5SNU
 
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5SO8
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5SN6
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5SNN
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5SO5
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5SO1
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5SOH
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4NEM
 | | Small molecular fragment bound to crystal contact interface of Interleukin-2 | | 分子名称: | 5-[(2,3-dichlorophenoxy)methyl]furan-2-carboxylic acid, Interleukin-2 | | 著者 | Jehle, S, Brenke, R, Vajda, S, Allen, K.N, Kozakov, D. | | 登録日 | 2013-10-29 | | 公開日 | 2014-11-19 | | 実験手法 | X-RAY DIFFRACTION (1.934 Å) | | 主引用文献 | Small molecular fragments bound to binding energy hot-spot in crystal contact interface of Interleukin-2
To be Published
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4UWI
 | | Crystal structure of Aspergillus fumigatus N-myristoyl transferase in complex with myristoyl CoA and a pyrazole sulphonamide ligand | | 分子名称: | 2,6-dichloro-4-[3-(4-methylpiperazin-1-yl)propyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA | | 著者 | Robinson, D.A, Brand, S, Norcross, N.R, Thompson, S, Harrison, J.R, Smith, V.C, Torrie, L.S, McElroy, S.P, Hallyburton, I, Norval, S, Stojanovski, L, Simeons, F.R.C, Frearson, J.A, Brenk, R, Fairlamb, A.H, Ferguson, M.A.J, Wyatt, P.G, Gilbert, I.H, Read, K.D. | | 登録日 | 2014-08-12 | | 公開日 | 2014-12-03 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Lead optimization of a pyrazole sulfonamide series of Trypanosoma brucei N-myristoyltransferase inhibitors: identification and evaluation of CNS penetrant compounds as potential treatments for stage 2 human African trypanosomiasis.
J. Med. Chem., 57, 2014
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4UWJ
 | | Crystal structure of Aspergillus fumigatus N-myristoyl transferase in complex with myristoyl CoA and a capped pyrazole sulphonamide ligand | | 分子名称: | 2,6-dichloro-N-(difluoromethyl)-4-[3-(piperidin-4-yl)propyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA | | 著者 | Robinson, D.A, Brand, S, Norcross, N.R, Thompson, S, Harrison, J.R, Smith, V.C, Torrie, L.S, McElroy, S.P, Hallyburton, I, Norval, S, Stojanovski, L, Simeons, F.R.C, Frearson, J.A, Brenk, R, Fairlamb, A.H, Ferguson, M.A.J, Wyatt, P.G, Gilbert, I.H, Read, K.D. | | 登録日 | 2014-08-12 | | 公開日 | 2014-12-03 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Lead optimization of a pyrazole sulfonamide series of Trypanosoma brucei N-myristoyltransferase inhibitors: identification and evaluation of CNS penetrant compounds as potential treatments for stage 2 human African trypanosomiasis.
J. Med. Chem., 57, 2014
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8PJ0
 | | Pseudomonas aeruginosa FabF C164A mutant in complex with N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-methylbutanamide | | 分子名称: | 3-oxoacyl-[acyl-carrier-protein] synthase 2, DIMETHYL SULFOXIDE, FORMIC ACID, ... | | 著者 | Georgiou, C, Brenk, R, Espeland, L.O. | | 登録日 | 2023-06-22 | | 公開日 | 2024-02-21 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Design, quality and validation of the EU-OPENSCREEN fragment library poised to a high-throughput screening collection.
Rsc Med Chem, 15, 2024
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7OC1
 | | Structure of Pseudomonas aeruginosa FabF mutant C164Q in complex with Platensimycin | | 分子名称: | 3-oxoacyl-[acyl-carrier-protein] synthase 2, DIMETHYL SULFOXIDE, GLYCEROL, ... | | 著者 | Georgiou, C, Brenk, R, Espeland, L.O, Klein, R. | | 登録日 | 2021-04-25 | | 公開日 | 2021-08-25 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | An Experimental Toolbox for Structure-Based Hit Discovery for P. aeruginosa FabF, a Promising Target for Antibiotics.
Chemmedchem, 16, 2021
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7OC0
 | | Structure of Pseudomonas aeruginosa FabF mutant C164Q in complex with a ligand (2S,4R)-2-(thiophen-2-yl)thiazolidine-4-carboxylic acid | | 分子名称: | (2S,4R)-2-(thiophen-2-yl)thiazolidine-4-carboxylic acid, 3-oxoacyl-[acyl-carrier-protein] synthase 2, DIMETHYL SULFOXIDE, ... | | 著者 | Georgiou, C, Brenk, R, Espeland, L.O, Klein, R. | | 登録日 | 2021-04-25 | | 公開日 | 2021-08-25 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | | 主引用文献 | An Experimental Toolbox for Structure-Based Hit Discovery for P. aeruginosa FabF, a Promising Target for Antibiotics.
