Abstract：
:The human antioxidant protein, HAH1, is an important participant in a Cu(I) transport chain, delivering one Cu(I) ion to the Wilson's (WND) or Menkes disease protein (MNK). Full geometry optimizations and second-derivative calculations were performed on several binding site models using the B3LYP functional to derive parameters for the construction of a novel molecular mechanical (MM) force field for Cu(I) and its ligating residues in HAH1. MM minimization and molecular dynamics (MD) calculations were then performed using the AMBER suite to validate the newly generated force field. The X-ray crystal structure of the protein and the geometry of the Cu(I) binding site within the protein were reproduced by the MD simulations on the protein based on rmsd and visual inspection, validating the new force field parameters. The results from the quantum mechanical (QM) and MD simulations suggest that either a two- or three-coordinate exchange reaction is preferred and that it is unlikely that a four-coordinate Cu(I) species plays a role in copper exchange.
journal_name
Biochemistryjournal_title
Biochemistryauthors
Op't Holt BT,Merz KM Jrdoi
10.1021/bi7007195subject
Has Abstractpub_date
2007-07-31 00:00:00pages
8816-26issue
30eissn
0006-2960issn
1520-4995journal_volume
46pub_type
杂志文章相关文献
BIOCHEMISTRY文献大全abstract：:Recent studies of DNA hairpin loops have shown considerable dependence of the stability on the sequence of the loop [Senior, M., Jones, R. A., & Breslauer, K. J. (1988a) Proc. Natl. Acad. Sci. U.S.A. 85, 6242-6246; Xodo, L. E., Manzini, G., Quadrifoglio, F., van der Marel, G., & van Boom, J. H. (1989) Biochimie 71, 79...
journal_title：Biochemistry
pub_type： 杂志文章
doi：10.1021/bi00181a026
更新日期：1994-04-19 00:00:00
abstract：:We demonstrate a general strategy for determining structures from showers of microcrystals. It uses acoustic droplet ejection to transfer 2.5 nL droplets from the surface of microcrystal slurries, through the air, onto mounting micromesh pins. Individual microcrystals are located by raster-scanning a several-micromete...
journal_title：Biochemistry
pub_type： 杂志文章
doi：10.1021/bi200549x
更新日期：2011-05-31 00:00:00
abstract：:Thymidylate synthetase catalyzes an exchange of tritium of [5-3H]dUMP for protons of water in the absence of CH2-H4folate. The turnover number for this reaction is some 45,000-fold lower than that of dTMP formation and Km is 1.2 X 10(-5) M, similar to the dissociation constant of the enzyme-dUMP complex determined by ...
journal_title：Biochemistry
pub_type： 杂志文章
doi：10.1021/bi00580a016
更新日期：1979-06-26 00:00:00
abstract：:The binding of ATP to pertussis toxin and its components, the A subunit and B oligomer, was investigated. Whereas, radiolabeled ATP bound to the B oligomer and pertussis toxin, no binding to the A subunit was observed. The binding of [3H]ATP to pertussis toxin and the B oligomer was inhibited by nucleotides. The relat...
journal_title：Biochemistry
pub_type： 杂志文章
doi：10.1021/bi00478a003
更新日期：1990-07-03 00:00:00
abstract：:In prokaryotes, a large share of the proteins are secreted from the cell through a process that requires their translocation across the cytoplasmic membrane. This process is mediated by the universally conserved Sec system with homologues in the endoplasmic reticulum and thylakoid membranes of eukaryotes. The Sec syst...
journal_title：Biochemistry
pub_type： 杂志文章,评审
doi：10.1021/bi400913x
更新日期：2013-10-01 00:00:00
abstract：:The X-ray crystal structure of a salicylhydroxamic acid (SHA) inhibitory complex with human myeloperoxidase (MPO) has been determined at 2.3 A resolution. The aromatic ring of the inhibitor binds to a hydrophobic region at the entrance to the distal heme pocket between heme pyrrole ring D and the side chain of Arg 239...
journal_title：Biochemistry
pub_type： 杂志文章
doi：10.1021/bi960577m
更新日期：1996-08-20 00:00:00
abstract：:Depletion of Ca2+ and/or Cl- ions from PSII membranes blocks the electron-transfer reactions that precede O2 evolution on the oxidizing side of the enzyme. Illumination of these inhibited preparations at 273 K generates a paramagnetic species that is detectable by low-temperature (T < 20 K) EPR as a signal in the g = ...
journal_title：Biochemistry
pub_type： 杂志文章
doi：10.1021/bi972980e
更新日期：1998-05-05 00:00:00
abstract：:The importance of a specific hydrogen bond between thermolysin and a phosphonamidate inhibitor, Z-NHCH2-PO(O-)-Leu-Leu (1) [Bartlett, P. A., & Marlowe, C. K. (1987) Science (Washington D.C.) 235, 569-571], has been reevaluated. We have determined the inhibition constants (binding free energies) for thermolysin of phos...
