2EUN
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![BU of 2eun by Molmil](/molmil-images/mine/2eun) | Cytochrome c peroxidase (CCP) in complex with 2,4-diaminopyrimidine | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, PYRIMIDINE-2,4-DIAMINE, cytochrome c peroxidase | Authors: | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | Deposit date: | 2005-10-29 | Release date: | 2006-04-11 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Probing molecular docking in a charged model binding site. J.Mol.Biol., 357, 2006
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2EUT
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![BU of 2eut by Molmil](/molmil-images/mine/2eut) | Cytochrome c peroxidase (CCP) in complex with 2-amino-4-picoline | Descriptor: | 4-METHYLPYRIDIN-2-AMINE, PROTOPORPHYRIN IX CONTAINING FE, cytochrome c peroxidase | Authors: | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | Deposit date: | 2005-10-29 | Release date: | 2006-04-11 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | Probing molecular docking in a charged model binding site. J.Mol.Biol., 357, 2006
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2EUP
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![BU of 2eup by Molmil](/molmil-images/mine/2eup) | Cytochrome c peroxidase (CCP) in complex with 2-amino-5-picoline | Descriptor: | 5-METHYLPYRIDIN-2-AMINE, PROTOPORPHYRIN IX CONTAINING FE, cytochrome c peroxidase | Authors: | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | Deposit date: | 2005-10-29 | Release date: | 2006-04-11 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Probing molecular docking in a charged model binding site. J.Mol.Biol., 357, 2006
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2EUQ
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![BU of 2euq by Molmil](/molmil-images/mine/2euq) | Cytochrome c peroxydase (CCP) in complex with 3-thienylmethylamine | Descriptor: | 1-THIEN-3-YLMETHANAMINE, PROTOPORPHYRIN IX CONTAINING FE, cytochrome c peroxidase | Authors: | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | Deposit date: | 2005-10-29 | Release date: | 2006-04-11 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Probing molecular docking in a charged model binding site. J.Mol.Biol., 357, 2006
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2EUR
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![BU of 2eur by Molmil](/molmil-images/mine/2eur) | Cytochrome c peroxidase (CCP) in complex with 4-pyridylcarbinol | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, PYRIDIN-4-YLMETHANOL, cytochrome c peroxidase | Authors: | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | Deposit date: | 2005-10-29 | Release date: | 2006-04-11 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Probing molecular docking in a charged model binding site. J.Mol.Biol., 357, 2006
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2EUO
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![BU of 2euo by Molmil](/molmil-images/mine/2euo) | Cytochrome c peroxidase (CCP) in complex with 1-methyl-1-lambda-5-pyridin-3-yl-amine | Descriptor: | 1-METHYL-1,6-DIHYDROPYRIDIN-3-AMINE, PROTOPORPHYRIN IX CONTAINING FE, cytochrome c peroxidase | Authors: | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | Deposit date: | 2005-10-29 | Release date: | 2006-04-11 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Probing molecular docking in a charged model binding site. J.Mol.Biol., 357, 2006
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2EUS
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![BU of 2eus by Molmil](/molmil-images/mine/2eus) | Cytochrome c peroxidase (CCP) in complex with benzylamine | Descriptor: | BENZYLAMINE, PROTOPORPHYRIN IX CONTAINING FE, cytochrome c peroxidase | Authors: | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | Deposit date: | 2005-10-29 | Release date: | 2006-04-11 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Probing molecular docking in a charged model binding site. J.Mol.Biol., 357, 2006
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4NEM
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![BU of 4nem by Molmil](/molmil-images/mine/4nem) | Small molecular fragment bound to crystal contact interface of Interleukin-2 | Descriptor: | 5-[(2,3-dichlorophenoxy)methyl]furan-2-carboxylic acid, Interleukin-2 | Authors: | Jehle, S, Brenke, R, Vajda, S, Allen, K.N, Kozakov, D. | Deposit date: | 2013-10-29 | Release date: | 2014-11-19 | Method: | X-RAY DIFFRACTION (1.934 Å) | Cite: | Small molecular fragments bound to binding energy hot-spot in crystal contact interface of Interleukin-2 To be Published
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2XNW