Chemmedchem, 16, 2021
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6TS9
 | | Crystal structure of GES-5 carbapenemase | | 分子名称: | 1,2-ETHANEDIOL, BROMIDE ION, Beta-lactamase, ... | | 著者 | Maso, L, Tondi, D, Klein, R, Montanari, M, Bellio, C, Celenza, G, Brenk, R, Cendron, L. | | 登録日 | 2019-12-20 | | 公開日 | 2020-03-04 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Targeting the Class A Carbapenemase GES-5 via Virtual Screening.
Biomolecules, 10, 2020
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8R1V
 | | Pseudomonas aeruginosa FabF C164A in complex with N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-(4-methoxyphenoxy)acetamide | | 分子名称: | 3-oxoacyl-[acyl-carrier-protein] synthase 2, DIMETHYL SULFOXIDE, FORMIC ACID, ... | | 著者 | Yadrykhinsky, V, Brenk, R. | | 登録日 | 2023-11-02 | | 公開日 | 2024-03-06 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.087 Å) | | 主引用文献 | Design, quality and validation of the EU-OPENSCREEN fragment library poised to a high-throughput screening collection.
Rsc Med Chem, 15, 2024
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8R0I
 | | Pseudomonas aeruginosa FabF C164A in complex with 3-amino-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)benzamide | | 分子名称: | 1,2-ETHANEDIOL, 3-azanyl-N-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)benzamide, 3-oxoacyl-[acyl-carrier-protein] synthase 2, ... | | 著者 | Yadrykhinsky, V, Brenk, R. | | 登録日 | 2023-10-31 | | 公開日 | 2024-03-06 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.51 Å) | | 主引用文献 | Design, quality and validation of the EU-OPENSCREEN fragment library poised to a high-throughput screening collection.
Rsc Med Chem, 15, 2024
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8PFZ
 | | Pseudomonas aeruginosa FabF C164A mutant in complex with(S)-2-(1H-pyrazole-3-carboxamido)butanoic acid | | 分子名称: | (2~{S})-2-(1~{H}-pyrazol-3-ylcarbonylamino)butanoic acid, 3-oxoacyl-[acyl-carrier-protein] synthase 2, CHLORIDE ION, ... | | 著者 | Georgiou, C, Brenk, R, Yadrykhinsky, V, Espeland, L.O. | | 登録日 | 2023-06-17 | | 公開日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.78 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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8PD1
 | | Pseudomonas aeruginosa FabF C164A mutant in complex with N-isopropyl-1H-imidazole-4-carboxamide | | 分子名称: | 3-oxoacyl-[acyl-carrier-protein] synthase 2, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Georgiou, C, Brenk, R, Yadrykhinsky, V, Espeland, L.O. | | 登録日 | 2023-06-11 | | 公開日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.87 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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7PPS
 | | apo FabB from Pseudomonas aeruginosa with single point mutation C161A | | 分子名称: | 1,2-ETHANEDIOL, 3-oxoacyl-[acyl-carrier-protein] synthase 1, CHLORIDE ION, ... | | 著者 | Georgiou, C, Brenk, R, Yadrykhinsky, V. | | 登録日 | 2021-09-15 | | 公開日 | 2021-10-13 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Crystal structure of Pseudomonas aeruginosa FabB C161A, a template for structure-based design for new antibiotics.
F1000Res, 10, 2021
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8QM1
 | | wild type Pa.FabF in complex cerulenin | | 分子名称: | (2S, 3R)-3-HYDROXY-4-OXO-7,10-TRANS,TRANS-DODECADIENAMIDE, 3-oxoacyl-[acyl-carrier-protein] synthase 2, ... | | 著者 | Georgiou, C, Brenk, R, Espeland, L.O. | | 登録日 | 2023-09-21 | | 公開日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.91 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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8QER
 | | Pseudomonas aeruginosa FabF C164A in complex with 4-(1H-pyrazole-3-carbonylamino)pentanoic acid | | 分子名称: | (4~{R})-4-(1~{H}-pyrazol-3-ylcarbonylamino)pentanoic acid, 1,2-ETHANEDIOL, 3-oxoacyl-[acyl-carrier-protein] synthase 2, ... | | 著者 | Yadrykhins'ky, V, Brenk, R, Georgiou, C. | | 登録日 | 2023-09-01 | | 公開日 | 2024-01-10 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.95 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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4JPF
 | | Structure of wild type Pseudomonas aeruginosa FabF (KASII) in Complex with ligand | | 分子名称: | 3-(benzoylamino)-2-hydroxybenzoic acid, 3-oxoacyl-[acyl-carrier-protein] synthase 2, MAGNESIUM ION, ... | | 著者 | Baum, B, Brenk, R, Jaenicke, E. | | 登録日 | 2013-03-19 | | 公開日 | 2014-04-02 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.67 Å) | | 主引用文献 | Structures of Pseudomonas aeruginosa beta-ketoacyl-(acyl-carrier-protein) synthase II (FabF) and a C164Q mutant provide templates for antibacterial drug discovery and identify a buried potassium ion and a ligand-binding site that is an artefact of the crystal form.
Acta Crystallogr F Struct Biol Commun, 71, 2015
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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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