1UT1
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![BU of 1ut1 by Molmil](/molmil-images/mine/1ut1) | DraE adhesin from Escherichia Coli | Descriptor: | 1,2-ETHANEDIOL, DR HEMAGGLUTININ STRUCTURAL SUBUNIT, SULFATE ION | Authors: | Anderson, K.L, Billington, J, Pettigrew, D, Cota, E, Roversi, P, Simpson, P, Chen, H.A, Urvil, P, Dumerle, L, Barlow, P, Medof, E, Smith, R.A.G, Nowicki, B, Le Bouguenec, C, Lea, S.M, Matthews, S. | Deposit date: | 2003-12-02 | Release date: | 2004-08-31 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | High Resolution Studies of the Afa/Dr Adhesin Drae and its Interaction with Chloramphenicol J.Biol.Chem., 279, 2004
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1UT2
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![BU of 1ut2 by Molmil](/molmil-images/mine/1ut2) | AfaE-3 adhesin from Escherichia Coli | Descriptor: | AFIMBRIAL ADHESIN AFA-III, SULFATE ION | Authors: | Anderson, K.L, Billington, J, Pettigrew, D, Cota, E, Roversi, P, Simpson, P, Chen, H.A, Urvil, P, Dumerle, L, Barlow, P, Medof, E, Smith, R.A.G, Nowicki, B, Le Bouguenec, C, Lea, S.M, Matthews, S. | Deposit date: | 2003-12-02 | Release date: | 2004-08-31 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | High Resolution Studies of the Afa/Dr Adhesin Drae and its Interaction with Chloramphenicol J.Biol.Chem., 279, 2004
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6HTY
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![BU of 6hty by Molmil](/molmil-images/mine/6hty) | PXR in complex with P2X4 inhibitor compound 25 | Descriptor: | (2~{R})-~{N}-[4-(3-chloranylphenoxy)-3-sulfamoyl-phenyl]-2-phenyl-propanamide, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Hillig, R.C, Puetter, V, Werner, S, Mesch, S, Laux-Biehlmann, A, Braeuer, N, Dahloef, H, Klint, J, ter Laak, A, Pook, E, Neagoe, I, Nubbemeyer, R, Schulz, S. | Deposit date: | 2018-10-05 | Release date: | 2019-12-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Discovery and Characterization of the Potent and Selective P2X4 InhibitorN-[4-(3-Chlorophenoxy)-3-sulfamoylphenyl]-2-phenylacetamide (BAY-1797) and Structure-Guided Amelioration of Its CYP3A4 Induction Profile. J.Med.Chem., 62, 2019
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4A1V
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![BU of 4a1v by Molmil](/molmil-images/mine/4a1v) | Co-Complex structure of NS3-4A protease with the optimized inhibitory peptide CP5-46A-4D5E | Descriptor: | CHLORIDE ION, CP5-46A-4D5E, NON-STRUCTURAL PROTEIN 4A, ... | Authors: | Schmelz, S, Kuegler, J, Collins, J, Heinz, D.W. | Deposit date: | 2011-09-20 | Release date: | 2012-09-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | High Affinity Peptide Inhibitors of the Hepatitis C Virus Ns3-4A Protease Refractory to Common Resistant Mutants. J.Biol.Chem., 287, 2012
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3IXJ
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![BU of 3ixj by Molmil](/molmil-images/mine/3ixj) | Crystal structure of beta-secretase 1 in complex with selective beta-secretase 1 inhibitor | Descriptor: | Beta-secretase 1, N-[4-(1-BENZYLCARBAMOYL-2-METHYL-PROPYLCARBAMOYL)-1-(3,5-DIFLUORO-PHENOXYMETHYL)-2-HYDROXY-4-METHOXY-BUTYL]-5-(METHANESULFONYL-METHYL-AMINO)-N'-(1-PHENYLETHYL)-ISOPHTHALAMIDE, SULFATE ION | Authors: | Borkakoti, N, Lindberg, J, Nystrom, S. | Deposit date: | 2009-09-04 | Release date: | 2010-03-02 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Design and Synthesis of Potent and Selective BACE-1 Inhibitors. J.Med.Chem., 53, 2010
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4B1E
