6RKT
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![BU of 6rkt by Molmil](/molmil-images/mine/6rkt) | Crystal Structure of TGT in complex with N2-methyl-1H,7H,8H-imidazo[4,5-g]quinazoline-2,6-diamine | 分子名称: | DIMETHYL SULFOXIDE, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | 著者 | Hassaan, E, Heine, A, Klebe, G. | 登録日 | 2019-04-30 | 公開日 | 2020-06-03 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.746 Å) | 主引用文献 | 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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1OQ5
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![BU of 1oq5 by Molmil](/molmil-images/mine/1oq5) | CARBONIC ANHYDRASE II IN COMPLEX WITH NANOMOLAR INHIBITOR | 分子名称: | 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE, Carbonic anhydrase II, ZINC ION | 著者 | Weber, A, Casini, A, Heine, A, Kuhn, D, Supuran, C.T, Scozzafava, A, Klebe, G. | 登録日 | 2003-03-07 | 公開日 | 2004-03-23 | 最終更新日 | 2023-08-16 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Unexpected nanomolar inhibition of carbonic anhydrase by COX-2-selective celecoxib: new pharmacological opportunities due to related binding site recognition. J.Med.Chem., 47, 2004
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5MB7
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![BU of 5mb7 by Molmil](/molmil-images/mine/5mb7) | |
5MHM
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![BU of 5mhm by Molmil](/molmil-images/mine/5mhm) | |
5MB6
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![BU of 5mb6 by Molmil](/molmil-images/mine/5mb6) | |
7AXV
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![BU of 7axv by Molmil](/molmil-images/mine/7axv) | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with 5-isoquinolinesulfonic acid and PKI (5-24) | 分子名称: | DIMETHYL SULFOXIDE, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, ... | 著者 | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | 登録日 | 2020-11-10 | 公開日 | 2021-11-24 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | 主引用文献 | Fragment based drug design - Small chemical changes of fragments effecting big changes in binding To Be Published
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6FPU
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![BU of 6fpu by Molmil](/molmil-images/mine/6fpu) | tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 6-amino-2-((((3aS,5aR,8bS)-2,2,7,7-tetramethyltetrahydro-3aH-bis([1,3]dioxolo)[4,5-b:4',5'-d]pyran-3a-yl)methyl)amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | 分子名称: | 6-azanyl-2-[[(1~{R},2~{S},6~{S},9~{R})-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-6-yl]methylamino]-3,7-dihydroimidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, GLYCEROL, ... | 著者 | Nguyen, A, Heine, A, Klebe, G. | 登録日 | 2018-02-12 | 公開日 | 2019-03-13 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.36 Å) | 主引用文献 | Sugar Acetonides are a Superior Motif for Addressing the Large, Solvent-Exposed Ribose-33 Pocket of tRNA-Guanine Transglycosylase. Chemistry, 24, 2018
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6ZN0
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![BU of 6zn0 by Molmil](/molmil-images/mine/6zn0) | Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with isonicotinamidine | 分子名称: | (4R)-2-METHYLPENTANE-2,4-DIOL, DIMETHYL SULFOXIDE, ISONICOTINAMIDINE, ... | 著者 | Oebbeke, M, Heine, A, Klebe, G. | 登録日 | 2020-07-06 | 公開日 | 2020-12-09 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | 主引用文献 | Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts. Angew.Chem.Int.Ed.Engl., 60, 2021
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1S39
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![BU of 1s39 by Molmil](/molmil-images/mine/1s39) | CRYSTAL STRUCTURE OF TGT IN COMPLEX WITH 2-aminoquinazolin-4(3H)-one | 分子名称: | 2-AMINOQUINAZOLIN-4(3H)-ONE, ZINC ION, tRNA guanine transglycosylase | 著者 | Brenk, R, Meyer, E.A, Reuter, K, Garcia, G.A, Stubbs, M.T, Klebe, G. | 登録日 | 2004-01-12 | 公開日 | 2004-11-16 | 最終更新日 | 2023-08-23 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | 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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6RKQ
