6B6G
 
 | | Crystal Structure of GABA Aminotransferase bound to (S)-3-Amino-4-(difluoromethylenyl)cyclopent-1-ene-1-carboxylic acid, an Potent Inactivatorfor the Treatment of Addiction | | Descriptor: | (3R,4E)-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]cyclopent-1-ene-1,3-dicarboxylic acid, 4-aminobutyrate aminotransferase, mitochondrial, ... | | Authors: | Mascarenhas, R, Juncosa, J.I, Takaya, K, Le, L.V, Moschitto, M.J, Silverman, R.B, Liu, D. | | Deposit date: | 2017-10-02 | | Release date: | 2018-02-14 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Design and Mechanism of (S)-3-Amino-4-(difluoromethylenyl)cyclopent-1-ene-1-carboxylic Acid, a Highly Potent gamma-Aminobutyric Acid Aminotransferase Inactivator for the Treatment of Addiction.
J. Am. Chem. Soc., 140, 2018
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4ZO2
 | | AidC, a Dizinc Quorum-Quenching Lactonase | | Descriptor: | Acylhomoserine lactonase, ZINC ION | | Authors: | Mascarenhas, R, Thomas, P.W, Wu, C.-X, Nocek, B.P, Hoang, Q, Fast, W, Liu, D. | | Deposit date: | 2015-05-05 | | Release date: | 2015-07-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.09 Å) | | Cite: | Structural and Biochemical Characterization of AidC, a Quorum-Quenching Lactonase with Atypical Selectivity.
Biochemistry, 54, 2015
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4ZO3
 | | AidC, a Dizinc Quorum-Quenching Lactonase, in complex with a product N-hexnoyl-L-homoserine | | Descriptor: | Acylhomoserine lactonase, N-hexanoyl-L-homoserine, ZINC ION | | Authors: | Mascarenhas, R, Thomas, P.W, Wu, C.-X, Nocek, B.P, Hoang, Q, Fast, W, Liu, D. | | Deposit date: | 2015-05-05 | | Release date: | 2015-07-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Structural and Biochemical Characterization of AidC, a Quorum-Quenching Lactonase with Atypical Selectivity.
Biochemistry, 54, 2015
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6D9F
 | | Protein 60 with aldehyde deformylating oxidase activity from Kitasatospora setae | | Descriptor: | 1,2-ETHANEDIOL, FE (III) ION, Putative VlmB homolog, ... | | Authors: | Arenas, R, Wilson, D.K, Mak, W.S, Siegel, J.B. | | Deposit date: | 2018-04-28 | | Release date: | 2019-05-08 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Discovery, Design, and Structural Characterization of Alkane-Producing Enzymes across the Ferritin-like Superfamily.
Biochemistry, 59, 2020
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8QAI
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8QAH
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8QKD
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8QAG
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6EWF
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6EU5
 | | Leishmania major N-myristoyltransferase with bound myristoyl-CoA and inhibitor | | Descriptor: | 4-[3-[(8~{a}~{R})-3,4,6,7,8,8~{a}-hexahydro-1~{H}-pyrrolo[1,2-a]pyrazin-2-yl]propyl]-2,6-bis(chloranyl)-~{N}-methyl-~{N}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide, Glycylpeptide N-tetradecanoyltransferase, TETRADECANOYL-COA | | Authors: | Brenk, R, Kehrein, J, Kersten, C. | | Deposit date: | 2017-10-27 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.496083 Å) | | Cite: | How To Design Selective Ligands for Highly Conserved Binding Sites: A Case Study UsingN-Myristoyltransferases as a Model System.
