2BOK
 
 | | Factor Xa - cation | | Descriptor: | COAGULATION FACTOR X, SODIUM ION, [AMINO (4-{(3AS,4R,8AS,8BR)-1,3-DIOXO-2- [3-(TRIMETHYLAMMONIO) PROPYL]DECAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL}PHENYL) METHYLENE]AMMONIUM | | Authors: | Morgenthaler, M, Schaerer, K, Paulini, R, Obst-Sander, U, Banner, D.W, Schlatter, D, Benz, J, Stihle, M, Diederich, F. | | Deposit date: | 2005-04-12 | | Release date: | 2005-06-16 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Quantification of Cation-Pi Interactions in Protein-Ligand Complexes: Crystal-Structure Analysis of Factor Xa Bound to a Quaternary Ammonium Ion Ligand
Angew.Chem.Int.Ed.Engl., 44, 2005
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2Y5F
 | | 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
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2Y5H
 | | 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
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2Y5G
 | | 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
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1JR4
 | | CATECHOL O-METHYLTRANSFERASE BISUBSTRATE-INHIBITOR COMPLEX | | Descriptor: | CATECHOL O-METHYLTRANSFERASE, SOLUBLE FORM, MAGNESIUM ION, ... | | Authors: | Ruf, A, Stihle, M. | | Deposit date: | 2001-08-10 | | Release date: | 2002-08-10 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.63 Å) | | Cite: | X-ray Crystal Structure of a Bisubstrate Inhibitor Bound to the Enzyme Catechol-O-methyltransferase: A Dramatic Effect of Inhibitor Preorganization on Binding Affinity.
Angew.Chem.Int.Ed.Engl., 40, 2001
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2VF3
 | | Aquifex aeolicus IspE in complex with ligand | | Descriptor: | 4-DIPHOSPHOCYTIDYL-2C-METHYL-D-ERYTHRITOL KINASE, BROMIDE ION, CHLORIDE ION, ... | | Authors: | Alphey, M.S, Hunter, W.N. | | Deposit date: | 2007-10-30 | | Release date: | 2008-11-25 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Inhibitors of the Kinase Ispe: Structure-Activity Relationships and Co-Crystal Structure Analysis.
Org.Biomol.Chem., 6, 2008
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2V2Q
 | | IspE in complex with ligand | | Descriptor: | 4-AMINO-1-(5-{[3-(1H-BENZIMIDAZOL-2-YL)PROPANOYL]AMINO}-5-DEOXY-ALPHA-L-LYXOFURANOSYL)PYRIMIDIN-2(1H)-ONE, 4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL KINASE, BROMIDE ION, ... | | Authors: | Alphey, M.S, Hunter, W.N. | | Deposit date: | 2007-06-06 | | Release date: | 2007-06-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Synthesis and Characterization of Cytidine Derivatives that Inhibit the Kinase Ispe of the Non-Mevalonate Pathway for Isoprenoid Biosynthesis.
Chemmedchem, 3, 2008
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4AXL
 | | HUMAN CATHEPSIN L APO FORM WITH ZN | | Descriptor: | ACETATE ION, CATHEPSIN L1, GLYCEROL, ... | | Authors: | Banner, D.W, Benz, J. | | Deposit date: | 2012-06-13 | | Release date: | 2013-05-08 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Optimization of Triazine Nitriles as Rhodesain Inhibitors: Structure-Activity Relationships, Bioisosteric Imidazopyridine Nitriles, and X-Ray Crystal Structure Analysis with Human Cathepsin L
Chemmedchem, 8, 2013
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5I09
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5I06
 | | tRNA-guanine Transglycosylase (TGT) in co-crystallized complex with 6-Amino-4-[2-(4-methoxyphenyl)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | Descriptor: | 1,2-ETHANEDIOL, 6-AMINO-4-[2-(4-METHOXYPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, GLYCEROL, ... | | Authors: | Ehrmann, F.R, Heine, A, Klebe, G. | | Deposit date: | 2016-02-03 | | Release date: | 2017-02-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Co-crystallization, Isothermal titration calorimetry and nanoESI-MS reveal dimer disturbing inhibitors
To be Published
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1S39
 | | CRYSTAL STRUCTURE OF TGT IN COMPLEX WITH 2-aminoquinazolin-4(3H)-one | | Descriptor: | 2-AMINOQUINAZOLIN-4(3H)-ONE, ZINC ION, tRNA guanine transglycosylase | | Authors: | Brenk, R, Meyer, E.A, Reuter, K, Garcia, G.A, Stubbs, M.T, Klebe, G. | | Deposit date: | 2004-01-12 | | Release date: | 2004-11-16 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Synthesis and In Vitro Evaluation of 2-Aminoquinazolin-4(3H)-one-Based Inhibitors for tRNA-Guanine Transglycosylase (TGT)
HELV.CHIM.ACTA, 87, 2004
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4FPS
 | | tRNA-Guanine Transglycosylase in complex with adamantyl-substituted lin-benzoguanine ligand | | Descriptor: | 6-amino-2-(methylamino)-4-(2-{[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-ylmethyl]amino}ethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Immekus, F, Klebe, G. | | Deposit date: | 2012-06-22 | | Release date: | 2013-07-24 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Studies on TGT homodimer interface
To be Published
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4FR6
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2YC5
 | | Inhibitors of the herbicidal target IspD | | Descriptor: | 2-C-METHYL-D-ERYTHRITOL 4-PHOSPHATE CYTIDYLYLTRANSFERASE, CHLOROPLASTIC, 5-chloro-7-hydroxy-6-(phenylmethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile, ... | | Authors: | Hoeffken, H.W. | | Deposit date: | 2011-03-11 | | Release date: | 2011-08-24 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Inhibitors of the Herbicidal Target Ispd: Allosteric Site Binding.
