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PDB: 197 results
4A0Y
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BU of 4a0y by Molmil
Structure of the global transcription regulator FapR from Staphylococcus aureus
Descriptor: CHLORIDE ION, TRANSCRIPTION FACTOR FAPR
Authors:Albanesi, D, Guerin, M.E, Buschiazzo, A, de Mendoza, D, Alzari, P.M.
Deposit date:2011-09-13
Release date:2012-09-26
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structural Basis for Feed-Forward Transcriptional Regulation of Membrane Lipid Homeostasis in Staphylococcus Aureus.
Plos Pathog., 9, 2013
1YJ1
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BU of 1yj1 by Molmil
X-ray Crystal Structure of a Chemically Synthesized [D-Gln35]Ubiquitin
Descriptor: CADMIUM ION, CHLORIDE ION, Ubiquitin
Authors:Bang, D, Makhatadze, G.I, Tereshko, V, Kossiakoff, A.A, Kent, S.B.
Deposit date:2005-01-13
Release date:2005-06-14
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:X-ray Crystal Structure of a Chemically Synthesized [D-Gln35]Ubiquitin
Angew.Chem.Int.Ed.Engl., 44, 2005
2XC4
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BU of 2xc4 by Molmil
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
2XC0
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BU of 2xc0 by Molmil
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
4A0Z
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BU of 4a0z by Molmil
Structure of the global transcription regulator FapR from Staphylococcus aureus in complex with malonyl-CoA
Descriptor: MALONYL-COENZYME A, TRANSCRIPTION FACTOR FAPR
Authors:Albanesi, D, Guerin, M.E, Buschiazzo, A, de Mendoza, D, Alzari, P.M.
Deposit date:2011-09-13
Release date:2012-09-26
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural Basis for Feed-Forward Transcriptional Regulation of Membrane Lipid Homeostasis in Staphylococcus Aureus.
Plos Pathog., 9, 2013
4AYV
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BU of 4ayv by Molmil
Human thrombin - inhibitor complex
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN-3A', SODIUM ION, ...
Authors:Banner, D.W, D'Arcy, A, Winkler, F.K, Hilpert, K.
Deposit date:2012-06-22
Release date:2012-08-15
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Design and Synthesis of Potent and Highly Selective Thrombin Inhibitors.
J.Med.Chem., 37, 1994
4A12
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BU of 4a12 by Molmil
Structure of the global transcription regulator FapR from Staphylococcus aureus in complex with DNA operator
Descriptor: FAPR PROMOTER, TRANSCRIPTION FACTOR FAPR
Authors:Albanesi, D, Guerin, M.E, Buschiazzo, A, de Mendoza, D, Alzari, P.M.
Deposit date:2011-09-13
Release date:2012-09-26
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (3.15 Å)
Cite:Structural Basis for Feed-Forward Transcriptional Regulation of Membrane Lipid Homeostasis in Staphylococcus Aureus.
Plos Pathog., 9, 2013
2XC5
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BU of 2xc5 by Molmil
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-3-FLUORO-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:2010-04-16
Release date:2010-08-04
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.7 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
2XBV
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BU of 2xbv by Molmil
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
2XU1
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BU of 2xu1 by Molmil
CATHEPSIN L WITH A NITRILE INHIBITOR
Descriptor: (2S,4R)-1-[1-(4-chlorophenyl)cyclopropyl]carbonyl-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide, CATHEPSIN L1
Authors:Banner, D.W, Benz, J.M, Steinbacher, S, Haap, W.
Deposit date:2010-10-14
Release date:2011-01-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Systematic Investigation of Halogen Bonding in Protein-Ligand Interactions.
Angew.Chem.Int.Ed.Engl., 50, 2011
4A0X
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BU of 4a0x by Molmil
Structure of the global transcription regulator FapR from Staphylococcus aureus
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETATE ION, TRANSCRIPTION FACTOR FAPR, ...
Authors:Albanesi, D, Guerin, M.E, Buschiazzo, A, de Mendoza, D, Alzari, P.M.
Deposit date:2011-09-13
Release date:2012-09-26
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural Basis for Feed-Forward Transcriptional Regulation of Membrane Lipid Homeostasis in Staphylococcus Aureus.
Plos Pathog., 9, 2013
1DWB
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BU of 1dwb by Molmil
CRYSTALLOGRAPHIC ANALYSIS AT 3.0-ANGSTROMS RESOLUTION OF THE BINDING TO HUMAN THROMBIN OF FOUR ACTIVE SITE-DIRECTED INHIBITORS
Descriptor: ALPHA-THROMBIN (LARGE SUBUNIT), ALPHA-THROMBIN (SMALL SUBUNIT), BENZAMIDINE, ...
