4WX4
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![BU of 4wx4 by Molmil](/molmil-images/mine/4wx4) | 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
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4WX6
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![BU of 4wx6 by Molmil](/molmil-images/mine/4wx6) | 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
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4WX7
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![BU of 4wx7 by Molmil](/molmil-images/mine/4wx7) | 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
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1XQC
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![BU of 1xqc by Molmil](/molmil-images/mine/1xqc) | X-ray structure of ERalpha LBD bound to a tetrahydroisoquinoline SERM ligand at 2.05A resolution | Descriptor: | (1S)-1-{4-[(9AR)-OCTAHYDRO-2H-PYRIDO[1,2-A]PYRAZIN-2-YL]PHENYL}-2-PHENYL-1,2,3,4-TETRAHYDROISOQUINOLIN-6-OL, Estrogen receptor | Authors: | Renaud, J, Bischoff, S.F, Buhl, T, Floersheim, P, Fournier, B, Geiser, M, Halleux, C, Kallen, J, Keller, H.J, Ramage, P. | Deposit date: | 2004-10-12 | Release date: | 2005-02-01 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Selective Estrogen Receptor Modulators with Conformationally Restricted Side Chains. Synthesis and Structure-Activity Relationship of ERalpha-Selective Tetrahydroisoquinoline Ligands J.Med.Chem., 48, 2005
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4PIS
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![BU of 4pis by Molmil](/molmil-images/mine/4pis) | 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
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4PID
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![BU of 4pid by Molmil](/molmil-images/mine/4pid) | 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
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4PIQ
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![BU of 4piq by Molmil](/molmil-images/mine/4piq) | 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
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4PIE
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![BU of 4pie by Molmil](/molmil-images/mine/4pie) | 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
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1CFE
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![BU of 1cfe by Molmil](/molmil-images/mine/1cfe) | P14A, NMR, 20 STRUCTURES | Descriptor: | PATHOGENESIS-RELATED PROTEIN P14A | Authors: | Fernandez, C, Szyperski, T, Bruyere, T, Ramage, P, Mosinger, E, Wuthrich, K. | Deposit date: | 1996-11-08 | Release date: | 1997-11-12 | Last modified: | 2022-02-16 | Method: | SOLUTION NMR | Cite: | NMR solution structure of the pathogenesis-related protein P14a. J.Mol.Biol., 266, 1997
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1CQP
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![BU of 1cqp by Molmil](/molmil-images/mine/1cqp) | CRYSTAL STRUCTURE ANALYSIS OF THE COMPLEX LFA-1 (CD11A) I-DOMAIN / LOVASTATIN AT 2.6 A RESOLUTION | Descriptor: | ANTIGEN CD11A (P180), LOVASTATIN, MAGNESIUM ION | Authors: | Kallen, J, Welzenbach, K, Ramage, P, Geyl, D, Kriwacki, R, Legge, G, Cottens, S, Weitz-Schmidt, G, Hommel, U. | Deposit date: | 1999-08-10 | Release date: | 2000-08-07 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural basis for LFA-1 inhibition upon lovastatin binding to the CD11a I-domain. J.Mol.Biol., 292, 1999
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1DGQ
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![BU of 1dgq by Molmil](/molmil-images/mine/1dgq) | NMR SOLUTION STRUCTURE OF THE INSERTED DOMAIN OF HUMAN LEUKOCYTE FUNCTION ASSOCIATED ANTIGEN-1 | Descriptor: | LEUKOCYTE FUNCTION ASSOCIATED ANTIGEN-1 | Authors: | Legge, G.B, Kriwacki, R.W, Chung, J, Hommel, U, Ramage, P, Case, D.A, Dyson, H.J, Wright, P.E. | Deposit date: | 1999-11-24 | Release date: | 2000-02-03 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | NMR solution structure of the inserted domain of human leukocyte function associated antigen-1. J.Mol.Biol., 295, 2000
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6T8W
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![BU of 6t8w by Molmil](/molmil-images/mine/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
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![BU of 6t8u by Molmil](/molmil-images/mine/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
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![BU of 6t8v by Molmil](/molmil-images/mine/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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2F7M
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![BU of 2f7m by Molmil](/molmil-images/mine/2f7m) | Crystal Structure of Unliganded Human FPPS | Descriptor: | Farnesyl Diphosphate Synthase, PHOSPHATE ION | Authors: | Rondeau, J.-M, Bitsch, F, Bourgier, E, Geiser, M, Hemmig, R, Kroemer, M, Lehmann, S, Ramage, P, Rieffel, S, Strauss, A, Green, J.R, Jahnke, W. | Deposit date: | 2005-12-01 | Release date: | 2006-02-28 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural basis for the exceptional in vivo efficacy of bisphosphonate drugs. Chemmedchem, 1, 2006
