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Potential role of salt-bridges in the hinge-like movement of apicomplexa specific β-hairpin of Plasmodium and Toxoplasma profilins: A molecular dynamics simulation study.
Profilin is one of the actin-binding proteins that regulate dynamics of actin polymerization. It plays a key role in cell motility and invasion. It also interacts with several other proteins notably through its poly-L-proline (PLP) binding site. Profilin in apicomplexa is characterized by a unique mini-domain consisting of a large β-hairpin extension and an acidic loop which is relatively longer in Plasmodium species. Profilin is essential for the invasive blood stages of Plasmodium falciparum. In the current study, unbound profilins from Plasmodium falciparum (Pf), Toxoplasma gondii (Tg), and Homo sapiens (Hs) were subjected to molecular dynamics (MD) simulations for a timeframe of 100 ns each to understand the conformational dynamics of these proteins. It was found that the β-hairpin of profilins from Pf and Tg shows a hinge-like movement. This movement in Pf profilin may possibly be driven by the loss of a salt-bridge within profilin. The impact of this conformational change on actin binding was assessed by docking three dimensional (3D) structures of profilin from Pf and Tg with their corresponding actins using ClusPro2.0. The stability of docked Pf profilin-actin complex was assessed through a 50 ns MD simulation. As Hs profilin I does not have the apicomplexa specific mini-domain, MD simulation was performed for this protein and its dynamics was compared to that of profilins from Pf and Tg. Using an immunoinformatics approach, potential epitope regions were predicted for Pf profilin. This has a potential application in the design of vaccines as they mapped to its unique mini-domain.
Authors : Kadirvel Priyadarsini , Anishetty Sharmila ,
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Pathways :
WP1788: Bile acid and bile salt metabolism
Related Genes :
[TRPM2 EREG1 KNP3 LTRPC2 TRPC7] Transient receptor potential cation channel subfamily M member 2 (Estrogen-responsive element-associated gene 1 protein) (Long transient receptor potential channel 2) (LTrpC-2) (LTrpC2) (Transient receptor potential channel 7) (TrpC7) (Transient receptor potential melastatin 2)
[TRPM8 LTRPC6 TRPP8] Transient receptor potential cation channel subfamily M member 8 (Long transient receptor potential channel 6) (LTrpC-6) (LTrpC6) (Transient receptor potential p8) (Trp-p8)
[Trpm2 Ltrpc2 Trpc7] Transient receptor potential cation channel subfamily M member 2 (Long transient receptor potential channel 2) (LTrpC-2) (LTrpC2) (Transient receptor potential channel 7) (TrpC7)
[TRPM4 LTRPC4] Transient receptor potential cation channel subfamily M member 4 (hTRPM4) (Calcium-activated non-selective cation channel 1) (Long transient receptor potential channel 4) (LTrpC-4) (LTrpC4) (Melastatin-4)
[Trpm7] Transient receptor potential cation channel subfamily M member 7 (EC 2.7.11.1) (Long transient receptor potential channel 7) (LTrpC-7) (LTrpC7) (Transient receptor potential-phospholipase C-interacting kinase) (TRP-PLIK)
[Trpm8 Ltrpc6 Trpp8] Transient receptor potential cation channel subfamily M member 8 (Long transient receptor potential channel 6) (LTrpC-6) (LTrpC6) (Transient receptor potential p8) (Trp-p8)
[Trpm7 Chak Ltrpc7] Transient receptor potential cation channel subfamily M member 7 (EC 2.7.11.1) (Channel-kinase 1) (Long transient receptor potential channel 7) (LTrpC-7) (LTrpC7) (Transient receptor potential-phospholipase C-interacting kinase) (TRP-PLIK)