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![BU of 2xnw by Molmil](/molmil-images/mine/2xnw) | XPT-PBUX C74U RIBOSWITCH FROM B. SUBTILIS BOUND TO A TRIAZOLO- TRIAZOLE-DIAMINE LIGAND IDENTIFIED BY VIRTUAL SCREENING | Descriptor: | 3,6-diamino-1,5-dihydro[1,2,4]triazolo[4,3-b][1,2,4]triazol-4-ium, ACETATE ION, COBALT HEXAMMINE(III), ... | Authors: | Daldrop, P, Reyes, F.E, Robinson, D.A, Hammond, C.M, Lilley, D.M.J, Brenk, R. | Deposit date: | 2010-08-06 | Release date: | 2011-04-06 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Novel ligands for a purine riboswitch discovered by RNA-ligand docking. Chem. Biol., 18, 2011
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2XNZ
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![BU of 2xnz by Molmil](/molmil-images/mine/2xnz) | xpt-pbuX C74U Riboswitch from B. subtilis bound to acetoguanamine identified by virtual screening | Descriptor: | 6-METHYL-1,3,5-TRIAZINE-2,4-DIAMINE, ACETATE ION, COBALT HEXAMMINE(III), ... | Authors: | Daldrop, P, Reyes, F.E, Robinson, D.A, Hammond, C.M, Lilley, D.M.J, Batey, R.T, Brenk, R. | Deposit date: | 2010-08-06 | Release date: | 2011-04-06 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Novel ligands for a purine riboswitch discovered by RNA-ligand docking. Chem. Biol., 18, 2011
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2Y5A
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![BU of 2y5a by Molmil](/molmil-images/mine/2y5a) | Cytochrome c peroxidase (CCP) W191G bound to 3-aminopyridine | Descriptor: | 3-AMINOPYRIDINE, CYTOCHROME C PEROXIDASE, MITOCHONDRIAL, ... | Authors: | Cappel, D, Wahlstrom, R, Brenk, R, Sotriffer, C.A. | Deposit date: | 2011-01-12 | Release date: | 2011-10-12 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | 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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2XO1
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![BU of 2xo1 by Molmil](/molmil-images/mine/2xo1) | xpt-pbuX C74U Riboswitch from B. subtilis bound to N6-methyladenine | Descriptor: | ACETATE ION, COBALT HEXAMMINE(III), Guanine riboswitch, ... | Authors: | Daldrop, P, Reyes, F.E, Robinson, D.A, Hammond, C.M, Lilley, D.M.J, Batey, R.T, Brenk, R. | Deposit date: | 2010-08-09 | Release date: | 2011-04-06 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Novel ligands for a purine riboswitch discovered by RNA-ligand docking. Chem. Biol., 18, 2011
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4UWJ
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![BU of 4uwj by Molmil](/molmil-images/mine/4uwj) | Crystal structure of Aspergillus fumigatus N-myristoyl transferase in complex with myristoyl CoA and a capped pyrazole sulphonamide ligand | Descriptor: | 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 | Authors: | 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. | Deposit date: | 2014-08-12 | Release date: | 2014-12-03 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | 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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4UWI
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![BU of 4uwi by Molmil](/molmil-images/mine/4uwi) | Crystal structure of Aspergillus fumigatus N-myristoyl transferase in complex with myristoyl CoA and a pyrazole sulphonamide ligand | Descriptor: | 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 | Authors: | 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. | Deposit date: | 2014-08-12 | Release date: | 2014-12-03 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | 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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7OC1
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![BU of 7oc1 by Molmil](/molmil-images/mine/7oc1) | Structure of Pseudomonas aeruginosa FabF mutant C164Q in complex with Platensimycin | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 2, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Georgiou, C, Brenk, R, Espeland, L.O, Klein, R. | Deposit date: | 2021-04-25 | Release date: | 2021-08-25 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | 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
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![BU of 7oc0 by Molmil](/molmil-images/mine/7oc0) | Structure of Pseudomonas aeruginosa FabF mutant C164Q in complex with a ligand (2S,4R)-2-(thiophen-2-yl)thiazolidine-4-carboxylic acid | Descriptor: | (2S,4R)-2-(thiophen-2-yl)thiazolidine-4-carboxylic acid, 3-oxoacyl-[acyl-carrier-protein] synthase 2, DIMETHYL SULFOXIDE, ... | Authors: | Georgiou, C, Brenk, R, Espeland, L.O, Klein, R. | Deposit date: | 2021-04-25 | Release date: | 2021-08-25 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | An Experimental Toolbox for Structure-Based Hit Discovery for P. aeruginosa FabF, a Promising Target for Antibiotics. Chemmedchem, 16, 2021
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7PPS
