4NAI
 
 | | Arabidopsis thaliana IspD apo | | Descriptor: | 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, chloroplastic, CADMIUM ION, ... | | Authors: | Kunfermann, A, Witschel, M, Illarionov, B, Martin, R, Rottmann, M, Hoffken, H.W, Seet, M, Eisenreich, W, Knolker, H.-J, Fischer, M, Bacher, A, Groll, M, Diederich, F. | | Deposit date: | 2013-10-22 | | Release date: | 2014-01-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Pseudilins: Halogenated, Allosteric Inhibitors of the Non-Mevalonate Pathway Enzyme IspD.
Angew.Chem.Int.Ed.Engl., 53, 2014
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4NAK
 | | Arabidopsis thaliana IspD in complex with pentabromo-pseudilin | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, chloroplastic, ... | | Authors: | Kunfermann, A, Witschel, M, Illarionov, B, Martin, R, Rottmann, M, Hoffken, H.W, Seet, M, Eisenreich, W, Knolker, H.-J, Fischer, M, Bacher, A, Groll, M, Diederich, F. | | Deposit date: | 2013-10-22 | | Release date: | 2014-01-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Pseudilins: Halogenated, Allosteric Inhibitors of the Non-Mevalonate Pathway Enzyme IspD.
Angew.Chem.Int.Ed.Engl., 53, 2014
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4NAN
 | | Arabidopsis thaliana IspD in complex with tetrabromo-pseudilin | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, chloroplastic, ... | | Authors: | Kunfermann, A, Witschel, M, Illarionov, B, Martin, R, Rottmann, M, Hoffken, H.W, Seet, M, Eisenreich, W, Knolker, H.-J, Fischer, M, Bacher, A, Groll, M, Diederich, F. | | Deposit date: | 2013-10-22 | | Release date: | 2014-01-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Pseudilins: Halogenated, Allosteric Inhibitors of the Non-Mevalonate Pathway Enzyme IspD.
Angew.Chem.Int.Ed.Engl., 53, 2014
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4NEV
 | | Crystal structure of Trypanothione Reductase from Trypanosoma brucei in complex with inhibitor EP127 (5-{5-[1-(PYRROLIDIN-1-YL)CYCLOHEXYL]-1,3-THIAZOL-2-YL}-1H-INDOLE) | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Persch, E, Bryson, S, Pai, E.F, Krauth-Siegel, R.L, Diederich, F. | | Deposit date: | 2013-10-30 | | Release date: | 2014-05-14 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Binding to large enzyme pockets: small-molecule inhibitors of trypanothione reductase.
Chemmedchem, 9, 2014
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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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5MAJ
 | | CATHEPSIN L IN COMPLEX WITH 4-[cyclopentyl(imidazo[1,2-a]pyridin-2-ylmethyl)amino]-6-morpholino-1,3,5-triazine-2-carbonitrile | | Descriptor: | 1,2-ETHANEDIOL, Cathepsin L1, ~{N}-cyclopentyl-~{N}-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(iminomethyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine | | Authors: | Kuglstatter, A, Stihle, M, Benz, J. | | Deposit date: | 2016-11-03 | | Release date: | 2017-01-11 | | Last modified: | 2017-02-22 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Inhibition of the Cysteine Protease Human Cathepsin L by Triazine Nitriles: AmideHeteroarene pi-Stacking Interactions and Chalcogen Bonding in the S3 Pocket.
ChemMedChem, 12, 2017
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5MAE
 | | CATHEPSIN L IN COMPLEX WITH (2S,4R)-4-(2-Chloro-4-methoxy-benzenesulfonyl)-1-[3-(5-chloro-pyridin-2-yl)-azetidine-3-carbonyl]-pyrrolidine-2-car boxylic acid (1-cyano-cyclopropyl)-amide | | Descriptor: | 1,2-ETHANEDIOL, Cathepsin L1, [4-[cyclopentyl(pyrazin-2-ylmethyl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methylideneazanide | | Authors: | Kuglstatter, A, Stihle, M, Benz, J. | | Deposit date: | 2016-11-03 | | Release date: | 2017-01-11 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Inhibition of the Cysteine Protease Human Cathepsin L by Triazine Nitriles: AmideHeteroarene pi-Stacking Interactions and Chalcogen Bonding in the S3 Pocket.
ChemMedChem, 12, 2017
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4TN4
 | | Crystal structure of ternary complex of Plasmodium vivax SHMT with glycine and a novel pyrazolopyran 33G: (4S)-6-amino-4-(5-cyano-3'-fluorobiphenyl-3-yl)-4-cyclobutyl-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile | | Descriptor: | (4S)-6-amino-4-(5-cyano-3'-fluorobiphenyl-3-yl)-4-cyclobutyl-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | | Authors: | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Witschel, M.C. | | Deposit date: | 2014-06-03 | | Release date: | 2015-03-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Inhibitors of Plasmodial Serine Hydroxymethyltransferase (SHMT): Cocrystal Structures of Pyrazolopyrans with Potent Blood- and Liver-Stage Activities.
