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Statements

Subject Item
n2:RIV%2F61989592%3A15310%2F08%3A00005481%21RIV09-MSM-15310___
rdf:type
skos:Concept n7:Vysledek
dcterms:description
Molecular dynamics (MD) simulations at normal and high temperature were used to study the flexibility and malleability of three microsomal cytochromes P450 (CYPs): CYP3A4, CYP2C9, and CYP2A6. Comparison of B-factors (describing the atomic fluctuations) between X-ray and MD data shows that the X-ray B-factors are significantly lower in the regions where the crystal contacts occur than for other regions. Consequently, the conclusions about CYP flexibility based solely on the X-ray data might be misleading. Comparison of flexibility patterns of the three CYPs enabled common features and variations in flexibility and malleability of the studied CYPs to be identified. The previously described pattern of flexibility in topological elements of microsomal CYPs (a rigid heme binding core, a malleable distal side and intermediately flexible proximal side) was confirmed. These topological features provide an important combination of high stereo- and regio-specificity (mediated by the relative rigidity in the nei Práce představuje molekulárně dynamické simulace CYP 3A4, 2C9 a 2A6 za normálních podmínek a za zvýšené teploty. Dále je definována flexibilita jednotlivých systémů a určen společný vzor. Molecular dynamics (MD) simulations at normal and high temperature were used to study the flexibility and malleability of three microsomal cytochromes P450 (CYPs): CYP3A4, CYP2C9, and CYP2A6. Comparison of B-factors (describing the atomic fluctuations) between X-ray and MD data shows that the X-ray B-factors are significantly lower in the regions where the crystal contacts occur than for other regions. Consequently, the conclusions about CYP flexibility based solely on the X-ray data might be misleading. Comparison of flexibility patterns of the three CYPs enabled common features and variations in flexibility and malleability of the studied CYPs to be identified. The previously described pattern of flexibility in topological elements of microsomal CYPs (a rigid heme binding core, a malleable distal side and intermediately flexible proximal side) was confirmed. These topological features provide an important combination of high stereo- and regio-specificity (mediated by the relative rigidity in the nei
dcterms:title
Flexibility of Human Cytochromes P450: Molecular Dynamics Reveals Differences between CYPs 3A4, 2C9, and 2A6, which Correlate with Their Substrate Preferences Flexibility of Human Cytochromes P450: Molecular Dynamics Reveals Differences between CYPs 3A4, 2C9, and 2A6, which Correlate with Their Substrate Preferences Flexibilita lidských cytochromů P450: Molekulová dynamika odhaluje rozdíly mezi CYP 3A4, 2C9 a 2A6, které korelují s jejich substrátovou preferencí
skos:prefLabel
Flexibilita lidských cytochromů P450: Molekulová dynamika odhaluje rozdíly mezi CYP 3A4, 2C9 a 2A6, které korelují s jejich substrátovou preferencí Flexibility of Human Cytochromes P450: Molecular Dynamics Reveals Differences between CYPs 3A4, 2C9, and 2A6, which Correlate with Their Substrate Preferences Flexibility of Human Cytochromes P450: Molecular Dynamics Reveals Differences between CYPs 3A4, 2C9, and 2A6, which Correlate with Their Substrate Preferences
skos:notation
RIV/61989592:15310/08:00005481!RIV09-MSM-15310___
n3:aktivita
n4:P n4:Z
n3:aktivity
P(1P05OC050), P(LC512), Z(MSM6198959216)
n3:cisloPeriodika
27
n3:dodaniDat
n15:2009
n3:domaciTvurceVysledku
n10:3151948 n10:7271859
n3:druhVysledku
n18:J
n3:duvernostUdaju
n14:S
n3:entitaPredkladatele
n17:predkladatel
n3:idSjednocenehoVysledku
368166
n3:idVysledku
RIV/61989592:15310/08:00005481
n3:jazykVysledku
n11:eng
n3:klicovaSlova
Cytochrome P450; molecular dynamics; flexibility
n3:klicoveSlovo
n8:flexibility n8:Cytochrome%20P450 n8:molecular%20dynamics
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[C8D997C0653D]
n3:nazevZdroje
Journal of Physical Chemistry B
n3:obor
n19:CF
n3:pocetDomacichTvurcuVysledku
2
n3:pocetTvurcuVysledku
3
n3:projekt
n13:1P05OC050 n13:LC512
n3:rokUplatneniVysledku
n15:2008
n3:svazekPeriodika
112
n3:tvurceVysledku
Anzenbacher, Pavel Otyepka, Michal Skopalík, Josef
n3:zamer
n12:MSM6198959216
s:issn
1520-6106
s:numberOfPages
9
n16:organizacniJednotka
15310