Angew.Chem.Int.Ed.Engl., 50, 2011
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2YCM
 | | Inhibitors of herbicidal target IspD | | Descriptor: | 2-C-METHYL-D-ERYTHRITOL 4-PHOSPHATE CYTIDYLYLTRANSFERASE, CHLOROPLASTIC, 6-BENZYL-5-CHLORO-7-HYDROXYPYRAZOLO[1,5-A]PYRIMIDINE-3-CARBOXYLIC ACID, ... | | Authors: | Hoeffken, H.W. | | Deposit date: | 2011-03-16 | | Release date: | 2011-08-24 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Inhibitors of the Herbicidal Target Ispd: Allosteric Site Binding.
Angew.Chem.Int.Ed.Engl., 50, 2011
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4UJA
 | | Protein Kinase A in complex with an Inhibitor | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 7-{(3S,4R)-4-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}quinazolin-4(3H)-one, BROMIDE ION, ... | | Authors: | Alam, K.A, Engh, R.A. | | Deposit date: | 2015-04-09 | | Release date: | 2016-04-13 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Addressing the Glycine-Rich Loop of Protein Kinases by a Multi-Facetted Interaction Network: Inhibition of Pka and a Pkb Mimic.
Chemistry, 22, 2016
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4UJ2
 | | Protein Kinase A in complex with an Inhibitor | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 7-[(3S,4R)-4-(3-iodanylphenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, ... | | Authors: | Alam, K.A, Engh, R.A. | | Deposit date: | 2015-04-07 | | Release date: | 2016-04-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.019 Å) | | Cite: | Addressing the Glycine-Rich Loop of Protein Kinases by a Multi-Facetted Interaction Network: Inhibition of Pka and a Pkb Mimic.
Chemistry, 22, 2016
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4UJB
 | | Protein Kinase A in complex with an Inhibitor | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 7-[(3S,4R)-4-(3-fluorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, ... | | Authors: | Alam, K.A, Engh, R.A. | | Deposit date: | 2015-04-09 | | Release date: | 2016-04-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.949 Å) | | Cite: | Addressing the Glycine-Rich Loop of Protein Kinases by a Multi-Facetted Interaction Network: Inhibition of Pka and a Pkb Mimic.
Chemistry, 22, 2016
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4UJ9
 | | Protein Kinase A in complex with an Inhibitor | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 7-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Alam, K.A, Engh, R.A. | | Deposit date: | 2015-04-09 | | Release date: | 2016-04-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Addressing the Glycine-Rich Loop of Protein Kinases by a Multi-Facetted Interaction Network: Inhibition of Pka and a Pkb Mimic.
Chemistry, 22, 2016
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4UJ1
 | | Protein Kinase A in complex with an Inhibitor | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 7-[(3S,4R)-4-(3-chlorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, ... | | Authors: | Alam, K.A, Engh, R.A. | | Deposit date: | 2015-04-07 | | Release date: | 2016-04-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.768 Å) | | Cite: | Addressing the Glycine-Rich Loop of Protein Kinases by a Multi-Facetted Interaction Network: Inhibition of Pka and a Pkb Mimic.
Chemistry, 22, 2016
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3HVI
 | | Rat catechol O-methyltransferase in complex with a catechol-type, N6-ethyladenine-containing bisubstrate inhibitor | | Descriptor: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, CHLORIDE ION, Catechol O-methyltransferase, ... | | Authors: | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | | Deposit date: | 2009-06-16 | | Release date: | 2009-10-13 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Molecular recognition at the active site of catechol-o-methyltransferase: energetically favorable replacement of a water molecule imported by a bisubstrate inhibitor.
Angew.Chem.Int.Ed.Engl., 48, 2009
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3HVJ
 | | Rat catechol O-methyltransferase in complex with a catechol-type, N6-propyladenine-containing bisubstrate inhibitor | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, Catechol O-methyltransferase, ... | | Authors: | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | | Deposit date: | 2009-06-16 | | Release date: | 2009-10-13 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Molecular recognition at the active site of catechol-o-methyltransferase: energetically favorable replacement of a water molecule imported by a bisubstrate inhibitor.
Angew.Chem.Int.Ed.Engl., 48, 2009
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3HVK
 | | Rat catechol O-methyltransferase in complex with a catechol-type, purine-containing bisubstrate inhibitor - humanized form | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CHLORIDE ION, Catechol O-methyltransferase, ... | | Authors: | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | | Deposit date: | 2009-06-16 | | Release date: | 2009-10-13 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Molecular recognition at the active site of catechol-o-methyltransferase: energetically favorable replacement of a water molecule imported by a bisubstrate inhibitor.
Angew.Chem.Int.Ed.Engl., 48, 2009
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4FR1
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4FSA
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