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![BU of 4b1e by Molmil](/molmil-images/mine/4b1e) | New Aminoimidazoles as BACE-1 Inhibitors: From Rational Design to Ab- lowering in Brain | Descriptor: | (2R)-2-methyl-5-phenyl-2-(3-pyridin-3-ylphenyl)-2,3-dihydro-1H-imidazol-4-amine, BETA-SECRETASE 1 | Authors: | Rahm, F, Blid, J, Ginman, T, Karlstrom, S, Kihlstrom, J, Kolmodin, K, Lindstrom, J, von Berg, S, von Kieseritzky, F, Slivo, C, Swahn, B, Viklund, J, Olsson, L, Johansson, P, Eketjall, S, Falting, J, Jeppsson, F, Stromberg, K, Janson, J, Gravenfors, Y. | Deposit date: | 2012-07-10 | Release date: | 2012-10-10 | Last modified: | 2018-02-14 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | New aminoimidazoles as beta-secretase (BACE-1) inhibitors showing amyloid-beta (A beta ) lowering in brain. J. Med. Chem., 55, 2012
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4ACX
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![BU of 4acx by Molmil](/molmil-images/mine/4acx) | Aminoimidazoles as BACE-1 Inhibitors. X-RAY CRYSTAL STRUCTURE OF BETA SECRETASE COMPLEXED WITH COMPOUND 23 | Descriptor: | (8R)-8-[4-(DIFLUOROMETHOXY)PHENYL]-3,3-DIFLUORO-8-[3-(3-METHOXYPROP-1-YN-1-YL)PHENYL]-2,3,4,8-TETRAHYDROIMIDAZO[1,5-A]PYRIMIDIN-6-AMINE, ACETATE ION, BETA-SECRETASE 1 | Authors: | Swahn, B, Holenz, J, Kihlstrom, J, Kolmodin, K, Lindstrom, J, Plobeck, N, Rotticci, D, Sehgelmeble, F, Sundstrom, M, von Berg, S, Falting, J, Georgievska, B, Gustavsson, S, Neelissen, J, Ek, M, Olsson, L.L, Berg, S. | Deposit date: | 2011-12-20 | Release date: | 2012-02-29 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Aminoimidazoles as BACE-1 inhibitors: the challenge to achieve in vivo brain efficacy. Bioorg. Med. Chem. Lett., 22, 2012
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4ACU
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![BU of 4acu by Molmil](/molmil-images/mine/4acu) | Aminoimidazoles as BACE-1 Inhibitors. X-RAY CRYSTAL STRUCTURE OF BETA SECRETASE COMPLEXED WITH COMPOUND 14 | Descriptor: | (8S)-3,3-DIFLUORO-8-(2'-FLUORO-3'-METHOXYBIPHENYL-3-YL)-8-PYRIDIN-4-YL-2,3,4,8-TETRAHYDROIMIDAZO[1,5-A]PYRIMIDIN-6-AMINE, ACETATE ION, BETA-SECRETASE 1 | Authors: | Swahn, B, Holenz, J, Kihlstrom, J, Kolmodin, K, Lindstrom, J, Plobeck, N, Rotticci, D, Sehgelmeble, F, Sundstrom, M, von Berg, S, Falting, J, Georgievska, B, Gustavsson, S, Neelissen, J, Ek, M, Olsson, L.L, Berg, S. | Deposit date: | 2011-12-19 | Release date: | 2012-02-29 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Aminoimidazoles as BACE-1 inhibitors: the challenge to achieve in vivo brain efficacy. Bioorg. Med. Chem. Lett., 22, 2012
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4B1D
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![BU of 4b1d by Molmil](/molmil-images/mine/4b1d) | New Aminoimidazoles as BACE-1 Inhibitors: From Rational Design to Ab- lowering in Brain | Descriptor: | (2S)-2-(4-methoxy-3,5-dimethylphenyl)-5-methyl-2-(3-pyrimidin-5-ylphenyl)-2H-imidazol-4-amine, ACETATE ION, BETA-SECRETASE 1 | Authors: | Rahm, F, Blid, J, Ginman, T, Karlstrom, S, Kihlstrom, J, Kolmodin, K, Lindstrom, J, von Berg, S, von Kieseritzky, F, Slivo, C, Swahn, B, Viklund, J, Olsson, L, Johansson, P, Eketjall, S, Falting, J, Jeppsson, F, Stromberg, K, Janson, J, Gravenfors, Y. | Deposit date: | 2012-07-10 | Release date: | 2012-10-10 | Last modified: | 2018-02-14 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | New aminoimidazoles as beta-secretase (BACE-1) inhibitors showing amyloid-beta (A beta ) lowering in brain. J. Med. Chem., 55, 2012
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4A1T
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![BU of 4a1t by Molmil](/molmil-images/mine/4a1t) | Co-Complex of the of NS3-4A protease with the inhibitory peptide CP5- 46-A (in-House data) | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, BICARBONATE ION, CHLORIDE ION, ... | Authors: | Schmelz, S, Kuegler, J, Collins, J, Heinz, D.W. | Deposit date: | 2011-09-19 | Release date: | 2012-09-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | High Affinity Peptide Inhibitors of the Hepatitis C Virus Ns3-4A Protease Refractory to Common Resistant Mutants. J.Biol.Chem., 287, 2012