J.Med.Chem., 2019
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6F56
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4NEJ
 | | Small molecular fragment bound to crystal contact interface of Interleukin-2 | | Descriptor: | 5-methylfuran-2-carboxylic acid, Interleukin-2 | | Authors: | Brenke, R, Jehle, S, Vajda, S, Allen, K.N, Kozakov, D. | | Deposit date: | 2013-10-29 | | Release date: | 2014-11-19 | | Method: | X-RAY DIFFRACTION (1.919 Å) | | Cite: | Small molecular fragments bound to binding energy hot-spot in crystal contact interface of Interleukin-2
To be Published
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8FMI
 | | Crystal structure of human KRAS at 1.12 A | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, MAGNESIUM ION | | Authors: | Brenner, R, Landgraf, A, Gonzalez-Gutierrez, G, Bum-Erdene, K, Meroueh, S.O. | | Deposit date: | 2022-12-23 | | Release date: | 2023-11-29 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Crystal Packing Reveals a Potential Autoinhibited KRAS Dimer Interface and a Strategy for Small-Molecule Inhibition of RAS Signaling.
Biochemistry, 62, 2023
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8FMJ
 | | Crystal structure of human KRAS in space group R32 | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Brenner, R, Landgraf, A, Gonzalez-Gutierrez, G, Bum-Erdene, K, Meroueh, S.O. | | Deposit date: | 2022-12-23 | | Release date: | 2023-11-22 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Crystal Packing Reveals a Potential Autoinhibited KRAS Dimer Interface and a Strategy for Small-Molecule Inhibition of RAS Signaling.
Biochemistry, 62, 2023
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8FMK
 | | Crystal structure of human KRAS with extended switch I loop | | Descriptor: | CHLORIDE ION, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Brenner, R, Landgraf, A, Gonzalez-Gutierrez, G, Bum-Erdene, K, Meroueh, S.O. | | Deposit date: | 2022-12-23 | | Release date: | 2023-11-22 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Crystal Packing Reveals a Potential Autoinhibited KRAS Dimer Interface and a Strategy for Small-Molecule Inhibition of RAS Signaling.
Biochemistry, 62, 2023
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5UBK
 | | Inactive S1A/N269D-cpPvdQ mutant in complex with the pyoverdine precursor PVDIq reveals a specific binding pocket for the D-Tyr of this substrate | | Descriptor: | Acyl-homoserine lactone acylase PvdQ, N-[(1R)-1-{(6S)-6-[(2-amino-2-oxoethyl)carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl}-2-(4-hydroxyphenyl)ethyl]-N~2~-tetradecanoyl-L-glutamine | | Authors: | Mascarenhas, R, Catlin, D, Wu, R, Clevenger, K, Fast, W, Liu, D. | | Deposit date: | 2016-12-20 | | Release date: | 2017-03-01 | | Last modified: | 2019-11-27 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Circular Permutation Reveals a Chromophore Precursor Binding Pocket of the Siderophore Tailoring Enzyme PvdQ
To Be Published
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3U3W
 | | Crystal Structure of Bacillus thuringiensis PlcR in complex with the peptide PapR7 and DNA | | Descriptor: | 5'-D(P*AP*TP*AP*TP*GP*AP*AP*AP*TP*AP*TP*TP*GP*CP*AP*TP*AP*G)-3', 5'-D(P*CP*TP*AP*TP*GP*CP*AP*AP*TP*AP*TP*TP*TP*CP*AP*TP*AP*T)-3', C-terminus heptapeptide from PapR protein, ... | | Authors: | Grenha, R, Slamti, L, Bouillaut, L, Lereclus, D, Nessler, S. | | Deposit date: | 2011-10-06 | | Release date: | 2013-01-09 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural basis for the activation mechanism of the PlcR virulence regulator by the quorum-sensing signal peptide PapR.
Proc.Natl.Acad.Sci.USA, 110, 2013
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5VWO
 | | Ornithine aminotransferase inactivated by (1R,3S,4S)-3-amino-4-fluorocyclopentane-1-carboxylic acid (FCP) | | Descriptor: | (1S,3S,4E)-3-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-4-iminocyclopentane-1-carboxylic acid, Ornithine aminotransferase, mitochondrial | | Authors: | Mascarenhas, R, Liu, D, Le, H, Silverman, R. | | Deposit date: | 2017-05-22 | | Release date: | 2017-08-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.773 Å) | | Cite: | Selective Targeting by a Mechanism-Based Inactivator against Pyridoxal 5'-Phosphate-Dependent Enzymes: Mechanisms of Inactivation and Alternative Turnover.