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![BU of 7pps by Molmil](/molmil-images/mine/7pps) | apo FabB from Pseudomonas aeruginosa with single point mutation C161A | Descriptor: | 1,2-ETHANEDIOL, 3-oxoacyl-[acyl-carrier-protein] synthase 1, CHLORIDE ION, ... | Authors: | Georgiou, C, Brenk, R, Yadrykhinsky, V. | Deposit date: | 2021-09-15 | Release date: | 2021-10-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Crystal structure of Pseudomonas aeruginosa FabB C161A, a template for structure-based design for new antibiotics. F1000Res, 10, 2021
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8PFZ
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![BU of 8pfz by Molmil](/molmil-images/mine/8pfz) | Pseudomonas aeruginosa FabF C164A mutant in complex with(S)-2-(1H-pyrazole-3-carboxamido)butanoic acid | Descriptor: | (2~{S})-2-(1~{H}-pyrazol-3-ylcarbonylamino)butanoic acid, 3-oxoacyl-[acyl-carrier-protein] synthase 2, CHLORIDE ION, ... | Authors: | Georgiou, C, Brenk, R, Yadrykhinsky, V, Espeland, L.O. | Deposit date: | 2023-06-17 | Release date: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | 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
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![BU of 8pd1 by Molmil](/molmil-images/mine/8pd1) | Pseudomonas aeruginosa FabF C164A mutant in complex with N-isopropyl-1H-imidazole-4-carboxamide | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 2, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Georgiou, C, Brenk, R, Yadrykhinsky, V, Espeland, L.O. | Deposit date: | 2023-06-11 | Release date: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | New starting points for antibiotics targeting P. aeruginosa FabF discovered by crystallographic fragment screening followed by hit expansion Chemrxiv, 2023
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8QM1
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![BU of 8qm1 by Molmil](/molmil-images/mine/8qm1) | wild type Pa.FabF in complex cerulenin | Descriptor: | (2S, 3R)-3-HYDROXY-4-OXO-7,10-TRANS,TRANS-DODECADIENAMIDE, 3-oxoacyl-[acyl-carrier-protein] synthase 2, ... | Authors: | Georgiou, C, Brenk, R, Espeland, L.O. | Deposit date: | 2023-09-21 | Release date: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | 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
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![BU of 8qer by Molmil](/molmil-images/mine/8qer) | Pseudomonas aeruginosa FabF C164A in complex with 4-(1H-pyrazole-3-carbonylamino)pentanoic acid | Descriptor: | (4~{R})-4-(1~{H}-pyrazol-3-ylcarbonylamino)pentanoic acid, 1,2-ETHANEDIOL, 3-oxoacyl-[acyl-carrier-protein] synthase 2, ... | Authors: | Yadrykhins'ky, V, Brenk, R, Georgiou, C. | Deposit date: | 2023-09-01 | Release date: | 2024-01-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | New starting points for antibiotics targeting P. aeruginosa FabF discovered by crystallographic fragment screening followed by hit expansion Chemrxiv, 2023
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8R0I
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![BU of 8r0i by Molmil](/molmil-images/mine/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 | Descriptor: | 1,2-ETHANEDIOL, 3-azanyl-N-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)benzamide, 3-oxoacyl-[acyl-carrier-protein] synthase 2, ... | Authors: | Yadrykhinsky, V, Brenk, R. | Deposit date: | 2023-10-31 | Release date: | 2024-03-06 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | 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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8R1V
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![BU of 8r1v by Molmil](/molmil-images/mine/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 | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 2, DIMETHYL SULFOXIDE, FORMIC ACID, ... | Authors: | Yadrykhinsky, V, Brenk, R. | Deposit date: | 2023-11-02 | Release date: | 2024-03-06 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.087 Å) | Cite: | 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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6TS9
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![BU of 6ts9 by Molmil](/molmil-images/mine/6ts9) | Crystal structure of GES-5 carbapenemase | Descriptor: | 1,2-ETHANEDIOL, BROMIDE ION, Beta-lactamase, ... | Authors: | Maso, L, Tondi, D, Klein, R, Montanari, M, Bellio, C, Celenza, G, Brenk, R, Cendron, L. | Deposit date: | 2019-12-20 | Release date: | 2020-03-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Targeting the Class A Carbapenemase GES-5 via Virtual Screening. Biomolecules, 10, 2020
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8CN7
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![BU of 8cn7 by Molmil](/molmil-images/mine/8cn7) | Pa.FabF-C164Q in complex with platencin | Descriptor: | 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 | Authors: | Georgiou, C, Brenk, R. | Deposit date: | 2023-02-22 | Release date: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | New starting points for antibiotics targeting P. aeruginosa FabF discovered by crystallographic fragment screening followed by hit expansion Chemrxiv, 2023
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