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4A1X
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![BU of 4a1x by Molmil](/molmil-images/mine/4a1x) | Co-Complex structure of NS3-4A protease with the inhibitory peptide CP5-46-A (Synchrotron data) | Descriptor: | CHLORIDE ION, CP5-46-A PEPTIDE, NONSTRUCTURAL PROTEIN 4A, ... | Authors: | Schmelz, S, Kuegler, J, Collins, J, Heinz, D. | Deposit date: | 2011-09-20 | Release date: | 2012-09-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | High Affinity Peptide Inhibitors of the Hepatitis C Virus Ns3-4A Protease Refractory to Common Resistant Mutants. J.Biol.Chem., 287, 2012
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4B1C
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![BU of 4b1c by Molmil](/molmil-images/mine/4b1c) | New Aminoimidazoles as BACE-1 Inhibitors: From Rational Design to Ab- lowering in Brain | Descriptor: | (2R)-2-cyclopropyl-5-methyl-2-[3-(5-prop-1-yn-1-ylpyridin-3-yl)phenyl]-2H-imidazol-4-amine, BETA-SECRETASE 1, DIMETHYL SULFOXIDE | Authors: | Rahm, F, Blid, J, Ginman, T, Karlstrom, S, Kihlstrom, J, Kolmodin, K, Lindstrom, J, von Berg, S, von Kieseritzky, F, Slivo, C, Swahn, B, Viklund, J, Olsson, L, Johansson, P, Eketjall, S, Falting, J, Jeppsson, F, Stromberg, K, Janson, J, Gravenfors, Y. | Deposit date: | 2012-07-10 | Release date: | 2012-10-10 | Last modified: | 2018-02-14 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | New aminoimidazoles as beta-secretase (BACE-1) inhibitors showing amyloid-beta (A beta ) lowering in brain. J. Med. Chem., 55, 2012
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4AZY
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![BU of 4azy by Molmil](/molmil-images/mine/4azy) | Design and Synthesis of BACE1 Inhibitors with In Vivo Brain Reduction of beta-Amyloid Peptides (COMPOUND 10) | Descriptor: | (1S)-4-fluoro-1-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-[2-(trifluoromethyl)pyridin-4-yl]-1H-isoindol-3-amine, ACETATE ION, BETA-SECRETASE 1, ... | Authors: | Swahn, B.M, Kolmodin, K, Karlstrom, S, von Berg, S, Soderman, P, Holenz, J, Berg, S, Lindstrom, J, Sundstrom, M, Turek, D, Kihlstrom, J, Slivo, C, Andersson, L, Pyring, D, Ohberg, L, Kers, A, Bogar, K, Bergh, M, Olsson, L.L, Janson, J, Eketjall, S, Georgievska, B, Jeppsson, F, Falting, J. | Deposit date: | 2012-06-27 | Release date: | 2012-10-17 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Design and synthesis of beta-site amyloid precursor protein cleaving enzyme (BACE1) inhibitors with in vivo brain reduction of beta-amyloid peptides. J. Med. Chem., 55, 2012
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4B00
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![BU of 4b00 by Molmil](/molmil-images/mine/4b00) | Design and Synthesis of BACE1 Inhibitors with In Vivo Brain Reduction of beta-Amyloid Peptides (COMPOUND (R)-41) | Descriptor: | 5-{(1R)-3-amino-4-fluoro-1-[3-(5-prop-1-yn-1-ylpyridin-3-yl)phenyl]-1H-isoindol-1-yl}-1-ethyl-3-methylpyridin-2(1H)-one, ACETATE ION, BETA-SECRETASE 1 | Authors: | Swahn, B.M, Kolmodin, K, Karlstrom, S, von Berg, S, Soderman, P, Holenz, J, Berg, S, Lindstrom, J, Sundstrom, M, Turek, D, Kihlstrom, J, Slivo, C, Andersson, L, Pyring, D, Ohberg, L, Kers, A, Bogar, K, Bergh, M, Olsson, L.L, Janson, J, Eketjall, S, Georgievska, B, Jeppsson, F, Falting, J. | Deposit date: | 2012-06-27 | Release date: | 2012-10-17 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Design and synthesis of beta-site amyloid precursor protein cleaving enzyme (BACE1) inhibitors with in vivo brain reduction of beta-amyloid peptides. J. Med. Chem., 55, 2012
