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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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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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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4LE9
 | | Crystal structure of a chimeric c-Src-SH3 domain | | Descriptor: | Proto-oncogene tyrosine-protein kinase Src, TRIETHYLENE GLYCOL | | Authors: | Camara-Artigas, A, Martinez-Rodriguez, S, Ortiz-Salmeron, E, Martin-Garcia, J.M. | | Deposit date: | 2013-06-25 | | Release date: | 2014-05-07 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.344 Å) | | Cite: | 3D domain swapping in a chimeric c-Src SH3 domain takes place through two hinge loops.
J.Struct.Biol., 186, 2014
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7PTH
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7PTJ
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7APP
 | | Structure of Lipase TL from capillary grown crystal in the presence of agarose | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, FORMIC ACID, Lipase, ... | | Authors: | Gavira, J.A, Martinez-Rodriguez, S, Fernande-Penas, R, Verdugo-Escamilla, C. | | Deposit date: | 2020-10-19 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Production of Cross-Linked Lipase Crystals at a Preparative Scale.
Cryst.Growth Des., 21, 2021
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6DTC
 | | Dihydrofolate Reductase (DHFR) of Aspergillus flavus in complex with a small molecule inhibitor | | Descriptor: | (3R)-3-methyl-4-[3-(1H-tetrazol-5-yl)phenoxy]-2,3-dihydrofuro[2,3-f]quinazoline-7,9-diamine, Dihydrofolate reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Bensen, D.C, Fortier, J.M, Akers-Rodriguez, S, Tari, L.W. | | Deposit date: | 2018-06-15 | | Release date: | 2019-06-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Prospecting for broad-spectrum inhibitors of fungal dihydrofolate reductase using a structure guided approach.
To be published
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7A6G
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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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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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7APN
 | | Structure of Lipase TL from bulk agarose grown crystal | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Lipase, ... | | Authors: | Gavira, J.A, Martinez-Rodriguez, S, Fernande-Penas, R, Verdugo-Escamilla, C. | | Deposit date: | 2020-10-19 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Production of Cross-Linked Lipase Crystals at a Preparative Scale.
Cryst.Growth Des., 21, 2021
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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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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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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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6EIU
 | | Crystal structure of KDM5B in complex with KDOPZ29a | | Descriptor: | 1,2-ETHANEDIOL, 8-oxidanyl-6-phenyl-7-propan-2-yl-imidazo[1,2-b]pyridazine-3-carbonitrile, DIMETHYL SULFOXIDE, ... | | Authors: | Srikannathasan, V, Newman, J.A, Szykowska, A, Wright, M, Ruda, G.F, Vazquez-Rodriguez, S.A, Kupinska, K, Strain-Damerell, C, Burgess-Brown, N.A, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Huber, K, von Delft, F. | | Deposit date: | 2017-09-19 | | Release date: | 2018-05-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Crystal structure of KDM5B in complex with KDOPZ29a.
to be published
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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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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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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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6EK6
 | | Crystal structure of KDM5B in complex with S49195a. | | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, Lysine-specific demethylase 5B,Lysine-specific demethylase 5B, ... | | Authors: | Srikannathasan, V, Szykowska, A, Newman, J.A, Ruda, G.F, Strain-Damerell, C, Burgess-Brown, N.A, Vazquez-Rodriguez, S, Wright, M, Brennan, P.E, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Huber, K, von Delft, F. | | Deposit date: | 2017-09-25 | | Release date: | 2018-03-14 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystal structure of KDM5B in complex with S49195a.
To be published
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6EIY
 | | Crystal structure of KDM5B in complex with KDOPZ000034a. | | Descriptor: | 1,2-ETHANEDIOL, 2-chloranyl-~{N}-[2-[4-(3-cyano-7-oxidanylidene-6-propan-2-yl-4~{H}-pyrazolo[1,5-a]pyrimidin-5-yl)pyrazol-1-yl]ethyl]ethanamide, DIMETHYL SULFOXIDE, ... | | Authors: | Srikannathasan, V, Newman, J.A, Szykowska, A, Wright, M, Ruda, G.F, Vazquez-Rodriguez, S.A, Kupinska, K, Strain-Damerell, C, Burgess-Brown, N.A, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Huber, K, von Delft, F. | | Deposit date: | 2017-09-19 | | Release date: | 2018-05-02 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Crystal structure of KDM5B in complex with KDOPZ000034a.
to be published
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6EJ0
 | | Crystal structure of KDM5B in complex with KDOPZ000049a. | | Descriptor: | 1,2-ETHANEDIOL, 7-oxidanylidene-6-propan-2-yl-5-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]-6~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile, DIMETHYL SULFOXIDE, ... | | Authors: | Srikannathasan, V, Newman, J.A, Szykowska, A, Wright, M, Ruda, G.F, Vazquez-Rodriguez, S.A, Kupinska, K, Strain-Damerell, C, Burgess-Brown, N.A, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Huber, K, von Delft, F. | | Deposit date: | 2017-09-19 | | Release date: | 2018-05-02 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Crystal structure of KDM5B in complex with KDOPZ000049a.
to be published
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6EJ1
 | | Crystal structure of KDM5B in complex with KDOPZ48a. | | Descriptor: | 1,2-ETHANEDIOL, 5-[1-[1-(2-chloranylethanoyl)piperidin-4-yl]pyrazol-4-yl]-7-oxidanylidene-6-propan-2-yl-4~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile, DIMETHYL SULFOXIDE, ... | | Authors: | Srikannathasan, V, Newman, J.A, Szykowska, A, Wright, M, Ruda, G.F, Vazquez-Rodriguez, S.A, Kupinska, K, Strain-Damerell, C, Burgess-Brown, N.A, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Huber, K, von Delft, F. | | Deposit date: | 2017-09-19 | | Release date: | 2018-05-02 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Crystal structure of KDM5B in complex with KDOPZ48a.
to be published
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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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6EIN
 | | Crystal structure of KDM5B in complex with S49365a. | | Descriptor: | 1,2-ETHANEDIOL, 8-[4-[2-(4-propanoylpiperazin-1-yl)ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, Lysine-specific demethylase 5B,Lysine-specific demethylase 5B, ... | | Authors: | Srikannathasan, V, Newman, J.A, Szykowska, A, Wright, M, Ruda, G.F, Vazquez-Rodriguez, S.A, Kupinska, K, Strain-Damerell, C, Burgess-Brown, N.A, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Huber, K, von Delft, F. | | Deposit date: | 2017-09-19 | | Release date: | 2018-05-02 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Crystal structure of KDM5B in complex with S49365a.
To Be Published
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