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 | | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 2, DIMETHYL SULFOXIDE, FORMIC ACID, ... | | Authors: | Georgiou, C, Brenk, R, Espeland, L.O. | | Deposit date: | 2023-06-22 | | Release date: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Design, Quality and Validation of the EU-OPENSCREEN Fragment Library Poised to a High-Throughput Screening Collection
Rsc Med Chem, 2024
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6GJR
 | | Cyclophilin A complexed with tri-vector ligand 9. | | Descriptor: | Peptidyl-prolyl cis-trans isomerase A, ethyl 2-[[(4-aminophenyl)methyl-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]carbamoyl]amino]ethanoate | | Authors: | Georgiou, C, De Simone, A, Walkinshaw, M.D, Michel, J. | | Deposit date: | 2018-05-16 | | Release date: | 2018-11-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors.
Chem Sci, 10, 2019
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6GJY
 | | Cyclophilin A complexed with tri-vector ligand 5. | | Descriptor: | Peptidyl-prolyl cis-trans isomerase A, ethyl 2-[[(4-aminophenyl)methyl-prop-2-ynyl-carbamoyl]amino]ethanoate | | Authors: | Georgiou, C, De Simone, A, Walkinshaw, M.D, Michel, J. | | Deposit date: | 2018-05-17 | | Release date: | 2018-11-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors.
Chem Sci, 10, 2019
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6GJP
 | | Cyclophilin A complexed with tri-vector ligand 7. | | Descriptor: | Peptidyl-prolyl cis-trans isomerase A, ethyl 2-[[(4-aminophenyl)methyl-(cyclopropylmethyl)carbamoyl]amino]ethanoate | | Authors: | Georgiou, C, De Simone, A, Walkinshaw, M.D, Michel, J. | | Deposit date: | 2018-05-16 | | Release date: | 2018-11-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors.
Chem Sci, 10, 2019
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6GJL
 | | Cyclophilin A complexed with tri-vector ligand 10. | | Descriptor: | Peptidyl-prolyl cis-trans isomerase A, ethyl 2-[[(4-aminophenyl)methyl-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)carbamoyl]amino]ethanoate | | Authors: | Georgiou, C, De Simone, A, Walkinshaw, M.D, Michel, J. | | Deposit date: | 2018-05-16 | | Release date: | 2018-11-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors.
Chem Sci, 10, 2019
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6GJN
 | | Cyclophilin A complexed with tri-vector ligand 15. | | Descriptor: | 1-[(4-aminophenyl)methyl]-3-[2-[(2~{R})-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-1-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]urea, FORMIC ACID, GLYCEROL, ... | | Authors: | Georgiou, C, De Simone, A, Walkinshaw, M.D, Michel, J. | | Deposit date: | 2018-05-16 | | Release date: | 2018-11-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors.
Chem Sci, 10, 2019
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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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6GJJ
 | | Cyclophilin A complexed with tri-vector ligand 2. | | Descriptor: | Peptidyl-prolyl cis-trans isomerase A, ethyl 2-[[(4-aminophenyl)methyl-propyl-carbamoyl]amino]ethanoate | | Authors: | Georgiou, C, De Simone, A, Walkinshaw, M.D, Michel, J. | | Deposit date: | 2018-05-16 | | Release date: | 2018-11-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors.
Chem Sci, 10, 2019
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6GJI
 | | Cyclophilin A complexed with the tri-vector ligand 8. | | Descriptor: | GLYCEROL, Peptidyl-prolyl cis-trans isomerase A, ethyl 2-[[(4-aminophenyl)methyl-[(1-methyl-1,2,3-triazol-4-yl)methyl]carbamoyl]amino]ethanoate | | Authors: | Georgiou, C, De Simone, A, Walkinshaw, M.D, Michel, J. | | Deposit date: | 2018-05-16 | | Release date: | 2018-11-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors.
Chem Sci, 10, 2019
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6GJM
 | | Cyclophilin A complexed with tri-vector ligand 4. | | Descriptor: | Peptidyl-prolyl cis-trans isomerase A, ethyl 2-[[(4-aminophenyl)methyl-propyl-carbamoyl]amino]ethanoate | | Authors: | Georgiou, C, De Simone, A, Walkinshaw, M.D, Michel, J. | | Deposit date: | 2018-05-16 | | Release date: | 2018-11-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.354 Å) | | Cite: | A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors.
Chem Sci, 10, 2019
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6GS6
 | | Cyclophilin A single mutant D66A in complex with an inhibitor. | | Descriptor: | DIMETHYL SULFOXIDE, Peptidyl-prolyl cis-trans isomerase A, ethyl N-[(4-aminobenzyl)carbamoyl]glycinate | | Authors: | Georgiou, C, De Simone, A, Juarez-Jimenez, J, Walkinshaw, M.D, Michel, J. | | Deposit date: | 2018-06-13 | | Release date: | 2019-06-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Dynamic design: manipulation of millisecond timescale motions on the energy landscape of cyclophilin A
Chem Sci, 2020
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5SN7
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5SNL
 | | PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z2027049478 | | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 2, 5-(1,3-thiazol-2-yl)-1H-1,2,4-triazole, DIMETHYL SULFOXIDE, ... | | Authors: | Brenk, R, Georgiou, C. | | Deposit date: | 2022-05-30 | | Release date: | 2023-12-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | PanDDA analysis group deposition
Chemrxiv, 2023
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5SNH
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5SO2
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5SNT
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5SOC
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5SNF
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5SNZ
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5SNB
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5SNR
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5SOG
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5SO9
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5SN5
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5SN9
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