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1S3E
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![BU of 1s3e by Molmil](/molmil-images/mine/1s3e) | Crystal structure of MAOB in complex with 6-hydroxy-N-propargyl-1(R)-aminoindan | Descriptor: | (3R)-3-(PROP-2-YNYLAMINO)INDAN-5-OL, Amine oxidase [flavin-containing] B, FLAVIN-ADENINE DINUCLEOTIDE | Authors: | Binda, C, Hubalek, F, Li, M, Herzig, Y, Sterling, J, Edmondson, D.E, Mattevi, A. | Deposit date: | 2004-01-13 | Release date: | 2004-03-30 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal Structures of Monoamine Oxidase B in Complex with Four Inhibitors of the N-Propargylaminoindan Class. J.Med.Chem., 47, 2004
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1FQX
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![BU of 1fqx by Molmil](/molmil-images/mine/1fqx) | CRYSTAL STRUCTURE OF THE COMPLEX OF HIV-1 PROTEASE WITH A PEPTIDOMIMETIC INHIBITOR | Descriptor: | N-{(2S,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide, PROTEASE RETROPEPSIN | Authors: | Dohnalek, J, Hasek, J, Duskova, J, Petrokova, H, Hradilek, M, Soucek, M, Konvalinka, J, Brynda, J, Sedlacek, J, Fabry, M. | Deposit date: | 2000-09-07 | Release date: | 2001-03-14 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | A distinct binding mode of a hydroxyethylamine isostere inhibitor of HIV-1 protease. Acta Crystallogr.,Sect.D, 57, 2001
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5UE3
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![BU of 5ue3 by Molmil](/molmil-images/mine/5ue3) | proMMP-9desFnII | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, Matrix metalloproteinase-9, ... | Authors: | Alexander, R.S, Spurlino, J, Milligan, C. | Deposit date: | 2016-12-29 | Release date: | 2017-09-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.599 Å) | Cite: | Discovery of a highly selective chemical inhibitor of matrix metalloproteinase-9 (MMP-9) that allosterically inhibits zymogen activation. J. Biol. Chem., 292, 2017
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1RXL
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![BU of 1rxl by Molmil](/molmil-images/mine/1rxl) | Solution structure of the engineered protein Afae-dsc | Descriptor: | Afimbrial adhesin AFA-III | Authors: | Anderson, K.L, Billington, J, Pettigrew, D, Cota, E, Roversi, P, Simpson, P, Chen, H.A, Urvil, P, du Merle, L, Barlow, P.N, Medof, M.E, Smith, R.A, Nowicki, B, Le Bouguenec, C, Lea, S.M, Matthews, S. | Deposit date: | 2003-12-18 | Release date: | 2005-01-11 | Last modified: | 2020-02-05 | Method: | SOLUTION NMR | Cite: | An atomic resolution model for assembly, architecture, and function of the Dr adhesins. Mol.Cell, 15, 2004
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5UG3
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![BU of 5ug3 by Molmil](/molmil-images/mine/5ug3) | NMR SOLUTION STRUCTURE OF ALPHA-CONOTOXIN GID MUTANT A10V | Descriptor: | Alpha-conotoxin GID | Authors: | Hussein, A.K, Leffler, A.E, Zebroski, H.A, Powell, S.R, Kuryatov, A, Filipenko, P, Gorson, J, Heizmann, A, Lyskov, S, Nicke, A, Lindstrom, J, Rudy, B, Bonneau, R, Holford, M, Poget, S.F. | Deposit date: | 2017-01-06 | Release date: | 2017-09-06 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Discovery of peptide ligands through docking and virtual screening at nicotinic acetylcholine receptor homology models. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5UG5
