4A5S
 
 | | 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
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6QSW
 | | 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
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5CS2
 | | Crystal structure of Plasmodium falciparum diadenosine triphosphate hydrolase in complex with Cyclomarin A | | Descriptor: | CHLORIDE ION, Cyclomarin A, Histidine triad protein | | Authors: | Ostermann, N, Schmitt, E, Gerhartz, B, Hinniger, A, Delmas, C. | | Deposit date: | 2015-07-23 | | Release date: | 2015-10-28 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Gift from Nature: Cyclomarin A Kills Mycobacteria and Malaria Parasites by Distinct Modes of Action.
Chembiochem, 16, 2015
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6RAV
 | | 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
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1TZS
 | | Crystal Structure of an activation intermediate of Cathepsin E | | Descriptor: | 23-mer peptide from PelB-IgG kappa light chain fusion protein, Cathepsin E, activation peptide from Cathepsin E | | Authors: | Ostermann, N, Gerhartz, B, Worpenberg, S, Trappe, J, Eder, J. | | Deposit date: | 2004-07-12 | | Release date: | 2005-07-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Crystal structure of an activation intermediate of cathepsin e
J.Mol.Biol., 342, 2004
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6QSX
 | | 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
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6T8W
 | | 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
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6T8U
 | | 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
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6T8V
 | | 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
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2HD5
 | | USP2 in complex with ubiquitin | | Descriptor: | Polyubiquitin, Ubiquitin carboxyl-terminal hydrolase 2, ZINC ION | | Authors: | Renatus, M, Kroemer, M. | | Deposit date: | 2006-06-20 | | Release date: | 2006-08-15 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural Basis of Ubiquitin Recognition by the Deubiquitinating Protease USP2.
Structure, 14, 2006
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2EWY
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5MT0
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5MT4
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5FBI
 | | COMPLEMENT FACTOR D IN COMPLEX WITH COMPOUND 3b | | Descriptor: | 3-[(2-aminocarbonyl-1~{H}-indol-5-yl)oxymethyl]benzoic acid, Complement factor D, GLYCEROL | | Authors: | Ostermann, N, Zink, F. | | Deposit date: | 2015-12-14 | | Release date: | 2016-10-26 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Small-molecule factor D inhibitors targeting the alternative complement pathway.
Nat.Chem.Biol., 12, 2016
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5FBE
 | | 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: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Small-molecule factor D inhibitors targeting the alternative complement pathway.
Nat.Chem.Biol., 12, 2016
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5FAH
 | | KALLIKREIN-7 IN COMPLEX WITH COMPOUND1 | | Descriptor: | (2~{S})-~{N}2-[2-(4-methoxyphenyl)ethyl]-~{N}1-(naphthalen-1-ylmethyl)pyrrolidine-1,2-dicarboxamide, ACETATE ION, Kallikrein-7 | | Authors: | Ostermann, N, Zink, F. | | Deposit date: | 2015-12-11 | | Release date: | 2016-10-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Small-molecule factor D inhibitors targeting the alternative complement pathway.
Nat.Chem.Biol., 12, 2016
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5FCK
 | | COMPLEMENT FACTOR D IN COMPLEX WITH COMPOUND 5 | | Descriptor: | 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, Complement factor D, SULFATE ION | | Authors: | Mac Sweeney, A. | | Deposit date: | 2015-12-15 | | Release date: | 2016-10-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Small-molecule factor D inhibitors targeting the alternative complement pathway.
Nat.Chem.Biol., 12, 2016
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5FCR
 | | MOUSE COMPLEMENT FACTOR D | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Complement factor D, DIMETHYL SULFOXIDE, ... | | Authors: | Mac Sweeney, A. | | Deposit date: | 2015-12-15 | | Release date: | 2016-10-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Small-molecule factor D inhibitors targeting the alternative complement pathway.
Nat.Chem.Biol., 12, 2016
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4N8E
 | | 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
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4N8D
 | | 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
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3EDI
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3EDH
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3EDG
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4GJB
 | | Crystal structure of renin in complex with NVP-BBV031 (compound 6) | | Descriptor: | (3S)-N-(9H-xanthen-9-ylmethyl)piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, ... | | Authors: | Ostermann, N, Zink, F, Kroemer, M. | | Deposit date: | 2012-08-09 | | Release date: | 2013-02-13 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore.
J.Med.Chem., 56, 2013
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4GJA
 | | Crystal structure of renin in complex with NVP-AYL747 (compound 5) | | Descriptor: | (3S,5R)-N-(2,2-diphenylethyl)-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, ... | | Authors: | Ostermann, N, Zink, F, Kroemer, M. | | Deposit date: | 2012-08-09 | | Release date: | 2013-02-13 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore.
J.Med.Chem., 56, 2013
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