3KJF
 
 | | Caspase 3 Bound to a covalent inhibitor | | Descriptor: | (3S)-3-({[(5S,10aS)-2-{(2S)-4-carboxy-2-[(phenylacetyl)amino]butyl}-1,3-dioxo-2,3,5,7,8,9,10,10a-octahydro-1H-[1,2,4]triazolo[1,2-a]cinnolin-5-yl]carbonyl}amino)-4-oxopentanoic acid, Caspase-3 | | Authors: | Kamtekar, S, Watt, W, Finzel, B.C, Harris, M.S, Blinn, J, Wang, Z, Tomasselli, A.G. | | Deposit date: | 2009-11-03 | | Release date: | 2010-08-11 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Kinetic and structural characterization of caspase-3 and caspase-8 inhibition by a novel class of irreversible inhibitors.
Biochim.Biophys.Acta, 1804, 2010
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2XC4
 | | Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | | Descriptor: | (3R,4R)-N-(4-CHLOROPHENYL)-N'-[2-FLUORO-4-(2-OXOPYRIDIN-1(2H)-YL)PHENYL]-1-(2,2,2-TRIFLUOROETHYL)PYRROLIDINE-3,4-DICARBOXAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Banner, D.W, Benz, J, Schlatter, D, Thomi, S, Haap, W. | | Deposit date: | 2010-04-16 | | Release date: | 2010-08-04 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate.
Bioorg.Med.Chem., 20, 2010
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3OHH
 | | Crystal structure of beta-site app-cleaving enzyme 1 (bace-wt) complex with bms-681889 aka n~1~-butyl-5-cyano- n~3~-((1s,2r)-1-(3,5-difluorobenzyl)-2-hydroxy-3-((3- methoxybenzyl)amino)propyl)-n~1~-methyl-1h-indole-1,3- dicarboxamide | | Descriptor: | Beta-secretase 1, GLYCEROL, N~1~-butyl-5-cyano-N~3~-{(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-N~1~-methyl-1H-indole-1,3-dicarboxamide, ... | | Authors: | Muckelbauer, J.K. | | Deposit date: | 2010-08-17 | | Release date: | 2011-04-06 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Synthesis and SAR of indole-and 7-azaindole-1,3-dicarboxamide hydroxyethylamine inhibitors of BACE-1.
Bioorg.Med.Chem.Lett., 21, 2011
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3OHF
 | | Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with bms-655295 aka n~3~-((1s,2r)-1- benzyl-2-hydroxy-3-((3-methoxybenzyl)amino)propyl)-n~1~, n~1~-dibutyl-1h-indole-1,3-dicarboxamide | | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | Authors: | Muckelbauer, J.K. | | Deposit date: | 2010-08-17 | | Release date: | 2011-04-06 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Synthesis and SAR of indole-and 7-azaindole-1,3-dicarboxamide hydroxyethylamine inhibitors of BACE-1.
Bioorg.Med.Chem.Lett., 21, 2011
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2XMI
 | | Catalytic domain of mouse 2',3'-cyclic nucleotide 3'- phosphodiesterase, complexed with citrate | | Descriptor: | 2', 3'-CYCLIC-NUCLEOTIDE 3'-PHOSPHODIESTERASE, CITRATE ANION, ... | | Authors: | Myllykoski, M, Kursula, P. | | Deposit date: | 2010-07-28 | | Release date: | 2011-08-10 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Myelin 2',3'-Cyclic Nucleotide 3'-Phosphodiesterase: Active-Site Ligand Binding and Molecular Conformation.
Plos One, 7, 2012
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1Z6E
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1XOE
 | | N9 Tern influenza neuraminidase complexed with (2R,4R,5R)-5-(1-Acetylamino-3-methyl-butyl-pyrrolidine-2, 4-dicarobyxylic acid 4-methyl esterdase complexed with | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-[1-(ACETYLAMINO)-3-METHYLBUTYL]-4-(METHOXYCARBONYL)PROLINE, Neuraminidase, ... | | Authors: | Wang, G.T, Wang, S, Gentles, R, Sowin, T, Maring, C.J, Kempf, D.J, Kati, W.M, Stoll, V, Stewart, K.D, Laver, G. | | Deposit date: | 2004-10-06 | | Release date: | 2005-01-11 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Design, synthesis, and structural analysis of inhibitors of influenza neuraminidase
containing a 2,3-disubstituted tetrahydrofuran-5-carboxylic acid core.
