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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4NEJ
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![BU of 4nej by Molmil](/molmil-images/mine/4nej) | Small molecular fragment bound to crystal contact interface of Interleukin-2 | Descriptor: | 5-methylfuran-2-carboxylic acid, Interleukin-2 | Authors: | Brenke, R, Jehle, S, Vajda, S, Allen, K.N, Kozakov, D. | Deposit date: | 2013-10-29 | Release date: | 2014-11-19 | Method: | X-RAY DIFFRACTION (1.919 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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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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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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5AG4
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![BU of 5ag4 by Molmil](/molmil-images/mine/5ag4) | CRYSTAL STRUCTURE OF LEISHMANIA MAJOR N-MYRISTOYLTRANSFERASE (NMT) WITH BOUND MYRISTOYL-COA AND A THIAZOLIDINONE LIGAND | Descriptor: | (2S)-3-(3-chlorophenyl)-2-(pyridin-2-yl)-1,3-thiazolidin-4-one, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA | Authors: | 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. | Deposit date: | 2015-01-29 | Release date: | 2015-10-07 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | 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
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![BU of 5age by Molmil](/molmil-images/mine/5age) | CRYSTAL STRUCTURE OF LEISHMANIA MAJOR N-MYRISTOYLTRANSFERASE (NMT) WITH BOUND MYRISTOYL-COA AND A BENZOMORPHOLINONE LIGAND | Descriptor: | 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 | Authors: | 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. | Deposit date: | 2015-01-29 | Release date: | 2015-10-07 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | 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
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![BU of 5ag7 by Molmil](/molmil-images/mine/5ag7) | CRYSTAL STRUCTURE OF LEISHMANIA MAJOR N-MYRISTOYLTRANSFERASE (NMT) WITH BOUND MYRISTOYL-COA AND A BENZOMORPHOLINE LIGAND | Descriptor: | GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA, ethyl (3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetate | Authors: | 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. | Deposit date: | 2015-01-29 | Release date: | 2015-10-07 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | 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
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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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8COU
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![BU of 8cou by Molmil](/molmil-images/mine/8cou) | Pa.FabF-C164Q in complex with 3-acetamido-4-methoxybenzoic acid | Descriptor: | 3-acetamido-4-methoxy-benzoic acid, 3-oxoacyl-[acyl-carrier-protein] synthase 2, DIMETHYL SULFOXIDE, ... | Authors: | Georgiou, C, Brenk, R. | Deposit date: | 2023-02-28 | Release date: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.68 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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8CN5
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8COV
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8CN8
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8CNG
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8CN4
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![BU of 8cn4 by Molmil](/molmil-images/mine/8cn4) | Pa.FabF-C164Q in complex with 5-acetamido-2-chlorobenzoic acid | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 2, 5-acetamido-2-chloranyl-benzoic acid, DIMETHYL SULFOXIDE, ... | Authors: | Georgiou, C, Brenk, R. | Deposit date: | 2023-02-21 | Release date: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.67 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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8CNE
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8CN2
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![BU of 8cn2 by Molmil](/molmil-images/mine/8cn2) | Pa.FabF-C164Q in complex with N-isobutyl-1H-pyrazole-3-carboxamide | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 2, DIMETHYL SULFOXIDE, ~{N}-(2-methylpropyl)-1~{H}-pyrazole-3-carboxamide | Authors: | Georgiou, C, Brenk, R. | Deposit date: | 2023-02-21 | Release date: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.88 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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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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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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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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