6G60
 
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6DRS
 | | Dihydrofolate Reductase (DHFR) of Aspergillus flavus in complex with a small molecule inhibitor | | Descriptor: | 3-{[(3R)-7,9-diamino-3-methyl-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]oxy}benzonitrile, Dihydrofolate reductase, putative, ... | | Authors: | Bensen, D.C, Fortier, J.M, Akers-Rodriguez, S, Tari, L.W. | | Deposit date: | 2018-06-12 | | Release date: | 2019-06-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.997 Å) | | Cite: | Prospecting for broad-spectrum inhibitors of fungal dihydrofolate reductase using a structure guided approach.
To Be Published
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5FQQ
 | | Last common ancestor of Gram-negative bacteria (GNCA4) beta-lactamase class A | | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, DI(HYDROXYETHYL)ETHER, GNCA4 LACTAMASE | | Authors: | Gavira, J.A, Martinez-Rodriguez, S, Risso, V.A, Sanchez-Ruiz, J.M. | | Deposit date: | 2015-12-14 | | Release date: | 2016-12-28 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | De novo active sites for resurrected Precambrian enzymes.
Nat Commun, 8, 2017
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5FQK
 | | W229D and F290W mutant of the last common ancestor of Gram-negative bacteria (GNCA4) beta-lactamase class A bound to 5(6)-nitrobenzotriazole (TS-analog) | | Descriptor: | 6-NITROBENZOTRIAZOLE, GNCA4 LACTAMASE W229D AND F290W | | Authors: | Gavira, J.A, Risso, V.A, Martinez-Rodriguez, S, Sanchez-Ruiz, J.M. | | Deposit date: | 2015-12-11 | | Release date: | 2016-12-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.767 Å) | | Cite: | De novo active sites for resurrected Precambrian enzymes.
Nat Commun, 8, 2017
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7A6G
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5FQI
 | | W229D and F290W mutant of the last common ancestor of Gram-negative bacteria (GNCA4) beta-lactamase class A | | Descriptor: | 1,2-ETHANEDIOL, 2-(2-METHOXYETHOXY)ETHANOL, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Gavira, J.A, Risso, V.A, Martinez-Rodriguez, S, Sanchez-Ruiz, J.M. | | Deposit date: | 2015-12-11 | | Release date: | 2016-12-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | De novo active sites for resurrected Precambrian enzymes.
Nat Commun, 8, 2017
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5G3P
 | | Bacillus cereus formamidase (BceAmiF) acetylated at the active site. | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Gavira, J.A, Conejero-Muriel, M, Martinez-Rodriguez, S. | | Deposit date: | 2016-04-29 | | Release date: | 2017-04-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | A novel cysteine carbamoyl-switch is responsible for the inhibition of formamidase, a nitrilase superfamily member.
Arch.Biochem.Biophys., 662, 2019
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5FQJ
 | | W229D mutant of the last common ancestor of Gram-negative bacteria (GNCA) beta-lactamase bound to 5(6)-nitrobenzotriazole (TS-analog) | | Descriptor: | 6-NITROBENZOTRIAZOLE, GNCA LACTAMASE W229D | | Authors: | Gavira, J.A, Martinez-Rodriguez, S, Risso, V.A, Sanchez-Ruiz, J.M. | | Deposit date: | 2015-12-11 | | Release date: | 2016-12-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.271 Å) | | Cite: | De novo active sites for resurrected Precambrian enzymes.
Nat Commun, 8, 2017
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5G3O
 | | Bacillus cereus formamidase (BceAmiF) inhibited with urea. | | Descriptor: | 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, DI(HYDROXYETHYL)ETHER, FORMAMIDASE, ... | | Authors: | Gavira, J.A, Martinez-Rodriguez, S, Conejero-Muriel, M. | | Deposit date: | 2016-04-29 | | Release date: | 2017-04-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | A novel cysteine carbamoyl-switch is responsible for the inhibition of formamidase, a nitrilase superfamily member.
Arch.Biochem.Biophys., 662, 2019
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8BV9
 | | Acylphosphatase from E. coli | | Descriptor: | 1,2-ETHANEDIOL, Acylphosphatase, GLYCEROL, ... | | Authors: | Gavira, J.A, Martinez-Rodriguez, S. | | Deposit date: | 2023-01-18 | | Release date: | 2023-10-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | First 3-D structural evidence of a native-like intertwined dimer in the acylphosphatase family.
Biochem.Biophys.Res.Commun., 682, 2023
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3VCY
 | | Structure of MurA (UDP-N-acetylglucosamine enolpyruvyl transferase), from Vibrio fischeri in complex with substrate UDP-N-acetylglucosamine and the drug fosfomycin. | | Descriptor: | GLYCEROL, PHOSPHATE ION, UDP-N-acetylglucosamine 1-carboxyvinyltransferase, ... | | Authors: | Bensen, D.C, Rodriguez, S, Nix, J, Cunningham, M.L, Tari, L.W. | | Deposit date: | 2012-01-04 | | Release date: | 2012-04-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.925 Å) | | Cite: | Structure of MurA (UDP-N-acetylglucosamine enolpyruvyl transferase) from Vibrio fischeri in complex with substrate UDP-N-acetylglucosamine and the drug fosfomycin.
