1A3L
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5DR8
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![BU of 5dr8 by Molmil](/molmil-images/mine/5dr8) | Endothiapepsin in complex with fragment 330 | Descriptor: | 2-chlorobenzohydrazide, ACETATE ION, Endothiapepsin, ... | Authors: | Heine, A, Knoerlein, A, Schiebel, J, Klebe, G. | Deposit date: | 2015-09-15 | Release date: | 2016-09-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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1JCJ
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![BU of 1jcj by Molmil](/molmil-images/mine/1jcj) | OBSERVATION OF COVALENT INTERMEDIATES IN AN ENZYME MECHANISM AT ATOMIC RESOLUTION | Descriptor: | 1-HYDROXY-PENTANE-3,4-DIOL-5-PHOSPHATE, DEOXYRIBOSE-PHOSPHATE ALDOLASE | Authors: | Heine, A, DeSantis, G, Luz, J.G, Mitchell, M, Wong, C.-H, Wilson, I.A. | Deposit date: | 2001-06-09 | Release date: | 2001-10-31 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Observation of covalent intermediates in an enzyme mechanism at atomic resolution. Science, 294, 2001
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1JCL
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![BU of 1jcl by Molmil](/molmil-images/mine/1jcl) | OBSERVATION OF COVALENT INTERMEDIATES IN AN ENZYME MECHANISM AT ATOMIC RESOLUTION | Descriptor: | 1-HYDROXY-PENTANE-3,4-DIOL-5-PHOSPHATE, DEOXYRIBOSE-PHOSPHATE ALDOLASE | Authors: | Heine, A, DeSantis, G, Luz, J.G, Mitchell, M, Wong, C.-H, Wilson, I.A. | Deposit date: | 2001-06-09 | Release date: | 2001-10-31 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Observation of covalent intermediates in an enzyme mechanism at atomic resolution. Science, 294, 2001
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5DR7
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![BU of 5dr7 by Molmil](/molmil-images/mine/5dr7) | Endothiapepsin in complex with fragment 311 | Descriptor: | (2R)-3-cyclopropyl-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one, ACETATE ION, Endothiapepsin, ... | Authors: | Heine, A, Schiebel, J, Klebe, G. | Deposit date: | 2015-09-15 | Release date: | 2016-09-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.234 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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1MEX
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1P1X
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4MZQ
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4MTU
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![BU of 4mtu by Molmil](/molmil-images/mine/4mtu) | beta-Alanyl-CoA:Ammonia Lyase from Clostridium propionicum | Descriptor: | Beta-alanyl-CoA:ammonia lyase 2, SULFATE ION, ZINC ION | Authors: | Heine, A, Reuter, K. | Deposit date: | 2013-09-20 | Release date: | 2014-03-26 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (0.97 Å) | Cite: | High resolution crystal structure of Clostridium propionicum beta-alanyl-CoA:ammonia lyase, a new member of the "hot dog fold" protein superfamily. Proteins, 82, 2014
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1AXT
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5UTI
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![BU of 5uti by Molmil](/molmil-images/mine/5uti) | Crystal Structure of TGT in complex with fragment in preQ1 pocket | Descriptor: | DIMETHYL SULFOXIDE, L-CANAVANINE, Queuine tRNA-ribosyltransferase, ... | Authors: | Hassaan, E, Heine, A, Klebe, G. | Deposit date: | 2017-02-15 | Release date: | 2018-03-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | Fragments as Novel Starting Points for tRNA-Guanine Transglycosylase Inhibitors Found by Alternative Screening Strategies. Chemmedchem, 15, 2020
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4IPP
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5JZY
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![BU of 5jzy by Molmil](/molmil-images/mine/5jzy) | Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(4-carbamimidoylbenzyl)pyrrolidine-2-carboxamide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-cyclohexyl-D-alanyl-N-[(4-carbamimidoylphenyl)methyl]-L-prolinamide, DIMETHYL SULFOXIDE, ... | Authors: | Sandner, A, Heine, A, Klebe, G. | Deposit date: | 2016-05-17 | Release date: | 2017-06-07 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.27 Å) | Cite: | Strategies for Late-Stage Optimization: Profiling Thermodynamics by Preorganization and Salt Bridge Shielding. J.Med.Chem., 62, 2019
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5JSV
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![BU of 5jsv by Molmil](/molmil-images/mine/5jsv) | tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 6-amino-2-((((3aR,4R,6R,6aR)-6-methoxy-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methyl)amino)-1H-imidazo[4,5-g]quinazolin-8(7H)-one | Descriptor: | CHLORIDE ION, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Ehrmann, F.R, Nguyen, D, Heine, A, Klebe, G. | Deposit date: | 2016-05-09 | Release date: | 2017-05-24 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | Application of carbohydrates based lin-benzoguanines in a solvent-exposed subpocket of the tRNA-modifying Enzyme TGT To be Published
