5AG6
| CRYSTAL STRUCTURE OF LEISHMANIA MAJOR N-MYRISTOYLTRANSFERASE (NMT) WITH BOUND MYRISTOYL-COA AND A THIAZOLIDINONE LIGAND | 分子名称: | (2R)-2-(4-hydroxy-3-methoxyphenyl)-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-4-one, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA | 著者 | Robinson, D.A, Spinks, D, Smith, V.C, Thompson, S, Smith, A, Torrie, L.S, McElroy, S.P, Brand, S, Brenk, R, Frearson, J.A, Read, K.D, Wyatt, P.G, Gilbert, I.H. | 登録日 | 2015-01-29 | 公開日 | 2015-10-07 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Development of Small-Molecule Trypanosoma Brucei N-Myristoyltransferase Inhibitors: Discovery and Optimisation of a Novel Binding Mode. Chemmedchem, 10, 2015
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5AG5
| CRYSTAL STRUCTURE OF LEISHMANIA MAJOR N-MYRISTOYLTRANSFERASE (NMT) WITH BOUND MYRISTOYL-COA AND A THIAZOLIDINONE LIGAND | 分子名称: | (2R)-3-benzyl-2-(1H-indazol-5-yl)-1,3-thiazolidin-4-one, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA | 著者 | Robinson, D.A, Spinks, D, Smith, V.C, Thompson, S, Smith, A, Torrie, L.S, McElroy, S.P, Brand, S, Brenk, R, Frearson, J.A, Read, K.D, Wyatt, P.G, Gilbert, I.H. | 登録日 | 2015-01-29 | 公開日 | 2015-10-07 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Development of Small-Molecule Trypanosoma Brucei N-Myristoyltransferase Inhibitors: Discovery and Optimisation of a Novel Binding Mode. Chemmedchem, 10, 2015
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2Y5A
| Cytochrome c peroxidase (CCP) W191G bound to 3-aminopyridine | 分子名称: | 3-AMINOPYRIDINE, CYTOCHROME C PEROXIDASE, MITOCHONDRIAL, ... | 著者 | Cappel, D, Wahlstrom, R, Brenk, R, Sotriffer, C.A. | 登録日 | 2011-01-12 | 公開日 | 2011-10-12 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | 主引用文献 | Probing the Dynamic Nature of Water Molecules and Their Influences on Ligand Binding in a Model Binding Site. J.Chem.Inf.Model, 51, 2011
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5AG4
| CRYSTAL STRUCTURE OF LEISHMANIA MAJOR N-MYRISTOYLTRANSFERASE (NMT) WITH BOUND MYRISTOYL-COA AND A THIAZOLIDINONE LIGAND | 分子名称: | (2S)-3-(3-chlorophenyl)-2-(pyridin-2-yl)-1,3-thiazolidin-4-one, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA | 著者 | Robinson, D.A, Spinks, D, Smith, V.C, Thompson, S, Smith, A, Torrie, L.S, McElroy, S.P, Brand, S, Brenk, R, Frearson, J.A, Read, K.D, Wyatt, P.G, Gilbert, I.H. | 登録日 | 2015-01-29 | 公開日 | 2015-10-07 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | 主引用文献 | Development of Small-Molecule Trypanosoma Brucei N-Myristoyltransferase Inhibitors: Discovery and Optimisation of a Novel Binding Mode. Chemmedchem, 10, 2015
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5AGE
| CRYSTAL STRUCTURE OF LEISHMANIA MAJOR N-MYRISTOYLTRANSFERASE (NMT) WITH BOUND MYRISTOYL-COA AND A BENZOMORPHOLINONE LIGAND | 分子名称: | 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-[4-(1-methylpiperidin-4-yl)butyl]-2H-1,4-benzoxazin-3(4H)-one, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA | 著者 | Robinson, D.A, Spinks, D, Smith, V.C, Thompson, S, Smith, A, Torrie, L.S, McElroy, S.P, Brand, S, Brenk, R, Frearson, J.A, Read, K.D, Wyatt, P.G, Gilbert, I.H. | 登録日 | 2015-01-29 | 公開日 | 2015-10-07 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Development of Small-Molecule Trypanosoma Brucei N-Myristoyltransferase Inhibitors: Discovery and Optimisation of a Novel Binding Mode. Chemmedchem, 10, 2015
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5AG7
