7PTJ
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5FQM
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![BU of 5fqm by Molmil](/molmil-images/mine/5fqm) | Last common ancestor of Gram Negative Bacteria (GNCA) Class A beta- lactamase | Descriptor: | GLYCEROL, GNCA BETA LACTAMASE, SULFATE ION | Authors: | Martinez Rodriguez, S, Gavira, J.A, Risso, V.A, Sanchez Ruiz, J.M. | Deposit date: | 2015-12-12 | Release date: | 2017-01-18 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | De novo active sites for resurrected Precambrian enzymes. Nat Commun, 8, 2017
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6G5Z
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6G60
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5FQJ
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![BU of 5fqj by Molmil](/molmil-images/mine/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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5FQQ
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![BU of 5fqq by Molmil](/molmil-images/mine/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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5G3O
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![BU of 5g3o by Molmil](/molmil-images/mine/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: | 2024-01-10 | 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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5FQK
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![BU of 5fqk by Molmil](/molmil-images/mine/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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5G3P
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![BU of 5g3p by Molmil](/molmil-images/mine/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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5FQI
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![BU of 5fqi by Molmil](/molmil-images/mine/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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3VCY
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![BU of 3vcy by Molmil](/molmil-images/mine/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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8BGA
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![BU of 8bga by Molmil](/molmil-images/mine/8bga) | Structure of Mpro in complex with FGA146 | Descriptor: | 3C-like proteinase nsp5, 4-methoxy-~{N}-[(2~{S})-4-methyl-1-[[(2~{S})-4-nitro-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]-1~{H}-indole-2-carboxamide | Authors: | Medrano, F.J, Romero, A. | Deposit date: | 2022-10-27 | Release date: | 2023-11-08 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.982 Å) | Cite: | Peptidyl nitroalkene inhibitors of main protease rationalized by computational and crystallographic investigations as antivirals against SARS-CoV-2. Commun Chem, 7, 2024
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4JZ4
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![BU of 4jz4 by Molmil](/molmil-images/mine/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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4JZ3
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![BU of 4jz3 by Molmil](/molmil-images/mine/4jz3) | Crystal structure of the chicken c-Src-SH3 domain intertwined dimer | Descriptor: | DI(HYDROXYETHYL)ETHER, Proto-oncogene tyrosine-protein kinase Src, TRIETHYLENE GLYCOL | Authors: | Camara-Artigas, A. | Deposit date: | 2013-04-02 | Release date: | 2014-04-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.852 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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2Z70
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![BU of 2z70 by Molmil](/molmil-images/mine/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: | 2023-11-01 | 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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4K4O
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![BU of 4k4o by Molmil](/molmil-images/mine/4k4o) | The DNA Gyrase B ATP binding domain of Enterococcus faecalis 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, TERTIARY-BUTYL ALCOHOL | Authors: | Bensen, D.C, Akers-Rodriguez, S, Lam, T, Tari, L.W. | Deposit date: | 2013-04-12 | Release date: | 2014-01-15 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | A new class of type IIA topoisomerase inhibitors with broad-spectrum antibacterial
activity To be Published
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4KSG
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![BU of 4ksg by Molmil](/molmil-images/mine/4ksg) | Dna gyrase atp binding domain of enterococcus faecalis in complex with a small molecule inhibitor (4-[(1S,5R,6R)-6-AMINO-1-METHYL-3-AZABICYCLO[3.2.0]HEPT-3-YL]-6-FLUORO-N-METHYL-2-[(2-METHYLPYRIMIDIN-5-YL)OXY]-9H-PYRIMIDO[4,5-B]INDOL-8-AMINE) | Descriptor: | 4-[(1S,5R,6R)-6-amino-1-methyl-3-azabicyclo[3.2.0]hept-3-yl]-6-fluoro-N-methyl-2-[(2-methylpyrimidin-5-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine, DNA gyrase subunit B, TERTIARY-BUTYL ALCOHOL | 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 (1.75 Å) | Cite: | A new class of type iia topoisomerase inhibitors with
broad-spectrum antibacterial activity To be Published
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4KTN
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![BU of 4ktn by Molmil](/molmil-images/mine/4ktn) | Dna gyrase atp binding domain of enterococcus faecalis in complex with a small molecule inhibitor ((3S)-1-[2-(PYRIDO[2,3-B]PYRAZIN-7-YLSULFANYL)-9H-PYRIMIDO[4,5-B]INDOL-4-YL]PYRROLIDIN-3-AMINE) | Descriptor: | (3S)-1-[2-(pyrido[2,3-b]pyrazin-7-ylsulfanyl)-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidin-3-amine, DNA gyrase subunit B | Authors: | Bensen, D.C, Akers-rodriguez, S, Tari, L.W. | Deposit date: | 2013-05-20 | Release date: | 2014-01-15 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | A new class of type iia topoisomerase inhibitors with
broad-spectrum antibacterial activity To be Published
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4KSH
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![BU of 4ksh by Molmil](/molmil-images/mine/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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3DWT
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6HW1
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![BU of 6hw1 by Molmil](/molmil-images/mine/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
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![BU of 4omo by Molmil](/molmil-images/mine/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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3S8J
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3S8K
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![BU of 3s8k by Molmil](/molmil-images/mine/3s8k) | |
6GCV
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![BU of 6gcv by Molmil](/molmil-images/mine/6gcv) | Ligand binding domain (LBD) of the p. aeruginosa nitrate receptor McpN | Descriptor: | ACETATE ION, Chemotaxis transducer, NITRATE ION, ... | Authors: | Gavira, J.A, Krell, T, Martin-Mora, D, Ortega, A. | Deposit date: | 2018-04-19 | Release date: | 2018-09-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | The Molecular Mechanism of Nitrate Chemotaxis via Direct Ligand Binding to the PilJ Domain of McpN. MBio, 10, 2019
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