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1JGU
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![BU of 1jgu by Molmil](/molmil-images/mine/1jgu) | STRUCTURAL BASIS FOR DISFAVORED ELIMINATION REACTION IN CATALYTIC ANTIBODY 1D4 | Descriptor: | (2-AMINO-3-PHENYL-BICYCLO[2.2.1]HEPT-2-YL)-PHENYL-METHANONE, Antibody Heavy Chain, Antibody Light Chain, ... | Authors: | Larsen, N.A, Heine, A, Crane, L, Cravatt, B.F, Lerner, R.A, Wilson, I.A. | Deposit date: | 2001-06-26 | Release date: | 2001-12-05 | Last modified: | 2018-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural basis for a disfavored elimination reaction in catalytic antibody 1D4. J.Mol.Biol., 314, 2001
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1JGV
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![BU of 1jgv by Molmil](/molmil-images/mine/1jgv) | STRUCTURAL BASIS FOR DISFAVORED ELIMINATION REACTION IN CATALYTIC ANTIBODY 1D4 | Descriptor: | Antibody Heavy Chain, Antibody Light Chain | Authors: | Larsen, N.A, Heine, A, Crane, L, Cravatt, B.F, Lerner, R.A, Wilson, I.A. | Deposit date: | 2001-06-26 | Release date: | 2001-12-05 | Last modified: | 2018-01-31 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structural basis for a disfavored elimination reaction in catalytic antibody 1D4. J.Mol.Biol., 314, 2001
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2IKI
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![BU of 2iki by Molmil](/molmil-images/mine/2iki) | Human aldose reductase complexed with halogenated IDD-type inhibitor | Descriptor: | (2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Steuber, H, Koch, C, Heine, A, Klebe, G. | Deposit date: | 2006-10-02 | Release date: | 2007-05-01 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Structural and Thermodynamic Study on Aldose Reductase: Nitro-substituted Inhibitors with Strong Enthalpic Binding Contribution J.Mol.Biol., 368, 2007
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2IKG
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![BU of 2ikg by Molmil](/molmil-images/mine/2ikg) | Aldose reductase complexed with nitrophenyl-oxadiazol type inhibitor at 1.43 A | Descriptor: | 4-[3-(3-NITROPHENYL)-1,2,4-OXADIAZOL-5-YL]BUTANOIC ACID, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Steuber, H, Koch, C, Heine, A, Klebe, G. | Deposit date: | 2006-10-02 | Release date: | 2007-05-01 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Structural and Thermodynamic Study on Aldose Reductase: Nitro-substituted Inhibitors with Strong Enthalpic Binding Contribution J.Mol.Biol., 368, 2007
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3EMR
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3EOU
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![BU of 3eou by Molmil](/molmil-images/mine/3eou) | tRNA-guanine transglycosylase in complex with 6-amino-4-(2-hydroxyethyl)-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | Descriptor: | 6-amino-4-(2-hydroxyethyl)-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Ritschel, T, Heine, A, Klebe, G. | Deposit date: | 2008-09-29 | Release date: | 2009-09-15 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | How to Replace the Residual Solvation Shell of Polar Active Site Residues to Achieve Nanomolar Inhibition of tRNA-Guanine Transglycosylase Chemmedchem, 4, 2009
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3EOS
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![BU of 3eos by Molmil](/molmil-images/mine/3eos) | tRNA-guanine transglycosylase in complex with 6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | Descriptor: | 6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | Authors: | Ritschel, T, Heine, A, Klebe, G. | Deposit date: | 2008-09-29 | Release date: | 2009-09-15 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | How to Replace the Residual Solvation Shell of Polar Active Site Residues to Achieve Nanomolar Inhibition of tRNA-Guanine Transglycosylase Chemmedchem, 4, 2009
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3EQ0
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![BU of 3eq0 by Molmil](/molmil-images/mine/3eq0) | Thrombin Inhibitor | Descriptor: | (2S)-N-[[2-(aminomethyl)-5-chloro-phenyl]methyl]-1-[(2R)-5-carbamimidamido-2-(phenylmethylsulfonylamino)pentanoyl]pyrrolidine-2-carboxamide, Hirudin variant-1, SODIUM ION, ... | Authors: | Baum, B, Heine, A, Klebe, G, Steinmetzer, T. | Deposit date: | 2008-09-30 | Release date: | 2009-08-18 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Thrombin Inhibition To be Published
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8CNP
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8CNF
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8A4N
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