Authors:Banner, D.W, Hadvary, P.
Deposit date:1992-08-19
Release date:1994-01-31
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (3.16 Å)
Cite:Crystallographic analysis at 3.0-A resolution of the binding to human thrombin of four active site-directed inhibitors.
J.Biol.Chem., 266, 1991
1DWC
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BU of 1dwc by Molmil
CRYSTALLOGRAPHIC ANALYSIS AT 3.0-ANGSTROMS RESOLUTION OF THE BINDING TO HUMAN THROMBIN OF FOUR ACTIVE SITE-DIRECTED INHIBITORS
Descriptor: ALPHA-THROMBIN (LARGE SUBUNIT), ALPHA-THROMBIN (SMALL SUBUNIT), HIRUDIN IIIA, ...
Authors:Banner, D.W, Hadvary, P.
Deposit date:1992-08-19
Release date:1994-01-31
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (3 Å)
Cite:Crystallographic analysis at 3.0-A resolution of the binding to human thrombin of four active site-directed inhibitors.
J.Biol.Chem., 266, 1991
1OYT
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BU of 1oyt by Molmil
COMPLEX OF RECOMBINANT HUMAN THROMBIN WITH A DESIGNED FLUORINATED INHIBITOR
Descriptor: (3ASR,4RS,8ASR,8BRS)-4-(2-(4-FLUOROBENZYL)-1,3-DIOXODEACAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL)BENZAMIDINE, CALCIUM ION, Hirudin IIB, ...
Authors:Banner, D.W, Olsen, J.A.
Deposit date:2003-04-07
Release date:2003-06-24
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:A Fluorine Scan of Thrombin Inhibitors to Map the Fluorophilicity/Fluorophobicity of an Enzyme Active Site: Evidence for CF...C=O Interactions.
Angew.Chem.Int.Ed.Engl., 42, 2003
2YJ8
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BU of 2yj8 by Molmil
CATHEPSIN L WITH A NITRILE INHIBITOR
Descriptor: (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(4-iodophenyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide, CATHEPSIN L1, GLYCEROL
Authors:Banner, D.W, Benz, J.M, Haap, W.
Deposit date:2011-05-19
Release date:2011-11-23
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Halogen Bonding at the Active Sites of Human Cathepsin L and Mek1 Kinase: Efficient Interactions in Different Environments.
Chemmedchem, 6, 2011
2YJB
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BU of 2yjb by Molmil
CATHEPSIN L WITH A NITRILE INHIBITOR
Descriptor: (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]carbonyl-pyrrolidine-2-carboxamide, CATHEPSIN L1, GLYCEROL
Authors:Banner, D.W, Benz, J.M, Haap, W.
Deposit date:2011-05-19
Release date:2011-11-23
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Halogen Bonding at the Active Sites of Human Cathepsin L and Mek1 Kinase: Efficient Interactions in Different Environments.
Chemmedchem, 6, 2011
2YJ9
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BU of 2yj9 by Molmil
CATHEPSIN L WITH A NITRILE INHIBITOR
Descriptor: (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]carbonyl-pyrrolidine-2-carboxamide, CATHEPSIN L1, GLYCEROL
Authors:Banner, D.W, Benz, J.M, Haap, W.
Deposit date:2011-05-19
Release date:2011-11-23
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Halogen Bonding at the Active Sites of Human Cathepsin L and Mek1 Kinase: Efficient Interactions in Different Environments.
Chemmedchem, 6, 2011
2YJ2
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BU of 2yj2 by Molmil
CATHEPSIN L WITH A NITRILE INHIBITOR
Descriptor: (2S,4R)-1-[1-(4-BROMOPHENYL)CYCLOPROPYL]CARBONYL-4-(2-CHLOROPHENYL)SULFONYL-N-[1-(IMINOMETHYL)CYCLOPROPYL]PYRROLIDINE-2-CARBOXAMIDE, CATHEPSIN L1, GLYCEROL
Authors:Banner, D.W, Benz, J.M, Haap, W.
Deposit date:2011-05-18
Release date:2011-11-23
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Halogen Bonding at the Active Sites of Human Cathepsin L and Mek1 Kinase: Efficient Interactions in Different Environments.
Chemmedchem, 6, 2011
2Y5G
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BU of 2y5g by Molmil
FACTOR XA - CATION INHIBITOR COMPLEX
Descriptor: 3-[(3AS,4R,5S,8AS,8BR)-4-[5-(5-CHLOROTHIOPHEN-2-YL)-1,3-OXAZOL-2-YL]-1,3-DIOXO-4,6,7,8,8A,8B-HEXAHYDRO-3AH-PYRROLO[3,4-A]PYRROLIZIN-2-YL]PROPYL-TRIMETHYL-AZANIUM, ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN, ...