J.Med.Chem., 58, 2015
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4TMR
 | | Crystal structure of ternary complex of Plasmodium vivax SHMT with glycine and a novel pyrazolopyran 99S: methyl 5-{3-[(4S)-6-amino-5-cyano-3-methyl-4-(propan-2-yl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-5-cyanophenyl}thiophene-2-carboxylate . | | Descriptor: | CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], Serine hydroxymethyltransferase, ... | | Authors: | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Witschel, M.C. | | Deposit date: | 2014-06-02 | | Release date: | 2015-03-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Inhibitors of Plasmodial Serine Hydroxymethyltransferase (SHMT): Cocrystal Structures of Pyrazolopyrans with Potent Blood- and Liver-Stage Activities.
J.Med.Chem., 58, 2015
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3NWE
 | | Rat COMT in complex with a methylated desoxyribose bisubstrate-containing inhibitor avoids hydroxyl group | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-(4-fluorophenyl)-2,3-dihydroxy-N-[(E)-3-[(2R,3R,4R,5R)-4-hydroxy-3-methyl-5-[6-(propylamino)purin-9-yl]oxolan-2-yl]prop-2-enyl]benzamide, CHLORIDE ION, ... | | Authors: | Ehler, A, Schlatter, D, Stihle, M, Benz, J, Rudolph, M.G. | | Deposit date: | 2010-07-09 | | Release date: | 2011-08-03 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Catechol-O-methyltransferase in complex with substituted 3'-deoxyribose bisubstrate inhibitors
Acta Crystallogr.,Sect.D, 68, 2012
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6RKQ
 | | Crystal Structure of TGT in complex with N2-methyl-8-(prop-1-yn-1-yl)-3H,7H,8H-imidazo[4,5-g]quinazoline-2,6-diamine | | Descriptor: | (8~{R})-~{N}2-methyl-8-prop-1-ynyl-7,8-dihydro-3~{H}-imidazo[4,5-g]quinazoline-2,6-diamine, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Hassaan, E, Heine, A, Klebe, G. | | Deposit date: | 2019-04-30 | | Release date: | 2020-06-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.665 Å) | | Cite: | Fragment Screening Hit Draws Attention to a Novel Transient Pocket Adjacent to the Recognition Site of the tRNA-Modifying Enzyme TGT.
J.Med.Chem., 63, 2020
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6RKT
 | | Crystal Structure of TGT in complex with N2-methyl-1H,7H,8H-imidazo[4,5-g]quinazoline-2,6-diamine | | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Hassaan, E, Heine, A, Klebe, G. | | Deposit date: | 2019-04-30 | | Release date: | 2020-06-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.746 Å) | | Cite: | Fragment Screening Hit Draws Attention to a Novel Transient Pocket Adjacent to the Recognition Site of the tRNA-Modifying Enzyme TGT.
J.Med.Chem., 63, 2020
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7APM
 | | tRNA-guanine transglycosylase H319C mutant spin-labeled with MTSL. | | Descriptor: | CHLORIDE ION, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Nguyen, D, Heine, A, Klebe, G. | | Deposit date: | 2020-10-18 | | Release date: | 2020-10-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Unraveling a Ligand-Induced Twist of a Homodimeric Enzyme by Pulsed Electron-Electron Double Resonance.
Angew.Chem.Int.Ed.Engl., 60, 2021
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7APL
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3SM0
 | | tRNA-Guanine Transglycosylase in complex with lin-Benzohypoxanthine Inhibitor | | Descriptor: | 4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Klebe, G, Immekus, F, Heine, A. | | Deposit date: | 2011-06-27 | | Release date: | 2012-06-27 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | From lin-Benzoguanines to lin-Benzohypoxanthines as Ligands for Zymomonas mobilis tRNA-Guanine Transglycosylase: Replacement of Protein-Ligand Hydrogen Bonding by Importing Water Clusters.
Chemistry, 18, 2012
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3S1G
 | | tRNA-Guanine Transglycosylase in complex with lin-Benzohypoxanthine Inhibitor | | Descriptor: | 2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Klebe, G, Immekus, F, Heine, A. | | Deposit date: | 2011-05-15 | | Release date: | 2012-05-16 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | From lin-Benzoguanines to lin-Benzohypoxanthines as Ligands for Zymomonas mobilis tRNA-Guanine Transglycosylase: Replacement of Protein-Ligand Hydrogen Bonding by Importing Water Clusters.