Biochemistry, 56, 2017
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5VWR
 | | E.coli Aspartate aminotransferase-(1R,3S,4S)-3-amino-4-fluorocyclopentane-1-carboxylic acid (FCP)-alpha-ketoglutarate | | Descriptor: | (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-glutamic acid, Aspartate aminotransferase, GLYCEROL | | Authors: | Mascarenhas, R, Liu, D, Le, H, Silverman, R. | | Deposit date: | 2017-05-22 | | Release date: | 2017-09-13 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Selective Targeting by a Mechanism-Based Inactivator against Pyridoxal 5'-Phosphate-Dependent Enzymes: Mechanisms of Inactivation and Alternative Turnover.
Biochemistry, 56, 2017
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2BZB
 | | NMR Solution Structure of a protein aspartic acid phosphate phosphatase from Bacillus Anthracis | | Descriptor: | CONSERVED DOMAIN PROTEIN | | Authors: | Grenha, R, Rzechorzek, N.J, Brannigan, J.A, Ab, E, Folkers, G.E, De Jong, R.N, Diercks, T, Wilkinson, A.J, Kaptein, R, Wilson, K.S. | | Deposit date: | 2005-08-14 | | Release date: | 2006-09-25 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Structural characterization of Spo0E-like protein-aspartic acid phosphatases that regulate sporulation in bacilli.
J. Biol. Chem., 281, 2006
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2C0S
 | | NMR Solution Structure of a protein aspartic acid phosphate phosphatase from Bacillus Anthracis | | Descriptor: | CONSERVED DOMAIN PROTEIN | | Authors: | Grenha, R, Rzechorzek, N.J, Brannigan, J.A, Ab, E, Folkers, G.E, De Jong, R.N, Diercks, T, Wilkinson, A.J, Kaptein, R, Wilson, K.S. | | Deposit date: | 2005-09-07 | | Release date: | 2006-09-25 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Structural characterization of Spo0E-like protein-aspartic acid phosphatases that regulate sporulation in bacilli.
J. Biol. Chem., 281, 2006
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3QSU
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1XE3
 | | Crystal Structure of purine nucleoside phosphorylase DeoD from Bacillus anthracis | | Descriptor: | CHLORIDE ION, purine nucleoside phosphorylase | | Authors: | Grenha, R, Levdikov, V.M, Fogg, M, Blagova, E.V, Brannigan, J.A, Wilkinson, A.J, Wilson, K.S, Structural Proteomics in Europe (SPINE) | | Deposit date: | 2004-09-09 | | Release date: | 2004-10-26 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Structure of purine nucleoside phosphorylase (DeoD) from Bacillus anthracis.
Acta Crystallogr.,Sect.F, 61, 2005
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1YPF
 | | Crystal Structure of GuaC (BA5705) from Bacillus anthracis at 1.8 A Resolution | | Descriptor: | GMP reductase | | Authors: | Grenha, R, Levdikov, V.M, Blagova, E.V, Fogg, M.J, Brannigan, J.A, Wilkinson, A.J, Wilson, K.S, Structural Proteomics in Europe (SPINE) | | Deposit date: | 2005-01-31 | | Release date: | 2006-02-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structure of GuaC (BA5705) from Bacillus anthracis at 1.8 A Resolution.
To be Published
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2ANZ
 | | cytochrome c peroxidase in complex with 2,6-diaminopyridine | | Descriptor: | Cytochrome c peroxidase, mitochondrial, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K. | | Deposit date: | 2005-08-11 | | Release date: | 2006-04-11 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006
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