Authors:Banner, D.W, Salonen, L.M, Holland, M.C, Haap, W, Benz, J, Diederich, F.
Deposit date:2011-01-13
Release date:2011-12-28
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.29 Å)
Cite:Molecular Recognition at the Active Site of Factor Xa: Cation-Pi Interactions, Stacking on Planar Peptide Surfaces, and Replacement of Structural Water.
Chemistry, 18, 2012
2XU4
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BU of 2xu4 by Molmil
CATHEPSIN L WITH A NITRILE INHIBITOR
Descriptor: (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(4-fluorophenyl)cyclopropyl]carbonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide, CATHEPSIN L1, GLYCEROL
Authors:Banner, D.W, Benz, J.M, Haap, W.
Deposit date:2010-10-14
Release date:2011-01-12
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.12 Å)
Cite:Systematic Investigation of Halogen Bonding in Protein-Ligand Interactions.
Angew.Chem.Int.Ed.Engl., 50, 2011
2XU5
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BU of 2xu5 by Molmil
CATHEPSIN L WITH A NITRILE INHIBITOR
Descriptor: (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(4-methylphenyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide, CATHEPSIN L1, CITRATE ANION, ...
Authors:Banner, D.W, Benz, J.M, Haap, W.
Deposit date:2010-10-14
Release date:2011-01-12
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Systematic Investigation of Halogen Bonding in Protein-Ligand Interactions.
Angew.Chem.Int.Ed.Engl., 50, 2011
2Y5F
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BU of 2y5f by Molmil
FACTOR XA - CATION INHIBITOR COMPLEX
Descriptor: (3AS,4R,5S,8AS,8BR)-4-[5-(5-CHLOROTHIOPHEN-2-YL)-1,2-OXAZOL-3-YL]-2-[3-[1-(2-HYDROXYETHYL)PYRROLIDIN-1-IUM-1-YL]PROPYL]-4,6,7,8,8A,8B-HEXAHYDRO-3AH-PYRROLO[3,4-A]PYRROLIZINE-1,3-DIONE, ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN, ...
Authors:Banner, D.W, Salonen, L.M, Holland, M.C, Haap, W, Benz, J, Diederich, F.
Deposit date:2011-01-13
Release date:2011-12-28
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.29 Å)
Cite:Molecular Recognition at the Active Site of Factor Xa: Cation-Pi Interactions, Stacking on Planar Peptide Surfaces, and Replacement of Structural Water.
Chemistry, 18, 2012
2XU3
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BU of 2xu3 by Molmil
CATHEPSIN L WITH A NITRILE INHIBITOR
Descriptor: (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(5-chlorothiophen-2-yl)cyclopropyl]carbonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CATHEPSIN L1, ...
Authors:Banner, D.W, Benz, J.M, Haap, W.
Deposit date:2010-10-14
Release date:2011-01-12
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (0.9 Å)
Cite:Systematic Investigation of Halogen Bonding in Protein-Ligand Interactions.
Angew.Chem.Int.Ed.Engl., 50, 2011
2Y5H
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BU of 2y5h by Molmil
FACTOR XA - CATION INHIBITOR COMPLEX
Descriptor: 3-[(3AS,4R,5S,8AS,8BR)-4-[2-(5-CHLOROTHIOPHEN-2-YL)-1,3-OXAZOL-4-YL]-1,3-DIOXO-4,6,7,8,8A,8B-HEXAHYDRO-3AH-PYRROLO[3,4-A]PYRROLIZIN-2-YL]PROPYL-TRIMETHYL-AZANIUM, ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN, ...
Authors:Banner, D.W, Salonen, L.M, Holland, M.C, Haap, W, Benz, J, Diederich, F.
Deposit date:2011-01-13
Release date:2011-12-28
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.33 Å)
Cite:Molecular Recognition at the Active Site of Factor Xa: Cation-Pi Interactions, Stacking on Planar Peptide Surfaces, and Replacement of Structural Water.
Chemistry, 18, 2012
1YIW
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BU of 1yiw by Molmil
X-ray Crystal Structure of a Chemically Synthesized Ubiquitin
Descriptor: CADMIUM ION, CHLORIDE ION, Ubiquitin
Authors:Bang, D, Makhatadze, G.I, Tereshko, V, Kossiakoff, A.A, Kent, S.B.
Deposit date:2005-01-13
Release date:2005-06-14
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.39 Å)
Cite:X-ray Crystal Structure of a Chemically Synthesized [D-Gln35]Ubiquitin
Angew.Chem.Int.Ed.Engl., 44, 2005

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