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![BU of 6rkq by Molmil](/molmil-images/mine/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 | 分子名称: | (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, ... | 著者 | Hassaan, E, Heine, A, Klebe, G. | 登録日 | 2019-04-30 | 公開日 | 2020-06-03 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.665 Å) | 主引用文献 | 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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6FMN
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![BU of 6fmn by Molmil](/molmil-images/mine/6fmn) | tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 6-amino-2-((((2R,3S,4R,5R)-3,4-dihydroxy-5-methoxytetrahydrofuran-2-yl)methyl)amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | 分子名称: | 6-azanyl-2-[[(2~{R},3~{S},4~{R},5~{R})-5-methoxy-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-3,7-dihydroimidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, GLYCEROL, ... | 著者 | Nguyen, A, Heine, A, Klebe, G. | 登録日 | 2018-02-01 | 公開日 | 2019-03-13 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.36 Å) | 主引用文献 | Sugar Acetonides are a Superior Motif for Addressing the Large, Solvent-Exposed Ribose-33 Pocket of tRNA-Guanine Transglycosylase. Chemistry, 24, 2018
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5MHN
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![BU of 5mhn by Molmil](/molmil-images/mine/5mhn) | |
5MHL
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![BU of 5mhl by Molmil](/molmil-images/mine/5mhl) | |
1P0B
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![BU of 1p0b by Molmil](/molmil-images/mine/1p0b) | Crystal Structure Of tRNA-Guanine Transglycosylase (TGT) From Zymomonas mobilis Complexed With Archaeosine Precursor, Preq0 | 分子名称: | 2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDINE-5-CARBONITRILE, Queuine tRNA-ribosyltransferase, ZINC ION | 著者 | Brenk, R, Stubbs, M.T, Heine, A, Reuter, K, Klebe, G. | 登録日 | 2003-04-10 | 公開日 | 2003-09-30 | 最終更新日 | 2023-08-16 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Flexible adaptations in the structure of the tRNA-modifying enzyme tRNA-guanine transglycosylase
and their implications for substrate selectivity, reaction mechanism and structure-based drug design Chembiochem, 4, 2003
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1P0E
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![BU of 1p0e by Molmil](/molmil-images/mine/1p0e) | CRYSTAL STRUCTURE OF ZYMOMONAS MOBILIS tRNA-GUANINE TRANSGLYCOSYLASE (TGT) COCRYSTALLISED WITH PREQ1 AT PH 5.5 | 分子名称: | 7-DEAZA-7-AMINOMETHYL-GUANINE, Queuine tRNA-ribosyltransferase, ZINC ION | 著者 | Brenk, R, Stubbs, M.T, Heine, A, Reuter, K, Klebe, G. | 登録日 | 2003-04-10 | 公開日 | 2003-09-30 | 最終更新日 | 2023-08-16 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Flexible adaptations in the structure of the tRNA-modifying enzyme tRNA-guanine transglycosylase
and their implications for substrate selectivity, reaction mechanism and structure-based drug design Chembiochem, 4, 2003
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1OZQ
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![BU of 1ozq by Molmil](/molmil-images/mine/1ozq) | CRYSTAL STRUCTURE OF THE MUTATED TRNA-GUANINE TRANSGLYCOSYLASE (TGT)Y106F COMPLEXED WITH PREQ1 | 分子名称: | 7-DEAZA-7-AMINOMETHYL-GUANINE, Queuine tRNA-ribosyltransferase, ZINC ION | 著者 | Brenk, R, Stubbs, M.T, Heine, A, Reuter, K, Klebe, G. | 登録日 | 2003-04-09 | 公開日 | 2003-09-30 | 最終更新日 | 2023-08-16 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Flexible adaptations in the structure of the tRNA-modifying enzyme tRNA-guanine transglycosylase
and their implications for substrate selectivity, reaction mechanism and structure-based drug design Chembiochem, 4, 2003
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1OZM
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![BU of 1ozm by Molmil](/molmil-images/mine/1ozm) | Y106F mutant of Z. mobilis TGT | 分子名称: | Queuine tRNA-ribosyltransferase, ZINC ION | 著者 | Brenk, R, Stubbs, M.T, Heine, A, Reuter, K, Klebe, G. | 登録日 | 2003-04-09 | 公開日 | 2003-09-30 | 最終更新日 | 2023-08-16 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Flexible adaptations in the structure of the tRNA-modifying enzyme
