8COV
 
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8CN8
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8CNG
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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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8CNE
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8CN2
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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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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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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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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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1Y5W
 | | tRNA-guanine Transglycosylase (TGT) in complex with 6-Amino-4-[2-(4-methylphenyl)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | 分子名称: | 6-AMINO-4-[2-(4-METHYLPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | 著者 | Stengl, B, Meyer, E.A, Heine, A, Brenk, R, Diederich, F, Klebe, G. | | 登録日 | 2004-12-03 | | 公開日 | 2005-12-13 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | | 主引用文献 | Crystal structures of tRNA-guanine transglycosylase (TGT) in complex with novel and potent inhibitors unravel pronounced induced-fit adaptations and suggest dimer formation upon substrate binding
J.Mol.Biol., 370, 2007
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1Y5V
 | | tRNA-Guanine Transglycosylase (TGT) in complex with 6-Amino-4-(2-phenylethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | 分子名称: | 6-AMINO-4-(2-PHENYLETHYL)-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | 著者 | Stengl, B, Meyer, E.A, Heine, A, Brenk, R, Diederich, F, Klebe, G. | | 登録日 | 2004-12-03 | | 公開日 | 2005-12-13 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | | 主引用文献 | Crystal structures of tRNA-guanine transglycosylase (TGT) in complex with novel and potent inhibitors unravel pronounced induced-fit adaptations and suggest dimer formation upon substrate binding
J.Mol.Biol., 370, 2007
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1Y5X
 | | tRNA-guanine Transglycosylase (TGT) in complex with 6-Amino-4-[2-(4-methoxyphenyl)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | 分子名称: | 6-AMINO-4-[2-(4-METHOXYPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, Queuine tRNA-ribosyltransferase, ZINC ION | | 著者 | Stengl, B, Meyer, E.A, Heine, A, Brenk, R, Diederich, F, Klebe, G. | | 登録日 | 2004-12-03 | | 公開日 | 2005-12-13 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Crystal structures of tRNA-guanine transglycosylase (TGT) in complex with novel and potent inhibitors unravel pronounced induced-fit adaptations and suggest dimer formation upon substrate binding
J.Mol.Biol., 370, 2007
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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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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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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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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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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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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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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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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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3ZLL
 | | Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-azanyl-6-oxidanyl-1-(phenylmethyl)pyrimidine-2,4-dione, CHLORIDE ION, ... | | 著者 | Alphey, M.S, Pirrie, L, Torrie, L.S, Gardiner, M, Sarkar, A, Brenk, R, Westwood, N.J, Gray, D, Naismith, J.H. | | 登録日 | 2013-02-01 | | 公開日 | 2013-02-20 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Allosteric competitive inhibitors of the glucose-1-phosphate thymidylyltransferase (RmlA) from Pseudomonas aeruginosa.
ACS Chem. Biol., 8, 2013
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