Bioorg.Med.Chem.Lett., 15, 2005
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2F12
 | | Crystal Structure of the Human Sialidase Neu2 in Complex with 3- hydroxypropyl ether mimetic Inhibitor | | Descriptor: | 3-hydroxypropyl 2-acetamido-2,4-dideoxy-alpha-L-threo-hex-4-enopyranosiduronic acid, PHOSPHATE ION, Sialidase 2 | | Authors: | Chavas, L.M.G, Kato, R, Mann, M.C, Thomson, R.J, Dyason, J.C, von Itzstein, M, Fusi, P, Tringali, C, Venerando, B, Tettamanti, G, Monti, E, Wakatsuki, S. | | Deposit date: | 2005-11-14 | | Release date: | 2006-11-21 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Crystal Structure of the Human Sialidase Neu2 in Complex with 3- hydroxypropyl ether mimetic Inhibitor
To be Published
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2XBY
 | | Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | | Descriptor: | (3R,4R)-1-METHYLCARBAMOYLMETHYL-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(4-CHLORO-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Banner, D.W, Benz, J, Schlatter, D, Thomi, S, Haap, W. | | Deposit date: | 2010-04-15 | | Release date: | 2010-08-04 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate.
Bioorg.Med.Chem., 20, 2010
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2XBX
 | | Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | | Descriptor: | (3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(4-CHLORO-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Banner, D.W, Benz, J, Schlatter, D, Haap, W. | | Deposit date: | 2010-04-15 | | Release date: | 2010-08-04 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate.
Bioorg.Med.Chem., 20, 2010
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2XBW
 | | Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | | Descriptor: | (3R,4R)-1-SULFAMOYL-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(4-CHLORO-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Banner, D.W, Benz, J, Schlatter, D, Thomi, S, Haap, W. | | Deposit date: | 2010-04-15 | | Release date: | 2010-08-04 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate.
Bioorg.Med.Chem., 20, 2010
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1RHR
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1PPG
 | | The refined 2.3 angstroms crystal structure of human leukocyte elastase in a complex with a valine chloromethyl ketone inhibitor | | Descriptor: | HUMAN LEUKOCYTE ELASTASE, MEO-SUCCINYL-ALA-ALA-PRO-VAL CHLOROMETHYLKETONE, alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-2)-beta-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Bode, W, Wei, A-Z. | | Deposit date: | 1991-10-24 | | Release date: | 1994-01-31 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The refined 2.3 A crystal structure of human leukocyte elastase in a complex with a valine chloromethyl ketone inhibitor.
FEBS Lett., 234, 1988
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3EQO
 | | Crystal structure of beta-1,3-glucanase from Phanerochaete chrysosporium (Lam55A) gluconolactone complex | | Descriptor: | D-glucono-1,5-lactone, Glucan 1,3-beta-glucosidase, ZINC ION, ... | | Authors: | Ishida, T, Fushinobu, S, Kawai, R, Kitaoka, M, Igarashi, K, Samejima, M. | | Deposit date: | 2008-10-01 | | Release date: | 2009-02-03 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Crystal structure of glycoside hydrolase family 55 beta -1,3-glucanase from the basidiomycete Phanerochaete chrysosporium
J.Biol.Chem., 284, 2009
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1RMS
 | | CRYSTAL STRUCTURES OF RIBONUCLEASE MS COMPLEXED WITH 3'-GUANYLIC ACID A GP*C ANALOGUE, 2'-DEOXY-2'-FLUOROGUANYLYL-3',5'-CYTIDINE | | Descriptor: | GUANOSINE-3'-MONOPHOSPHATE, RIBONUCLEASE MS | | Authors: | Nonaka, T, Mitsui, Y, Nakamura, K.T. | | Deposit date: | 1991-12-02 | | Release date: | 1992-07-15 | | Last modified: | 2017-11-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of ribonuclease Ms (as a ribonuclease T1 homologue) complexed with a guanylyl-3',5'-cytidine analogue.
Biochemistry, 32, 1993
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1RHQ
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1HV5
 | | CRYSTAL STRUCTURE OF THE STROMELYSIN-3 (MMP-11) CATALYTIC DOMAIN COMPLEXED WITH A PHOSPHINIC INHIBITOR | | Descriptor: | 1-BENZYLOXYCARBONYLAMINO-2-PHENYL-ETHYL)-{2-[1-CARBAMOYL-2-(1H-INDOL-3-YL)-ETHYLCARBAMOYL]-5-PHENYL-PENTYL}-PHOSPHINIC ACID, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, CALCIUM ION, ... | | Authors: | Gall, A.L, Ruff, M, Kannan, R, Cuniasse, P, Yiotakis, A, Dive, V, Rio, M.C, Basset, P, Moras, D. | | Deposit date: | 2001-01-08 | | Release date: | 2001-03-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal structure of the stromelysin-3 (MMP-11) catalytic domain complexed with a phosphinic inhibitor mimicking the transition-state.