journal_title：Biochemistry
pub_type： 杂志文章
doi：10.1021/bi00438a006
更新日期：1989-06-13 00:00:00
abstract：:In vitro transcription assays have been used to study the rate of ribonucleic acid (RNA) synthesis from the Escherichia coli lactose promotor mutant lacL8UV5 contained on a 203-bp (base pair) restriction fragment. The half-life of long (63-base) RNA production from heparin-resistant RNA polymerase-promotor complexes w...
journal_title：Biochemistry
pub_type： 杂志文章
doi：10.1021/bi00511a003
更新日期：1981-04-14 00:00:00
abstract：:Anastellin is a small recombinant fragment derived from the extracellular matrix protein fibronectin; it comprises the first type III (FN3) domain without the two N-terminal β-strands. It inhibits angiogenesis, tumor growth, and metastasis in mouse models and requires endogenous fibronectin for its in vivo anti-angiog...
journal_title：Biochemistry
pub_type： 杂志文章
doi：10.1021/acs.biochem.7b00633
更新日期：2017-09-05 00:00:00
abstract：:We have visualized by freeze-etch electron microscopy the macromolecular complexes of complement, C5b-8 and C5b-9, respectively, assembled on synthetic phospholipid bilayers. These complexes were formed sequentially by using purified human complement components C5b-6 followed by C7, C8, and C9. Complexes of C5b-8 were...
journal_title：Biochemistry
pub_type： 杂志文章
doi：10.1021/bi00428a019
更新日期：1989-01-24 00:00:00
abstract：:We have used 2D 1H NMR to determine the structure of glucagon-like peptide-1-(7-36) amide bound to a dodecylphosphocholine micelle. In this membranelike environment, the peptide hormone is shown to have a structure similar to that observed for glucagon. It consists of an N-terminal random coil segment (residues 1-7), ...
journal_title：Biochemistry
pub_type： 杂志文章
doi：10.1021/bi00178a009
更新日期：1994-03-29 00:00:00
abstract：:The organization of the higher order structure of chromatin has been examined in chicken erythrocyte. Chromatin solubilized during the time course of a gentle micrococcal nuclease digestion of nuclei shows a continuous variation in the distribution of molecular weights. Electron microscopy studies of large chromatin f...
journal_title：Biochemistry
pub_type： 杂志文章
doi：10.1021/bi00553a002
更新日期：1980-06-10 00:00:00
abstract：:Cytochrome c-553 from Desulfovibrio vulgaris exhibits a highly exposed heme and an unusually low reduction potential with respect to other c-type cytochromes. Solvent heme exposure has been indicated as one of the most important factors in modulating the midpoint potential of the redox center. To test this hypothesis,...
journal_title：Biochemistry
pub_type： 杂志文章
doi：10.1021/bi025759x
更新日期：2002-07-09 00:00:00
abstract：:Bean-deleterious Pseudomonas A214 produced the extracellular yellow-green, fluorescent siderophore [microbial iron(III) transport agent] pseudobactin A214 under iron-limiting conditions. Pseudobactin A214 has a molecular formula of C46H64N13O22 and a molecular mass of 1151 g/mol. Pseudobactin A214 contained an N-block...
journal_title：Biochemistry
pub_type： 杂志文章
doi：10.1021/bi00367a022
更新日期：1986-09-23 00:00:00
abstract：:Glycerol stabilizes the triple-helical structure of solubilized calf skin collagen. The equilibrium melting temperature of the protein increased linearly from 38.0 degrees C in AS buffer (0.01 M NaOAc and 0.02 M NaCl, pH 4.0) to 43.0 degrees C in AS and 6 M glycerol buffer. To understand the thermodynamic basis of thi...
journal_title：Biochemistry
pub_type： 杂志文章
doi：10.1021/bi00353a004
更新日期：1986-03-11 00:00:00
abstract：:The natural product hypericin is a photosensitive polycyclic aromatic dione compound, which has been widely investigated because of its virucidal and antitumor properties. Although it has been suggested that singlet oxygen or a radical species might be responsible for its biological action, its mechanism of action rem...
journal_title：Biochemistry
pub_type： 杂志文章
doi：10.1021/bi991147+
更新日期：1999-08-31 00:00:00
abstract：:Oligonucleotides labeled with hexachlorofluorescein (hex) have enabled the interaction of the restriction endonuclease EcoRV with DNA to be evaluated using fluorescence anisotropy. The sensitivity of hex allowed measurements at oligonucleotide concentrations as low as 1 nM, enabling K(D) values in the low nanomolar ra...
journal_title：Biochemistry
pub_type： 杂志文章
doi：10.1021/bi001956p
更新日期：2001-02-27 00:00:00
abstract：:Rat brain and kidney cDNA libraries were constructed and screened with a cDNA insert corresponding to the mRNA for the sheep kidney Na+,K+-ATPase catalytic subunit. The alpha-subunit cDNAs isolated from the kidney library were derived from a single class of messenger RNA, and the brain cDNAs were derived from three cl...
journal_title：Biochemistry
pub_type： 杂志文章
doi：10.1021/bi00373a001
更新日期：1986-12-16 00:00:00
abstract：:PhnZ utilizes a mixed valence diiron(II/III) cofactor and O2 to oxidatively cleave the carbon-phosphorus bond of (R)-2-amino-1-hydroxyethylphosphonic acid to form glycine and orthophosphate. The active site residues Y24 and E27 are proposed to mediate induced-fit recognition of the substrate and access of O2 to one of...