Chemistry, 18, 2012
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4LBU
 | | tRNA guanine transglycosylase (TGT) in complex with Furanoside-Based lin-Benzoguanine 2 | | Descriptor: | CHLORIDE ION, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Ehrmann, F.R, Heine, A, Klebe, G. | | Deposit date: | 2013-06-21 | | Release date: | 2014-12-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | Replacement of Water Molecules in a Phosphate Binding Site by Furanoside-Appended lin-Benzoguanine Ligands of tRNA-Guanine Transglycosylase (TGT).
Chemistry, 21, 2015
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4KWO
 | | tRNA guanine transglycosylase (TGT) in complex with Furanoside-Based lin-Benzoguanine 3 | | Descriptor: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ... | | Authors: | Ehrmann, F.R, Heine, A, Klebe, G. | | Deposit date: | 2013-05-24 | | Release date: | 2014-12-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Replacement of Water Molecules in a Phosphate Binding Site by Furanoside-Appended lin-Benzoguanine Ligands of tRNA-Guanine Transglycosylase (TGT).
Chemistry, 21, 2015
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4LEQ
 | | tRNA guanine transglycosylase (TGT) in complex with Furanoside-Based lin-Benzoguanine 1 | | Descriptor: | CHLORIDE ION, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Ehrmann, F.R, Heine, A, Klebe, G. | | Deposit date: | 2013-06-26 | | Release date: | 2014-12-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.405 Å) | | Cite: | Replacement of Water Molecules in a Phosphate Binding Site by Furanoside-Appended lin-Benzoguanine Ligands of tRNA-Guanine Transglycosylase (TGT).
Chemistry, 21, 2015
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3TLL
 | | tRNA-Guanine Transglycosylase in complex with N-Ethyl-lin-benzoguanine Inhibitor | | Descriptor: | 6-(ethylamino)-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Klebe, G, Immekus, F, Heine, A. | | Deposit date: | 2011-08-30 | | Release date: | 2012-07-18 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | From lin-Benzoguanines to lin-Benzohypoxanthines as Ligands for Zymomonas mobilis tRNA-Guanine Transglycosylase: Replacement of Protein-Ligand Hydrogen Bonding by Importing Water Clusters.
Chemistry, 18, 2012
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5EGR
 | | tRNA guanine transglycosylase (TGT) in complex with an Immucillin derivative | | Descriptor: | 1,2-ETHANEDIOL, 2-azanyl-7-[(2~{S},3~{R},5~{S})-5-(hydroxymethyl)-3-oxidanyl-pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one, GLYCEROL, ... | | Authors: | Ehrmann, F.R, Heine, A, Klebe, G. | | Deposit date: | 2015-10-27 | | Release date: | 2016-11-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Synthesis of an Immucillin Derivative as a Class of tRNA-Guanine Transglycosylase Inhibitors: Exploration of a Transition State Analogous Binding Mode
To be Published
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6EZP
 | | CATHEPSIN L IN COMPLEX WITH (3S,14E)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide | | Descriptor: | (3~{S},14~{E})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide, Cathepsin L1, GLYCEROL | | Authors: | Banner, D.W, Benz, J, Kuglstatter, A. | | Deposit date: | 2017-11-16 | | Release date: | 2018-04-11 | | Last modified: | 2018-05-09 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
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6EXO
 | | Crystal Structure of Rhodesain in complex with a Macrolactam Inhibitor | | Descriptor: | (3~{S},14~{E})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide, 1,2-ETHANEDIOL, Cysteine protease | | Authors: | Dietzel, U, Kisker, C. | | Deposit date: | 2017-11-08 | | Release date: | 2018-04-11 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
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6EZX
 | | CATHEPSIN L IN COMPLEX WITH (3S,14E)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-17-oxa-4-azatricyclo[16.2.2.06,11]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide | | Descriptor: | (3~{S},14~{E})-19-chloranyl-~{N}-[1-(iminomethyl)cyclopropyl]-5-oxidanylidene-17-oxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide, Cathepsin L1 | | Authors: | Banner, D.W, Benz, J, Kuglstatter, A. | | Deposit date: | 2017-11-16 | | Release date: | 2018-04-11 | | Last modified: | 2018-05-09 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
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6EX8
 | | Crystal Structure of Rhodesain in complex with a Macrolactam Inhibitor | | Descriptor: | (3~{S})-~{N}-[1-(aminomethyl)cyclopropyl]-19-chloranyl-5-oxidanylidene-9-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide, 1,2-ETHANEDIOL, Cysteine protease | | Authors: | Dietzel, U, Kisker, C. | | Deposit date: | 2017-11-07 | | Release date: | 2018-04-11 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
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