J.Mol.Biol., 307, 2001
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4K35
 | | The structure of a glycoside hydrolase family 81 endo-[beta]-1,3-glucanase | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, glycoside hydrolase family 81 endo-beta-1,3-glucanase | | Authors: | Jiang, Z.Q, Zhou, P, Chen, Z.Z, Yan, Q.J, Yang, S.Q, Hilgenfeld, R. | | Deposit date: | 2013-04-10 | | Release date: | 2013-10-02 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.003 Å) | | Cite: | The structure of a glycoside hydrolase family 81
endo-[beta]-1,3-glucanase
Acta Crystallogr.,Sect.D, 69, 2013
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2H5J
 | | Crystal strusture of caspase-3 with inhibitor Ac-DMQD-Cho | | Descriptor: | Ac-DMQD-Cho, caspase-3, p12 subunit, ... | | Authors: | Fang, B, Boross, P.I, Tozser, J, Weber, I.T. | | Deposit date: | 2006-05-26 | | Release date: | 2006-09-19 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural and kinetic analysis of caspase-3 reveals role for s5 binding site in substrate recognition
J.Mol.Biol., 360, 2006
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2H5I
 | | Crystal structure of caspase-3 with inhibitor Ac-DEVD-Cho | | Descriptor: | Ac-DEV(ASJ), caspase-3, p12 subunit, ... | | Authors: | Fang, B, Boross, P.I, Tozser, J, Weber, I.T. | | Deposit date: | 2006-05-26 | | Release date: | 2006-09-19 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Structural and kinetic analysis of caspase-3 reveals role for s5 binding site in substrate recognition
J.Mol.Biol., 360, 2006
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2XC0
 | | Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | | Descriptor: | (3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4--DICARBOXYLIC ACID 3-[(3-FLUORO-4-METHOXY-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Banner, D.W, Benz, J, Schlatter, D, Anselm, L, Haap, W. | | Deposit date: | 2010-04-15 | | Release date: | 2010-08-04 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate.
Bioorg.Med.Chem., 20, 2010
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2XBV
 | | Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | | Descriptor: | (3R,4R)-1-(2,2-DIFLUORO-ETHYL)-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(5-CHLORO-PYRIDIN-2-YL)-AMIDE]-4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | | Authors: | Banner, D.W, Benz, J, Schlatter, D, Anselm, L, Haap, W. | | Deposit date: | 2010-04-15 | | Release date: | 2010-08-04 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate.
Bioorg.Med.Chem., 20, 2010
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1W4P
 | | Binding of Nonnatural 3'-Nucleotides to Ribonuclease A | | Descriptor: | 2'-DEOXYURIDINE 3'-MONOPHOSPHATE, PANCREATIC RIBONUCLEASE A | | Authors: | Jenkins, C.L, Thiyagarajan, N, Sweeney, R.Y, Guy, M.P, Kelemen, B.R, Acharya, K.R, Raines, R.T. | | Deposit date: | 2004-07-27 | | Release date: | 2005-02-02 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Binding of Non-Natural 3'-Nucleotides to Ribonuclease A
FEBS J., 272, 2005
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1W4Q
 | | Binding of Nonnatural 3'-Nucleotides to Ribonuclease A | | Descriptor: | 2'-FLUORO-2'-DEOXYURIDINE 3'-MONOPHOSPHATE, PANCREATIC RIBONUCLEASE A | | Authors: | Jenkins, C.L, Thiyagarajan, N, Sweeney, R.Y, Guy, M.P, Kelemen, B.R, Acharya, K.R, Raines, R.T. | | Deposit date: | 2004-07-27 | | Release date: | 2005-02-02 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Binding of Non-Natural 3'-Nucleotides to Ribonuclease A
FEBS J., 272, 2005
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2XYP
 | | Caspase-3:CAS26049945 | | Descriptor: | CASPASE-3 SUBUNIT P12, CASPASE-3 SUBUNIT P17, PHENYLMETHYL N-[(2S)-4-CHLORO-3-OXO-1-PHENYL-BUTAN-2-YL]CARBAMATE | | Authors: | Ganesan, R, Jelakovic, S, Grutter, M.G, Mittl, P.R. | | Deposit date: | 2010-11-18 | | Release date: | 2011-08-17 | | Last modified: | 2017-06-28 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | In Silico Identification and Crystal Structure Validation of Caspase-3 Inhibitors without a P1 Aspartic Acid Moiety.
Acta Crystallogr.,Sect.F, 67, 2011
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