxin MVIIA: the binding loop exhibits slow conformational exchange.
Biochemistry, 39, 2000
3O0J
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BU of 3o0j by Molmil
PDE4B In complex with ligand an2898
Descriptor: 1,2-ETHANEDIOL, 4-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)oxy]benzene-1,2-dicarbonitrile, MAGNESIUM ION, ...
Authors:Alley, M.R.K, Zhou, Y.
Deposit date:2010-07-19
Release date:2011-08-10
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Boron-based phosphodiesterase inhibitors show novel binding of boron to PDE4 bimetal center.
Febs Lett., 586, 2012
6YEY
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BU of 6yey by Molmil
Xenorhabdus nematophila XptA1 in complex with porcine mucosa heparin
Descriptor: A component of insecticidal toxin complex (Tc)
Authors:Roderer, D, Broecker, F, Sitsel, O, Kaplonek, P, Leidreiter, F, Seeberger, P.H, Raunser, S.
Deposit date:2020-03-25
Release date:2020-07-08
Last modified:2020-07-15
Method:ELECTRON MICROSCOPY (3.7 Å)
Cite:Glycan-dependent cell adhesion mechanism of Tc toxins.
Nat Commun, 11, 2020
6YEW
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BU of 6yew by Molmil
Morganella morganii TcdA4 in complex with porcine mucosa heparin
Descriptor: Insecticidal toxin protein
Authors:Roderer, D, Broecker, F, Sitsel, O, Kaplonek, P, Leidreiter, F, Seeberger, P.H, Raunser, S.
Deposit date:2020-03-25
Release date:2020-07-08
Last modified:2020-07-15
Method:ELECTRON MICROSCOPY (3.2 Å)
Cite:Glycan-dependent cell adhesion mechanism of Tc toxins.
Nat Commun, 11, 2020
4N8E
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BU of 4n8e by Molmil
DPP4 complexed with compound 12a
Descriptor: 1-[cis-4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]piperidin-2-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4, ...
Authors:Ostermann, N, Zink, F, Kroemer, M.
Deposit date:2013-10-17
Release date:2014-02-12
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of C-(1-aryl-cyclohexyl)-methylamines as selective, orally available inhibitors of dipeptidyl peptidase IV.
Bioorg.Med.Chem.Lett., 24, 2014
4N8D
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BU of 4n8d by Molmil
DPP4 complexed with syn-7aa
Descriptor: 1-(cis-1-phenyl-4-{[(2E)-3-phenylprop-2-en-1-yl]oxy}cyclohexyl)methanamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4, ...
Authors:Ostermann, N, Zink, F, Kroemer, M.
Deposit date:2013-10-17
Release date:2014-02-12
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Discovery of C-(1-aryl-cyclohexyl)-methylamines as selective, orally available inhibitors of dipeptidyl peptidase IV.
Bioorg.Med.Chem.Lett., 24, 2014
6IBB
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BU of 6ibb by Molmil
Crystal structure of the rat isoform of the succinate receptor SUCNR1 (GPR91) in complex with a nanobody
Descriptor: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2~{S},5~{R})-hexane-2,5-diol, CHOLESTEROL, ...
Authors:Haffke, M, Jaakola, V.-P.
Deposit date:2018-11-29
Release date:2019-08-14
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Structural basis of species-selective antagonist binding to the succinate receptor.
Nature, 574, 2019

 

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