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
|
|
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
|
|
7PTH
 | |
7PTJ
 | |
4UHU
 | | W229D mutant of the last common ancestor of Gram-negative bacteria (GNCA) beta-lactamase class A | | Descriptor: | ACETATE ION, FORMIC ACID, GNCA LACTAMASE W229D | | Authors: | Gavira, J.A, Risso, V.A, Martinez-Rodriguez, S, Sanchez-Ruiz, J.M. | | Deposit date: | 2015-03-25 | | Release date: | 2016-04-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.305 Å) | | Cite: | De novo active sites for resurrected Precambrian enzymes.
Nat Commun, 8, 2017
|
|
3N5F
 | | Crystal Structure of L-N-carbamoylase from Geobacillus stearothermophilus CECT43 | | Descriptor: | CACODYLATE ION, COBALT (II) ION, ISOPROPYL ALCOHOL, ... | | Authors: | Garcia-Pino, A, Martinez-Rodriguez, S, Gavira, J.A. | | Deposit date: | 2010-05-25 | | Release date: | 2011-05-25 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Mutational and structural analysis of L-N-carbamoylase reveals new insights into a peptidase m20/m25/m40 family member.
J.Bacteriol., 194, 2012
|
|
6YC5
 | |
6YBI
 | |
6YBO
 | |
6YBX
 | |
6YBR
 | |
6YBF
 | |
3DC8
 | |
4HX3
 | | Crystal structure of Streptomyces caespitosus sermetstatin in complex with S. caespitosus snapalysin | | Descriptor: | Extracellular small neutral protease, GLYCEROL, Neutral proteinase inhibitor ScNPI, ... | | Authors: | Trillo-Muyo, S, Martinez-Rodriguez, S, Arolas, J.L, Gomis-Ruth, F.X. | | Deposit date: | 2012-11-09 | | Release date: | 2012-12-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Mechanism of action of a Janus-faced single-domain protein inhibitor simultaneously targeting two peptidase classes
CHEM SCI, 4, 2013
|
|
4HX2
 | | Crystal structure of Streptomyces caespitosus sermetstatin in complex with Bacillus licheniformis subtilisin | | Descriptor: | (2R,2'R)-3,3'-oxydipropane-1,2-diol, ACETATE ION, CACODYLATE ION, ... | | Authors: | Trillo-Muyo, S, Martinez-Rodriguez, S, Arolas, J.L, Gomis-Ruth, F.X. | | Deposit date: | 2012-11-09 | | Release date: | 2012-12-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Mechanism of action of a Janus-faced single-domain protein inhibitor simultaneously targeting two peptidase classes
CHEM SCI, 4, 2013
|
|
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
|
|
4HWX
 | | Crystal structure of Streptomyces caespitosus sermetstatin | | Descriptor: | ACETATE ION, GLYCEROL, Neutral proteinase inhibitor ScNPI | | Authors: | Trillo-Muyo, S, Martinez-Rodriguez, S, Arolas, J.L, Gomis-Ruth, F.X. | | Deposit date: | 2012-11-09 | | Release date: | 2012-12-05 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Mechanism of action of a Janus-faced single-domain protein inhibitor simultaneously targeting two peptidase classes
CHEM SCI, 4, 2013
|
|
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
|
|
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
|
|
6YRS
 | | Structure of a new variant of GNCA ancestral beta-lactamase | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Gavira, J.A, Risso, V, Martinez-Rodriguez, S, Sanchez-Ruiz, J.M, Modi, T, Ozkan, S.B. | | Deposit date: | 2020-04-20 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Hinge-shift mechanism as a protein design principle for the evolution of beta-lactamases from substrate promiscuity to specificity.
Nat Commun, 12, 2021
|
|
8QME
 | |
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
|
|
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
|
|
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
|
|
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
|
|
