التفاصيل البيبلوغرافية
| العنوان: |
Interaction of Human β Defensin Type 3 (hBD-3) with Different PIP2-Containing Membranes, a Molecular Dynamics Simulation Study |
| المؤلفون: |
Liqun Zhang (115900) |
| سنة النشر: |
2021 |
| المجموعة: |
Smithsonian Institution: Digital Repository |
| مصطلحات موضوعية: |
Biophysics, Biochemistry, Cell Biology, Molecular Biology, Pharmacology, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, two loop regions, thus forming clusters, positively charged residues, play important roles, order parameter calculations, form three pairs, lasting hydrogen bonds, 3 analogue binds, negatively charged pops, form hydrogen bonds, six cysteine residues, stable binding structure, stable binding sites, 3 dimers binding, popc bilayer mixing, 3 disrupting pip2, mixed lipid membrane, pops mixed bilayers, stable binding, bilayers mixed, mixed membrane |
| الوصف: |
Human β defensin type 3 (hBD-3) is a cysteine-rich small antibacterial peptide. It belongs to the human innate immune system. hBD-3 has six cysteine residues, which form three pairs of disulfide bonds, and those bonds break in the reducing condition. It is known that hBD-3 can interact with bacterial membrane, and even eukaryotic cell membrane, which has a low concentration of phosphatidylinositol 4,5-bisphosphate (PIP2) lipids. PIP2 is a vital component in cell membranes and has been found to play important roles during antimicrobial peptide (AMP) interaction with membranes. To understand the functional mechanism of hBD-3 interacting with PIP2-containing membranes, the binding structures of hBD-3 on 1-palmitoyl-2-oleoyl- sn -glycero-3-phosphocholine (POPC) bilayers mixed with 10% of PIP2 were predicted using two kinds of methods. The first one is by placing the hBD-3 monomer in different orientations above the POPC + 10%PIP2 membrane to set up five different initial simulation systems and performing long-term simulations on each to predict the most stable binding structure. It was found that hBD-3 analogue binds on the mixed lipid membrane on the two loop regions. The second method is by running long-term simulations on one or nine hBD-3 dimers binding on POPC mixed with 10%PIP2 lipid bilayer starting from the solid-state NMR (ssNMR)-suggested orientation. The dimer dissociated, and the most stable binding of hBD-3 in wild-type on the mixed membrane is also through the two loop regions, which agrees with the prediction from both the first method and the lipid self-assembly result. The PIP2 lipids can form long-lasting hydrogen bonds with positively charged residues such as Arg and Lys on hBD-3, thus forming clusters with hBD-3. As a comparison, hBD-3 dimers binding with a combined bilayer having 1,2-palmitoyl-oleoyl- sn -glycero-3-phosphoserine (POPS) on the upper and POPC on the lower leaflets and the combined POPS + POPC bilayer mixing with 10%PIP2 were also studied. The long-term simulation result shows that ... |
| نوع الوثيقة: |
article in journal/newspaper |
| اللغة: |
unknown |
| Relation: |
https://figshare.com/articles/journal_contribution/Interaction_of_Human_Defensin_Type_3_hBD-3_with_Different_PIP2-Containing_Membranes_a_Molecular_Dynamics_Simulation_Study/16563627 |
| DOI: |
10.1021/acs.jcim.1c00805.s001 |
| الاتاحة: |
https://doi.org/10.1021/acs.jcim.1c00805.s001 |
| Rights: |
CC BY-NC 4.0 |
| رقم الانضمام: |
edsbas.AA27F712 |
| قاعدة البيانات: |
BASE |