4NEW
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![BU of 4new by Molmil](/molmil-images/mine/4new) | Crystal structure of Trypanothione Reductase from Trypanosoma cruzi in complex with inhibitor EP127 (5-{5-[1-(PYRROLIDIN-1-YL)CYCLOHEXYL]-1,3-THIAZOL-2-YL}-1H-INDOLE) | 分子名称: | 5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole, FLAVIN-ADENINE DINUCLEOTIDE, Trypanothione reductase, ... | 著者 | Persch, E, Bryson, S, Pai, E.F, Krauth-Siegel, R.L, Diederich, F. | 登録日 | 2013-10-30 | 公開日 | 2014-05-14 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Binding to large enzyme pockets: small-molecule inhibitors of trypanothione reductase. Chemmedchem, 9, 2014
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2Y5F
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![BU of 2y5f by Molmil](/molmil-images/mine/2y5f) | FACTOR XA - CATION INHIBITOR COMPLEX | 分子名称: | (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, ... | 著者 | Banner, D.W, Salonen, L.M, Holland, M.C, Haap, W, Benz, J, Diederich, F. | 登録日 | 2011-01-13 | 公開日 | 2011-12-28 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.29 Å) | 主引用文献 | 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
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![BU of 2y5h by Molmil](/molmil-images/mine/2y5h) | FACTOR XA - CATION INHIBITOR COMPLEX | 分子名称: | 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, ... | 著者 | Banner, D.W, Salonen, L.M, Holland, M.C, Haap, W, Benz, J, Diederich, F. | 登録日 | 2011-01-13 | 公開日 | 2011-12-28 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.33 Å) | 主引用文献 | 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
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![BU of 2y5g by Molmil](/molmil-images/mine/2y5g) | FACTOR XA - CATION INHIBITOR COMPLEX | 分子名称: | 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, ... | 著者 | Banner, D.W, Salonen, L.M, Holland, M.C, Haap, W, Benz, J, Diederich, F. | 登録日 | 2011-01-13 | 公開日 | 2011-12-28 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.29 Å) | 主引用文献 | 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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4GH3
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![BU of 4gh3 by Molmil](/molmil-images/mine/4gh3) | |
4GKT
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![BU of 4gkt by Molmil](/molmil-images/mine/4gkt) | |
4GHR
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![BU of 4ghr by Molmil](/molmil-images/mine/4ghr) | |
4GH1
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4GIY
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![BU of 4giy by Molmil](/molmil-images/mine/4giy) | |
1JR4
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![BU of 1jr4 by Molmil](/molmil-images/mine/1jr4) | CATECHOL O-METHYLTRANSFERASE BISUBSTRATE-INHIBITOR COMPLEX | 分子名称: | CATECHOL O-METHYLTRANSFERASE, SOLUBLE FORM, MAGNESIUM ION, ... | 著者 | Ruf, A, Stihle, M. | 登録日 | 2001-08-10 | 公開日 | 2002-08-10 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.63 Å) | 主引用文献 | 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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5I09
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![BU of 5i09 by Molmil](/molmil-images/mine/5i09) | |
5I06
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![BU of 5i06 by Molmil](/molmil-images/mine/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 | 分子名称: | 1,2-ETHANEDIOL, 6-AMINO-4-[2-(4-METHOXYPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, GLYCEROL, ... | 著者 | Ehrmann, F.R, Heine, A, Klebe, G. | 登録日 | 2016-02-03 | 公開日 | 2017-02-15 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.36 Å) | 主引用文献 | Co-crystallization, Isothermal titration calorimetry and nanoESI-MS reveal dimer disturbing inhibitors To be Published
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5I03
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![BU of 5i03 by Molmil](/molmil-images/mine/5i03) | tRNA-guanine Transglycosylase (TGT) in co-crystallized complex with 6-Amino-4-[2-(4-methylphenyl)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | 分子名称: | 1,2-ETHANEDIOL, 6-AMINO-4-[2-(4-METHYLPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, GLYCEROL, ... | 著者 | Ehrmann, F.R, Heine, A, Klebe, G. | 登録日 | 2016-02-03 | 公開日 | 2017-02-15 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | 主引用文献 | Co-crystallization, Isothermal titration calorimetry and nanoESI-MS reveal dimer disturbing inhibitors To be Published
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5I02
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![BU of 5i02 by Molmil](/molmil-images/mine/5i02) | tRNA guanine transglycosylase (TGT) in co-crystallized complex with 6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | 分子名称: | 1,2-ETHANEDIOL, 6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, ... | 著者 | Ehrmann, F.R, Nguyen, D, Heine, A, Klebe, G. | 登録日 | 2016-02-03 | 公開日 | 2017-02-15 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | 主引用文献 | Co-crystallization, Isothermal titration calorimetry and nanoESI-MS reveal dimer disturbing inhibitors To be Published
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4PUJ
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![BU of 4puj by Molmil](/molmil-images/mine/4puj) | tRNA-Guanine Transglycosylase (TGT) in Complex with 6-Amino-2-{[2-(morpholin-4-yl)ethyl]amino}-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one | 分子名称: | 6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, GLYCEROL, ... | 著者 | Neeb, M, Heine, A, Klebe, G. | 登録日 | 2014-03-13 | 公開日 | 2014-07-16 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | 主引用文献 | Chasing Protons: How Isothermal Titration Calorimetry, Mutagenesis, and pKa Calculations Trace the Locus of Charge in Ligand Binding to a tRNA-Binding Enzyme. J.Med.Chem., 57, 2014