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2F9K
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![BU of 2f9k by Molmil](/molmil-images/mine/2f9k) | Crystal structure of human FPPS in complex with Zoledronate and Zn2+ | Descriptor: | Farnesyl Diphosphate Synthase, PHOSPHATE ION, ZINC ION, ... | Authors: | Rondeau, J.-M, Bitsch, F, Bourgier, E, Geiser, M, Hemmig, R, Kroemer, M, Lehmann, S, Ramage, P, Rieffel, S, Strauss, A, Green, J.R, Jahnke, W. | Deposit date: | 2005-12-06 | Release date: | 2006-02-28 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Structural basis for the exceptional in vivo efficacy of bisphosphonate drugs. Chemmedchem, 1, 2006
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2F8C
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![BU of 2f8c by Molmil](/molmil-images/mine/2f8c) | Crystal structure of FPPS in complex with Zoledronate | Descriptor: | Farnesyl Diphosphate Synthase, MAGNESIUM ION, PHOSPHATE ION, ... | Authors: | Rondeau, J.-M, Bitsch, F, Bourgier, E, Geiser, M, Hemmig, R, Kroemer, M, Lehmann, S, Ramage, P, Rieffel, S, Strauss, A, Green, J.R, Jahnke, W. | Deposit date: | 2005-12-02 | Release date: | 2006-02-28 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural basis for the exceptional in vivo efficacy of bisphosphonate drugs. Chemmedchem, 1, 2006
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2F92
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![BU of 2f92 by Molmil](/molmil-images/mine/2f92) | Crystal structure of human FPPS in complex with alendronate | Descriptor: | 4-AMINO-1-HYDROXYBUTANE-1,1-DIYLDIPHOSPHONATE, Farnesyl Diphosphate Synthase, PHOSPHATE ION, ... | Authors: | Rondeau, J.-M, Bitsch, F, Bourgier, E, Geiser, M, Hemmig, R, Kroemer, M, Lehmann, S, Ramage, P, Rieffel, S, Strauss, A, Green, J.R, Jahnke, W. | Deposit date: | 2005-12-05 | Release date: | 2006-02-28 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structural basis for the exceptional in vivo efficacy of bisphosphonate drugs. Chemmedchem, 1, 2006
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2F8Z
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![BU of 2f8z by Molmil](/molmil-images/mine/2f8z) | Crystal structure of human FPPS in complex with zoledronate and isopentenyl diphosphate | Descriptor: | 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, Farnesyl Diphosphate Synthase, MAGNESIUM ION, ... | Authors: | Rondeau, J.-M, Bitsch, F, Bourgier, E, Geiser, M, Hemmig, R, Kroemer, M, Lehmann, S, Ramage, P, Rieffel, S, Strauss, A, Green, J.R, Jahnke, W. | Deposit date: | 2005-12-02 | Release date: | 2006-02-28 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural basis for the exceptional in vivo efficacy of bisphosphonate drugs. Chemmedchem, 1, 2006
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2F89
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![BU of 2f89 by Molmil](/molmil-images/mine/2f89) | Crystal structure of human FPPS in complex with pamidronate | Descriptor: | Farnesyl Diphosphate Synthase, MANGANESE (II) ION, PAMIDRONATE, ... | Authors: | Rondeau, J.-M, Bitsch, F, Bourgier, E, Geiser, M, Hemmig, R, Kroemer, M, Lehmann, S, Ramage, P, Rieffel, S, Strauss, A, Green, J.R, Jahnke, W. | Deposit date: | 2005-12-02 | Release date: | 2006-02-28 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural basis for the exceptional in vivo efficacy of bisphosphonate drugs. Chemmedchem, 1, 2006
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2F94
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![BU of 2f94 by Molmil](/molmil-images/mine/2f94) | Crystal structure of human FPPS in complex with ibandronate | Descriptor: | Farnesyl Diphosphate Synthase, IBANDRONATE, PHOSPHATE ION, ... | Authors: | Rondeau, J.-M, Bitsch, F, Bourgier, E, Geiser, M, Hemmig, R, Kroemer, M, Lehmann, S, Ramage, P, Rieffel, S, Strauss, A, Green, J.R, Jahnke, W. | Deposit date: | 2005-12-05 | Release date: | 2006-02-28 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Structural basis for the exceptional in vivo efficacy of bisphosphonate drugs. Chemmedchem, 1, 2006
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2R6N
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![BU of 2r6n by Molmil](/molmil-images/mine/2r6n) | Crystal structure of a pyrrolopyrimidine inhibitor in complex with human Cathepsin K | Descriptor: | 1-{7-cyclohexyl-6-[4-(4-methylpiperazin-1-yl)benzyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}methanamine, Cathepsin K | Authors: | Cowan-Jacob, S.W, Ramage, P, Mathis, B, Geisse, S. | Deposit date: | 2007-09-06 | Release date: | 2007-11-06 | Last modified: | 2017-10-25 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Novel scaffold for cathepsin K inhibitors. Bioorg.Med.Chem.Lett., 17, 2007
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