Acta Crystallogr.,Sect.F, 68, 2012
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2Z70
 | | E.coli RNase 1 in complex with d(CGCGATCGCG) | | Descriptor: | CALCIUM ION, DNA (5'-D(*DCP*DGP*DCP*DGP*DAP*DTP*DCP*DGP*DCP*DG)-3'), Ribonuclease I | | Authors: | Martinez-Rodriguez, S, Loris, R, Messens, J. | | Deposit date: | 2007-08-09 | | Release date: | 2008-06-24 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Nonspecific base recognition mediated by water bridges and hydrophobic stacking in ribonuclease I from Escherichia coli
Protein Sci., 17, 2008
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4KSH
 | | Dna gyrase atp binding domain of enterococcus faecalis in complex with a small molecule inhibitor (7-({4-[(3R)-3-AMINOPYRROLIDIN-1-YL]-5-CHLORO-6-ETHYL-7H-PYRROLO[2,3-D]PYRIMIDIN-2-YL}SULFANYL)-1,5-NAPHTHYRIDIN-1(4H)-OL) | | Descriptor: | 7-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)-1,5-naphthyridin-1(4H)-ol, DNA gyrase subunit B, GLYCEROL | | Authors: | Bensen, D.C, Akers-Rodriguez, S, Tari, L.W. | | Deposit date: | 2013-05-17 | | Release date: | 2014-01-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | A new class of type iia topoisomerase inhibitors with broad-spectrum antibacterial activity
To be Published
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4KFG
 | | The DNA Gyrase B ATP binding domain of Escherichia coli in complex with a small molecule inhibitor. | | Descriptor: | 6-fluoro-4-[(3aR,6aR)-hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-N-methyl-2-[(2-methylpyrimidin-5-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine, DNA gyrase subunit B, SULFATE ION | | Authors: | Bensen, D.C, Akers-Rodriguez, S, Lam, T, Tari, L.W. | | Deposit date: | 2013-04-26 | | Release date: | 2014-01-15 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A new class of type IIA topoisomerase inhibitors with broad-spectrum antibacterial activity
To be Published
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4KQV
 | | Topoisomerase iv atp binding domain of francisella tularensis in complex with a small molecule inhibitor | | Descriptor: | 6-fluoro-4-[(3aR,6aR)-hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-N-methyl-2-[(2-methylpyrimidin-5-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine, IODIDE ION, Topoisomerase IV, ... | | Authors: | Bensen, D.C, Akers-Rodriguez, S, Lam, T, Tari, L.W. | | Deposit date: | 2013-05-15 | | Release date: | 2014-01-15 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | A new class of type iia topoisomerase inhibitors with
broad-spectrum antibacterial activity
To be Published
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3DWT
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9FI9
 | | Human PIF + Z48847594 (OCCUPANCY 0.7) | | Descriptor: | ATP-dependent DNA helicase PIF1, MAGNESIUM ION, N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]acetamide, ... | | Authors: | Bax, B.D, Sanders, C.M, Antson, A.A, Brandao-Neto, J. | | Deposit date: | 2024-05-28 | | Release date: | 2024-10-02 | | Method: | X-RAY DIFFRACTION (1.727 Å) | | Cite: | Structure-based discovery of first inhibitors targeting the helicase activity of human PIF1
Nucleic Acids Research, 2024
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3S8J
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3S8K
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6HW1
 | | ROOM TEMPERATURE STRUCTURE OF LIPASE FROM T. LANUGINOSA AT 2.5 A RESOLUTION IN CHIPX MICROFLUIDIC DEVICE | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Lipase, MAGNESIUM ION, ... | | Authors: | Gavira, J.A, Fernadez-Penas, R, Martinez-Rodriguez, S, Verdugo-Escamilla, C. | | Deposit date: | 2018-10-11 | | Release date: | 2018-10-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A simple and versatile microfluidic device for efficient biomacromolecule crystallization and structural analysis by serial crystallography.
Iucrj, 6, 2019
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4OMO
 | | Crystal structure of the c-Src tyrosine kinase SH3 domain mutant Q128E | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, NICKEL (II) ION, Proto-oncogene tyrosine-protein kinase Src | | Authors: | Camara-Artigas, A, Bacarizo, J. | | Deposit date: | 2014-01-27 | | Release date: | 2014-12-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | Electrostatic Effects in the Folding of the SH3 Domain of the c-Src Tyrosine Kinase: pH-Dependence in 3D-Domain Swapping and Amyloid Formation.
Plos One, 9, 2014
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4OML
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4OMN
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4OMP
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4JZ4
 | | Crystal structure of chicken c-Src-SH3 domain: monomeric form | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, NICKEL (II) ION, Proto-oncogene tyrosine-protein kinase Src | | Authors: | Camara-Artigas, A. | | Deposit date: | 2013-04-02 | | Release date: | 2014-04-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Electrostatic Effects in the Folding of the SH3 Domain of the c-Src Tyrosine Kinase: pH-Dependence in 3D-Domain Swapping and Amyloid Formation.
Plos One, 9, 2014
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