journal_title：Biochemistry
pub_type： 杂志文章
doi：10.1021/acs.biochem.9b00145
更新日期：2019-12-31 00:00:00
abstract：:The fate of plasma and nuclear membrane polypeptides in preparations of acidic chromosomal protein from chicken erythrocytes has been investigated. It is shown that detergent extraction procedures (Nonidet P-40, Triton X-100, and saponin), commonly employed in the preparation of acidic chromosomal protein, cannot be r...
journal_title：Biochemistry
pub_type： 杂志文章
doi：10.1021/bi00670a034
更新日期：1976-12-14 00:00:00
abstract：:Galactosyl- and glucosylceramide, globoside, and dihydrolactosylceramide, bearing [2,2-2H2]stearic acid, have been studied at a concentration of 10 mol% in bilayers of dimyristoylphosphatidylcholine by 2H NMR. The quadrupolar splitting delta vQ of the C2 deuterons were measured at several temperatures in the range of ...
journal_title：Biochemistry
pub_type： 杂志文章
doi：10.1021/bi00232a019
更新日期：1991-05-07 00:00:00
abstract：:A mouse monoclonal anti-7-(O-carboxymethyl)oximinoestradiol antibody was photoaffinity labeled with two cross-reactive 6alpha- and 6beta-(5-azido-2-nitrobenzoyl)amido[17alpha-3H]estradiol photoreagents (6alpha- and 6beta-ANBA-[17alpha-3H]estradiol). Covalently bound radioactivity was found exclusively on the light cha...
journal_title：Biochemistry
pub_type： 杂志文章
doi：10.1021/bi962645a
更新日期：1997-06-24 00:00:00
abstract：:We have used a fluorescent analogue of ATP, mantATP [2'(3')-O-(N-methylanthraniloyl)-adenosine 5'-triphosphate; Hiratsuka T. (1983) Biochim. Biophys. Acta 742, 496-508], and made a detailed kinetic study of the interaction of mantATP and mantADP with S1 and acto-S1. We have shown that these analogues behave like ATP a...
journal_title：Biochemistry
pub_type： 杂志文章
doi：10.1021/bi00216a017
更新日期：1991-01-15 00:00:00
abstract：:Thioredoxin reductase from Escherichia coli is a member of the pyridine nucleotide-disulfide oxidoreductase family, and contains one FAD and one redox-active disulfide per subunit. It is known that two other well-studied members of this family, lipoamide dehydrogenase and glutathione reductase, cycle between the two e...
journal_title：Biochemistry
pub_type： 杂志文章
doi：10.1021/bi952521i
更新日期：1996-04-16 00:00:00
abstract：:We have performed a kinetic and thermodynamic analysis of 3D(pol) derivatives containing substitutions in the ribose-binding pocket with ATP analogues containing correct and incorrect sugar configurations. We find that Asp-238, a residue in structural motif A that is conserved in all RNA-dependent RNA polymerases, is ...
journal_title：Biochemistry
pub_type： 杂志文章
doi：10.1021/bi035429s
更新日期：2004-05-11 00:00:00
abstract：:ZntA from Escherichia coli confers resistance to toxic concentrations of Pb2+, Zn2+, and Cd2+. It is a member of the P1B-ATPase transporter superfamily, which includes the human Cu+-transporting proteins ATP7A and ATP7B. P1B-type ATPases typically have a hydrophilic N-terminal metal-binding domain and eight transmembr...
journal_title：Biochemistry
pub_type： 杂志文章
doi：10.1021/acs.biochem.0c00770
更新日期：2020-12-01 00:00:00
abstract：:B₁₂-dependent enzymes employ radical species with exceptional prowess to catalyze some of the most chemically challenging, thermodynamically unfavorable reactions. However, dealing with highly reactive intermediates is an extremely demanding task, requiring sophisticated control strategies to prevent unwanted side rea...
journal_title：Biochemistry
pub_type： 杂志文章
doi：10.1021/bi500050k
更新日期：2014-06-17 00:00:00
abstract：:We have investigated the role of the labile terminal domains of the core histones on the stability of the subunits of the protein core of the nucleosome by studying the thermodynamic behavior of the products of limited trypsin digestion of these subunits. The thermal stabilities of the truncated H2A-H2B dimer and the ...
journal_title：Biochemistry
pub_type： 杂志文章
doi：10.1021/bi0110140
更新日期：2001-10-30 00:00:00
abstract：:The constant fragment of the immunoglobulin light chain in which the intramolecular disulfide bond is reduced (reduced CL fragment) assumes a conformation very similar to that of the intact CL fragment and contains two sulfhydryl groups buried in the interior of the molecule [Goto, Y., & Hamaguchi, K. (1979) J. Bioche...
journal_title：Biochemistry
pub_type： 杂志文章
doi：10.1021/bi00358a013
更新日期：1986-05-20 00:00:00