| CRYSTAL STRUCTURE OF LEISHMANIA MAJOR N-MYRISTOYLTRANSFERASE (NMT) WITH BOUND MYRISTOYL-COA AND A BENZOMORPHOLINE LIGAND | 分子名称: | GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA, ethyl (3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetate | 著者 | Robinson, D.A, Spinks, D, Smith, V.C, Thompson, S, Smith, A, Torrie, L.S, McElroy, S.P, Brand, S, Brenk, R, Frearson, J.A, Read, K.D, Wyatt, P.G, Gilbert, I.H. | 登録日 | 2015-01-29 | 公開日 | 2015-10-07 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Development of Small-Molecule Trypanosoma Brucei N-Myristoyltransferase Inhibitors: Discovery and Optimisation of a Novel Binding Mode. Chemmedchem, 10, 2015
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8CN7
| Pa.FabF-C164Q in complex with platencin | 分子名称: | 2,4-dihydroxy-3-({3-[(2S,4aS,8S,8aR)-8-methyl-3-methylidene-7-oxo-1,3,4,7,8,8a-hexahydro-2H-2,4a-ethanonaphthalen-8-yl]propanoyl}amino)benzoic acid, 3-oxoacyl-[acyl-carrier-protein] synthase 2, DIMETHYL SULFOXIDE | 著者 | Georgiou, C, Brenk, R. | 登録日 | 2023-02-22 | 公開日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | New starting points for antibiotics targeting P. aeruginosa FabF discovered by crystallographic fragment screening followed by hit expansion Chemrxiv, 2023
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8COU
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8CN5
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8COV
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8CN8
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8CN4
| Pa.FabF-C164Q in complex with 5-acetamido-2-chlorobenzoic acid | 分子名称: | 3-oxoacyl-[acyl-carrier-protein] synthase 2, 5-acetamido-2-chloranyl-benzoic acid, DIMETHYL SULFOXIDE, ... | 著者 | Georgiou, C, Brenk, R. | 登録日 | 2023-02-21 | 公開日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.67 Å) | 主引用文献 | New starting points for antibiotics targeting P. aeruginosa FabF discovered by crystallographic fragment screening followed by hit expansion Chemrxiv, 2023
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8CNG
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8CNE
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8CN2
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3GN2
| Structure of Pteridine Reductase 1 (PTR1) from TRYPANOSOMA BRUCEI in ternary complex with cofactor (NADP+) and inhibitor (DDD00066730) | 分子名称: | 1-(3,4-dichlorobenzyl)-1H-benzimidazol-2-amine, ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | 著者 | Tulloch, L.B, Brenk, R, Hunter, W.N. | 登録日 | 2009-03-16 | 公開日 | 2009-12-29 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | One scaffold, three binding modes: novel and selective pteridine reductase 1 inhibitors derived from fragment hits discovered by virtual screening. J.Med.Chem., 52, 2009
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1S38
| CRYSTAL STRUCTURE OF TGT IN COMPLEX WITH 2-AMINO-8-METHYLQUINAZOLIN-4(3H)-ONE | 分子名称: | 2-AMINO-8-METHYLQUINAZOLIN-4(3H)-ONE, ZINC ION, tRNA guanine transglycosylase | 著者 | Meyer, E.A, Furler, M, Diederich, F, Brenk, R, Klebe, G. | 登録日 | 2004-01-12 | 公開日 | 2004-07-27 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.81 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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1XEP
| Catechol in complex with T4 lysozyme L99A/M102Q | 分子名称: | BETA-MERCAPTOETHANOL, CATECHOL, Lysozyme, ... | 著者 | Graves, A.P, Brenk, R, Shoichet, B.K. | 登録日 | 2004-09-10 | 公開日 | 2005-05-31 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Decoys for docking. J.Med.Chem., 48, 2005
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2WD8
| PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPANOSOMA BRUCEI IN COMPLEX WITH NADP AND DDD00071204 | 分子名称: | 1-(3,4-DICHLOROBENZYL)-7-PHENYL-1H-BENZIMIDAZOL-2-AMINE, CHLORIDE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | 著者 | Robinson, D.A, Wyatt, P.G, Spinks, D, Brenk, R. | 登録日 | 2009-03-20 | 公開日 | 2009-06-30 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | One Scaffold, Three Binding Modes: Novel and Selective Pteridine Reductase 1 Inhibitors Derived from Fragment Hits Discovered by Virtual Screening. J.Med.Chem., 52, 2009
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3GN1
| Structure of Pteridine Reductase 1 (PTR1) from TRYPANOSOMA BRUCEI in ternary complex with cofactor (NADP+) and inhibitor (DDD00067116) | 分子名称: | 1H-benzimidazol-2-amine, ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | 著者 | Tulloch, L.B, Brenk, R, Hunter, W.N. | 登録日 | 2009-03-16 | 公開日 | 2009-12-29 | 最終更新日 | 2011-09-07 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | One scaffold, three binding modes: novel and selective pteridine reductase 1 inhibitors derived from fragment hits discovered by virtual screening. J.Med.Chem., 52, 2009
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2WD7
| PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPANOSOMA BRUCEI IN COMPLEX WITH NADP AND DDD00066750 | 分子名称: | 6-chloro-1H-benzimidazol-2-amine, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, PTERIDINE REDUCTASE | 著者 | Robinson, D.A, Wyatt, P.G, Spinks, D, Brenk, R. | 登録日 | 2009-03-20 | 公開日 | 2009-06-30 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | One Scaffold, Three Binding Modes: Novel and Selective Pteridine Reductase 1 Inhibitors Derived from Fragment Hits Discovered by Virtual Screening. J.Med.Chem., 52, 2009
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2XO1
| xpt-pbuX C74U Riboswitch from B. subtilis bound to N6-methyladenine | 分子名称: | ACETATE ION, COBALT HEXAMMINE(III), Guanine riboswitch, ... | 著者 | Daldrop, P, Reyes, F.E, Robinson, D.A, Hammond, C.M, Lilley, D.M.J, Batey, R.T, Brenk, R. | 登録日 | 2010-08-09 | 公開日 | 2011-04-06 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Novel ligands for a purine riboswitch discovered by RNA-ligand docking. Chem. Biol., 18, 2011
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2XNZ
| xpt-pbuX C74U Riboswitch from B. subtilis bound to acetoguanamine identified by virtual screening | 分子名称: | 6-METHYL-1,3,5-TRIAZINE-2,4-DIAMINE, ACETATE ION, COBALT HEXAMMINE(III), ... | 著者 | Daldrop, P, Reyes, F.E, Robinson, D.A, Hammond, C.M, Lilley, D.M.J, Batey, R.T, Brenk, R. | 登録日 | 2010-08-06 | 公開日 | 2011-04-06 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | 主引用文献 | Novel ligands for a purine riboswitch discovered by RNA-ligand docking. Chem. Biol., 18, 2011
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2XNW
| XPT-PBUX C74U RIBOSWITCH FROM B. SUBTILIS BOUND TO A TRIAZOLO- TRIAZOLE-DIAMINE LIGAND IDENTIFIED BY VIRTUAL SCREENING | 分子名称: | 3,6-diamino-1,5-dihydro[1,2,4]triazolo[4,3-b][1,2,4]triazol-4-ium, ACETATE ION, COBALT HEXAMMINE(III), ... | 著者 | Daldrop, P, Reyes, F.E, Robinson, D.A, Hammond, C.M, Lilley, D.M.J, Brenk, R. | 登録日 | 2010-08-06 | 公開日 | 2011-04-06 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Novel ligands for a purine riboswitch discovered by RNA-ligand docking. Chem. Biol., 18, 2011
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2XO0
| xpt-pbuX C74U Riboswitch from B. subtilis bound to 24-diamino-1,3,5- triazine identified by virtual screening | 分子名称: | 1,3,5-TRIAZINE-2,4-DIAMINE, ACETATE ION, COBALT HEXAMMINE(III), ... | 著者 | Daldrop, P, Reyes, F.E, Robinson, D.A, Hammond, C.M, Lilley, D.M.J, Batey, R.T, Brenk, R. | 登録日 | 2010-08-09 | 公開日 | 2011-04-06 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Novel ligands for a purine riboswitch discovered by RNA-ligand docking. Chem. Biol., 18, 2011
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