tRNA-guanine transglycosylase and their implications for substrate selectivity,
reaction mechanism and structure-based drug design Chembiochem, 4, 2003
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6YSX
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![BU of 6ysx by Molmil](/molmil-images/mine/6ysx) | Thrombin in complex with 4-amino-N-(5-methylisoxazol-3-yl)benzenesulfonamide (j80) | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, Hirudin variant-2, ... | 著者 | Scanlan, W, Heine, A, Klebe, G, Abazi, N. | 登録日 | 2020-04-23 | 公開日 | 2021-05-12 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | 主引用文献 | Thrombin in complex with 4-amino-N-(5-methylisoxazol-3-yl)benzenesulfonamide (j80) To be published
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6YSJ
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![BU of 6ysj by Molmil](/molmil-images/mine/6ysj) | Thrombin in complex with 2-amino-1-(4-bromophenyl)ethan-1-one (j10) | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-amino-1-(4-bromophenyl)ethanone, DIMETHYL SULFOXIDE, ... | 著者 | Scanlan, W, Heine, A, Klebe, G, Abazi, N, Paulus, A. | 登録日 | 2020-04-22 | 公開日 | 2021-05-12 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | Thrombin in complex with 2-amino-1-(4-bromophenyl)ethan-1-one (j10) To be published
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6ZGO
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7A3V
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![BU of 7a3v by Molmil](/molmil-images/mine/7a3v) | tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with 3-hydroxysulfolane | 分子名称: | 1,2-ETHANEDIOL, 3-hydroxythietane-1,1-dioxide, GLYCEROL, ... | 著者 | Nguyen, D, Heine, A, Klebe, G. | 登録日 | 2020-08-18 | 公開日 | 2021-06-16 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface. Acs Chem.Biol., 16, 2021
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7A4X
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![BU of 7a4x by Molmil](/molmil-images/mine/7a4x) | tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with dimethyl sulfoxide | 分子名称: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, GLYCEROL, ... | 著者 | Nguyen, D, Nguyen, T.X.P, Heine, A, Klebe, G. | 登録日 | 2020-08-20 | 公開日 | 2021-06-16 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface. Acs Chem.Biol., 16, 2021
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7A3X
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![BU of 7a3x by Molmil](/molmil-images/mine/7a3x) | tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with sulfolane | 分子名称: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ... | 著者 | Nguyen, D, Heine, A, Klebe, G. | 登録日 | 2020-08-18 | 公開日 | 2021-06-16 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface. Acs Chem.Biol., 16, 2021
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7A6D
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![BU of 7a6d by Molmil](/molmil-images/mine/7a6d) | tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with rac-trans-4,4-difluorocyclopentane-1,2-diol | 分子名称: | (1~{R},2~{R})-4,4-bis(fluoranyl)cyclopentane-1,2-diol, 1,2-ETHANEDIOL, GLYCEROL, ... | 著者 | Nguyen, D, Heine, A, Klebe, G. | 登録日 | 2020-08-25 | 公開日 | 2021-06-16 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | 主引用文献 | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface. Acs Chem.Biol., 16, 2021
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7A4K
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![BU of 7a4k by Molmil](/molmil-images/mine/7a4k) | tRNA-guanine transglycosylase C158S/C281S/Y330C/H333A mutant in complex with tetramethylene sulfoxide | 分子名称: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ... | 著者 | Nguyen, D, Heine, A, Klebe, G. | 登録日 | 2020-08-19 | 公開日 | 2021-06-16 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.68 Å) | 主引用文献 | Targeting a Cryptic Pocket in a Protein-Protein Contact by Disulfide-Induced Rupture of a Homodimeric Interface. Acs Chem.Biol., 16, 2021
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