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![BU of 5ug5 by Molmil](/molmil-images/mine/5ug5) | NMR SOLUTION STRUCTURE OF THE ALPHA-CONOTOXIN GID MUTANT V13Y | Descriptor: | Alpha-conotoxin GID | Authors: | Hussein, A, Leffler, A.E, Kuryatov, A, Zebroski, H.A, Powell, S.R, Filipenko, P, Gorson, J, Heizmann, A, Lyskov, S, Nicke, A, Lindstrom, J, Rudy, B, Bonneau, R, Holford, M, Poget, S.F. | Deposit date: | 2017-01-06 | Release date: | 2017-09-06 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Discovery of peptide ligands through docking and virtual screening at nicotinic acetylcholine receptor homology models. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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1S3B
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![BU of 1s3b by Molmil](/molmil-images/mine/1s3b) | Crystal structure of MAOB in complex with N-methyl-N-propargyl-1(R)-aminoindan | Descriptor: | Amine oxidase [flavin-containing] B, FLAVIN-ADENINE DINUCLEOTIDE, N-[(1S)-2,3-DIHYDRO-1H-INDEN-1-YL]-N-METHYL-N-PROP-2-YNYLAMINE | Authors: | Binda, C, Hubalek, F, Li, M, Herzig, Y, Sterling, J, Edmondson, D.E, Mattevi, A. | Deposit date: | 2004-01-13 | Release date: | 2004-03-30 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Crystal Structures of Monoamine Oxidase B in Complex with Four Inhibitors of the N-Propargylaminoindan Class. J.Med.Chem., 47, 2004
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1S2Q
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![BU of 1s2q by Molmil](/molmil-images/mine/1s2q) | Crystal structure of MAOB in complex with N-propargyl-1(R)-aminoindan (Rasagiline) | Descriptor: | (1R)-N-(prop-2-en-1-yl)-2,3-dihydro-1H-inden-1-amine, Amine oxidase [flavin-containing] B, FLAVIN-ADENINE DINUCLEOTIDE | Authors: | Binda, C, Hubalek, F, Li, M, Herzig, Y, Sterling, J, Edmondson, D.E, Mattevi, A. | Deposit date: | 2004-01-09 | Release date: | 2004-03-30 | Last modified: | 2012-02-22 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Crystal Structures of Monoamine Oxidase B in Complex with Four Inhibitors of the N-Propargylaminoindan Class. J.Med.Chem., 47, 2004
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1S2Y
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![BU of 1s2y by Molmil](/molmil-images/mine/1s2y) | Crystal structure of MAOB in complex with N-propargyl-1(S)-aminoindan | Descriptor: | Amine oxidase [flavin-containing] B, FLAVIN-ADENINE DINUCLEOTIDE, N-PROPARGYL-1(S)-AMINOINDAN | Authors: | Binda, C, Hubalek, F, Li, M, Herzig, Y, Sterling, J, Edmondson, D.E, Mattevi, A. | Deposit date: | 2004-01-12 | Release date: | 2004-03-30 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Crystal Structures of Monoamine Oxidase B in Complex with Four Inhibitors of the N-Propargylaminoindan Class. J.Med.Chem., 47, 2004
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1YLK
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![BU of 1ylk by Molmil](/molmil-images/mine/1ylk) | Crystal Structure of Rv1284 from Mycobacterium tuberculosis in Complex with Thiocyanate | Descriptor: | Hypothetical protein Rv1284/MT1322, THIOCYANATE ION, ZINC ION | Authors: | Covarrubias, A.S, Larsson, A.M, Hogbom, M, Lindberg, J, Bergfors, T, Bjorkelid, C, Mowbray, S.L, Unge, T, Jones, T.A, Structural Proteomics in Europe (SPINE) | Deposit date: | 2005-01-19 | Release date: | 2005-03-08 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure and function of carbonic anhydrases from Mycobacterium tuberculosis. J.Biol.Chem., 280, 2005
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5UE4
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![BU of 5ue4 by Molmil](/molmil-images/mine/5ue4) | proMMP-9desFnII complexed to JNJ0966 INHIBITOR | Descriptor: | CALCIUM ION, Matrix metalloproteinase-9, SULFATE ION, ... | Authors: | Alexander, R.S, Spurlino, J, Milligan, C. | Deposit date: | 2016-12-29 | Release date: | 2017-09-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of a highly selective chemical inhibitor of matrix metalloproteinase-9 (MMP-9) that allosterically inhibits zymogen activation. J. Biol. Chem., 292, 2017
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