Insight into the mechanism of the IMP-1 metallo-β-lactamase by molecular dynamics simulations
暂无分享,去创建一个
[1] H. Berendsen,et al. ALGORITHMS FOR MACROMOLECULAR DYNAMICS AND CONSTRAINT DYNAMICS , 1977 .
[2] Kenneth M. Merz,et al. Force Field Design for Metalloproteins , 1991 .
[3] M Karplus,et al. Zinc binding in proteins and solution: A simple but accurate nonbonded representation , 1995, Proteins.
[4] F. Jørgensen,et al. Structural Differences of Matrix Metalloproteinases. Homology Modeling and Energy Minimization of Enzyme-Substrate Complexes , 2000, Journal of biomolecular structure & dynamics.
[5] P E Wright,et al. Dynamics of the metallo-beta-lactamase from Bacteroides fragilis in the presence and absence of a tight-binding inhibitor. , 2000, Biochemistry.
[6] C. Brooks,et al. Modeling of the metallo‐β‐lactamase from B. fragilis: Structural and dynamic effects of inhibitor binding , 2001, Proteins.
[7] J. Frère,et al. Crystal structure of the IMP-1 metallo beta-lactamase from Pseudomonas aeruginosa and its complex with a mercaptocarboxylate inhibitor: binding determinants of a potent, broad-spectrum inhibitor. , 2000, Biochemistry.
[8] Angelo Vedani,et al. A new force field for modeling metalloproteins , 1990 .
[9] K. Merz,et al. Insights into the structure and dynamics of the dinuclear zinc beta-lactamase site from Bacteroides fragilis. , 2002, Biochemistry.
[10] J. Frère,et al. Biochemical Characterization of the Pseudomonas aeruginosa 101/1477 Metallo-β-Lactamase IMP-1 Produced byEscherichia coli , 1999, Antimicrobial Agents and Chemotherapy.
[11] J. Frère,et al. Catalytic properties of class A beta-lactamases: efficiency and diversity. , 1998, The Biochemical journal.
[12] D. Frenkel,et al. Molecular dynamics simulations. , 2002, Current opinion in structural biology.
[13] B. Leiting,et al. Inhibition of IMP-1 metallo-beta-lactamase and sensitization of IMP-1-producing bacteria by thioester derivatives. , 1999, FEMS microbiology letters.
[14] Mark A. Murcko,et al. Inhibition of carbonic anhydrase , 1991 .
[15] T. Palzkill,et al. Identification of residues critical for metallo‐β‐lactamase function by codon randomization and selection , 2001 .
[16] K. Kaur,et al. Mechanism of inhibition of the class C beta-lactamase of Enterobacter cloacae P99 by cyclic acyl phosph(on)ates: rescue by return. , 2001, Journal of the American Chemical Society.
[17] R. Ambler,et al. The structure of beta-lactamases. , 1980, Philosophical transactions of the Royal Society of London. Series B, Biological sciences.
[18] G C Roberts,et al. Thiomandelic acid, a broad spectrum inhibitor of zinc beta-lactamases: kinetic and spectroscopic studies. , 2001, The Journal of biological chemistry.
[19] M. Page,et al. Structure-based design of beta-lactamase inhibitors. 1. Synthesis and evaluation of bridged monobactams. , 1998, Journal of medicinal chemistry.
[20] J. Frère,et al. The 3‐D structure of a zinc metallo‐beta‐lactamase from Bacillus cereus reveals a new type of protein fold. , 1995 .
[21] Z Wang,et al. On the mechanism of the metallo-beta-lactamase from Bacteroides fragilis. , 1999, Biochemistry.
[22] U. Ryde,et al. Molecular dynamics simulations of alcohol dehydrogenase with a four‐ or five‐coordinate catalytic zinc ion , 1995, Proteins.
[23] Y. Pang. Successful molecular dynamics simulation of two zinc complexes bridged by a hydroxide in phosphotriesterase using the cationic dummy atom method , 2001, Proteins.
[24] C. Fierke,et al. Reversal of the hydrogen bond to zinc ligand histidine-119 dramatically diminishes catalysis and enhances metal equilibration kinetics in carbonic anhydrase II. , 1996, Biochemistry.
[25] Arieh Warshel,et al. Free energy relationships in metalloenzyme-catalyzed reactions. Calculations of the effects of metal ion substitutions in staphylococcal nuclease , 1990 .
[26] P. Kollman,et al. A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules , 1995 .
[27] K. Merz,et al. Molecular dynamics simulations of the mononuclear zinc-beta-lactamase from Bacillus cereus complexed with benzylpenicillin and a quantum chemical study of the reaction mechanism. , 2001, Journal of the American Chemical Society.
[28] N. Sharma,et al. Succinic Acids as Potent Inhibitors of Plasmid-borne IMP-1 Metallo-β-lactamase* , 2001, The Journal of Biological Chemistry.
[29] G. Cornaglia,et al. Characterization of the Metallo-β-Lactamase Determinant of Acinetobacter baumannii AC-54/97 Reveals the Existence of blaIMP Allelic Variants Carried by Gene Cassettes of Different Phylogeny , 2000, Antimicrobial Agents and Chemotherapy.
[30] Yuan-Ping Pang,et al. Ab Initio Calculations of Proton Dissociation Energies of Zinc Ligands: Hypothesis of Imidazolate as Zinc Ligand in Proteins , 1999 .
[31] M. Page,et al. Structure-based design of beta-lactamase inhibitors. 2. Synthesis and evaluation of bridged sulfactams and oxamazins. , 1998, Journal of medicinal chemistry.
[32] J. B. Jones,et al. Structure-based design guides the improved efficacy of deacylation transition state analogue inhibitors of TEM-1 beta-Lactamase(,). , 2000, Biochemistry.
[33] C. Hodge,et al. Fitting an inhibitor into the active site of thermolysin: A molecular dynamics case study , 1996, Proteins.
[34] W F van Gunsteren,et al. Molecular‐dynamics simulation of the β domain of metallothionein with a semi‐empirical treatment of the metal core , 2000, Proteins.
[35] J. Richardson,et al. Determination and analysis of the 2 A-structure of copper, zinc superoxide dismutase. , 1980, Journal of molecular biology.
[36] T. Sawai,et al. Characterization of the active-site residues asparagine 167 and lysine 161 of the IMP-1 metallo beta-lactamase. , 2001, FEMS microbiology letters.
[37] Kenneth M. Merz,et al. Solvent Dynamics and Mechanism of Proton Transfer in Human Carbonic Anhydrase II , 1999 .
[38] K Schulten,et al. VMD: visual molecular dynamics. , 1996, Journal of molecular graphics.
[39] K M Merz,et al. Molecular dynamics simulations of the mononuclear zinc-beta-lactamase from Bacillus cereus. , 2001, Journal of the American Chemical Society.