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4PUL
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![BU of 4pul by Molmil](/molmil-images/mine/4pul) | tRNA-Guanine Transglycosylase (TGT) Mutant D102N in Complex with 6-Amino-2-(methylamino)-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one | 分子名称: | 6-amino-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | 著者 | Neeb, M, Heine, A, Klebe, G. | 登録日 | 2014-03-13 | 公開日 | 2014-07-16 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.654 Å) | 主引用文献 | Chasing Protons: How Isothermal Titration Calorimetry, Mutagenesis, and pKa Calculations Trace the Locus of Charge in Ligand Binding to a tRNA-Binding Enzyme. J.Med.Chem., 57, 2014
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4PUM
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![BU of 4pum by Molmil](/molmil-images/mine/4pum) | tRNA-Guanine Transglycosylase (TGT) Mutant D156N in Complex with 6-Amino-2-(methylamino)-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one | 分子名称: | 6-amino-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | 著者 | Neeb, M, Heine, A, Klebe, G. | 登録日 | 2014-03-13 | 公開日 | 2014-07-16 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.93 Å) | 主引用文献 | Chasing Protons: How Isothermal Titration Calorimetry, Mutagenesis, and pKa Calculations Trace the Locus of Charge in Ligand Binding to a tRNA-Binding Enzyme. J.Med.Chem., 57, 2014
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4Q4S
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![BU of 4q4s by Molmil](/molmil-images/mine/4q4s) | tRNA-Guanine Transglycosylase (TGT) in Complex with 6-Amino-2-[(thiophen-2-ylmethyl)amino]-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one | 分子名称: | 6-amino-2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | 著者 | Neeb, M, Heine, A, Klebe, G. | 登録日 | 2014-04-15 | 公開日 | 2014-07-09 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.249 Å) | 主引用文献 | Beyond Affinity: Enthalpy-Entropy Factorization Unravels Complexity of a Flat Structure-Activity Relationship for Inhibition of a tRNA-Modifying Enzyme. J.Med.Chem., 57, 2014
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4UJA
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![BU of 4uja by Molmil](/molmil-images/mine/4uja) | Protein Kinase A in complex with an Inhibitor | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 7-{(3S,4R)-4-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}quinazolin-4(3H)-one, BROMIDE ION, ... | 著者 | Alam, K.A, Engh, R.A. | 登録日 | 2015-04-09 | 公開日 | 2016-04-13 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.93 Å) | 主引用文献 | 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
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![BU of 4uj2 by Molmil](/molmil-images/mine/4uj2) | Protein Kinase A in complex with an Inhibitor | 分子名称: | (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, ... | 著者 | Alam, K.A, Engh, R.A. | 登録日 | 2015-04-07 | 公開日 | 2016-04-13 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.019 Å) | 主引用文献 | 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
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![BU of 4ujb by Molmil](/molmil-images/mine/4ujb) | Protein Kinase A in complex with an Inhibitor | 分子名称: | (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, ... | 著者 | Alam, K.A, Engh, R.A. | 登録日 | 2015-04-09 | 公開日 | 2016-04-13 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.949 Å) | 主引用文献 | 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
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![BU of 4uj9 by Molmil](/molmil-images/mine/4uj9) | Protein Kinase A in complex with an Inhibitor | 分子名称: | (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, ... | 著者 | Alam, K.A, Engh, R.A. | 登録日 | 2015-04-09 | 公開日 | 2016-04-13 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | 主引用文献 | 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
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![BU of 4uj1 by Molmil](/molmil-images/mine/4uj1) | Protein Kinase A in complex with an Inhibitor | 分子名称: | (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, ... | 著者 | Alam, K.A, Engh, R.A. | 登録日 | 2015-04-07 | 公開日 | 2016-04-13 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.768 Å) | 主引用文献 | 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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4KWO
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![BU of 4kwo by Molmil](/molmil-images/mine/4kwo) | tRNA guanine transglycosylase (TGT) in complex with Furanoside-Based lin-Benzoguanine 3 | 分子名称: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ... | 著者 | Ehrmann, F.R, Heine, A, Klebe, G. | 登録日 | 2013-05-24 | 公開日 | 2014-12-24 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.32 Å) | 主引用文献 | 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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2YCM
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![BU of 2ycm by Molmil](/molmil-images/mine/2ycm) | Inhibitors of herbicidal target IspD | 分子名称: | 2-C-METHYL-D-ERYTHRITOL 4-PHOSPHATE CYTIDYLYLTRANSFERASE, CHLOROPLASTIC, 6-BENZYL-5-CHLORO-7-HYDROXYPYRAZOLO[1,5-A]PYRIMIDINE-3-CARBOXYLIC ACID, ... | 著者 | Hoeffken, H.W. | 登録日 | 2011-03-16 | 公開日 | 2011-08-24 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Inhibitors of the Herbicidal Target Ispd: Allosteric Site Binding. Angew.Chem.Int.Ed.Engl., 50, 2011
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