[Trpm4 Ltrpc4] Transient receptor potential cation channel subfamily M member 4 (Calcium-activated non-selective cation channel 1) (Long transient receptor potential channel 4) (LTrpC-4) (LTrpC4)
[Trpm4 Ltrpc4] Transient receptor potential cation channel subfamily M member 4 (Calcium-activated non-selective cation channel 1) (Long transient receptor potential channel 4) (LTrpC-4) (LTrpC4) (MLS2s) (Melastatin-like 2)
[Trpm5 Ltrpc5 Mtr1] Transient receptor potential cation channel subfamily M member 5 (Long transient receptor potential channel 5) (LTrpC-5) (LTrpC5) (MLSN1- and TRP-related gene 1 protein)
[Trpv4 Trp12 Vrl2 Vroac] Transient receptor potential cation channel subfamily V member 4 (TrpV4) (Osm-9-like TRP channel 4) (OTRPC4) (Transient receptor potential protein 12) (TRP12) (Vanilloid receptor-like channel 2) (Vanilloid receptor-like protein 2) (Vanilloid receptor-related osmotically-activated channel) (VR-OAC)
[TRPM7 CHAK1 LTRPC7] Transient receptor potential cation channel subfamily M member 7 (EC 2.7.11.1) (Channel-kinase 1) (Long transient receptor potential channel 7) (LTrpC-7) (LTrpC7)
[TRPM1 LTRPC1 MLSN MLSN1] Transient receptor potential cation channel subfamily M member 1 (Long transient receptor potential channel 1) (LTrpC1) (Melastatin-1)
[TRPM3 KIAA1616 LTRPC3] Transient receptor potential cation channel subfamily M member 3 (Long transient receptor potential channel 3) (LTrpC-3) (LTrpC3) (Melastatin-2) (MLSN2)
[TRPM5 LTRPC5 MTR1] Transient receptor potential cation channel subfamily M member 5 (Long transient receptor potential channel 5) (LTrpC-5) (LTrpC5) (MLSN1- and TRP-related gene 1 protein)
[Trpm CG44240] Transient receptor potential cation channel trpm (Transient receptor potential cation channel, subfamily M ortholog)
[Trpm1 Ltrpc1] Transient receptor potential cation channel subfamily M member 1 (Long transient receptor potential channel 1) (LTrpC1) (Melastatin-1)
[TRPV4 VRL2 VROAC] Transient receptor potential cation channel subfamily V member 4 (TrpV4) (Osm-9-like TRP channel 4) (OTRPC4) (Transient receptor potential protein 12) (TRP12) (Vanilloid receptor-like channel 2) (Vanilloid receptor-like protein 2) (VRL-2) (Vanilloid receptor-related osmotically-activated channel) (VR-OAC)
[Trpgamma CG5996] Transient receptor potential-gamma protein (TRPgamma) (Transient receptor potential cation channel gamma)
[Trpc6 trp6A rCG_31778] Transient receptor potential Ca2+ channel 6A (Transient receptor potential cation channel, subfamily C, member 6) (Transient receptor potential cation channel, subfamily C, member 6, isoform CRA_b)
[Trpc5 rCG_23135] Transient receptor potential cation channel subfamily C member 5 (Transient receptor potential cation channel, subfamily C, member 5) (Transient receptor potential protein 5)
[TRPC4] Short transient receptor potential channel 4 (TrpC4) (Trp-related protein 4) (hTrp-4) (hTrp4)
[TRPC3 TRP3] Short transient receptor potential channel 3 (TrpC3) (Transient receptor protein 3) (TRP-3) (hTrp-3) (hTrp3)
[TRPC5 TRP5] Short transient receptor potential channel 5 (TrpC5) (Transient receptor protein 5) (TRP-5) (hTRP-5) (hTRP5)
[TRPV3] Transient receptor potential cation channel subfamily V member 3 (TrpV3) (Vanilloid receptor-like 3) (VRL-3)
[TRPC1 TRP1] Short transient receptor potential channel 1 (TrpC1) (Transient receptor protein 1) (TRP-1)
[TRPA1 ANKTM1] Transient receptor potential cation channel subfamily A member 1 (Ankyrin-like with transmembrane domains protein 1) (Transformation-sensitive protein p120)
[trp CG7875] Transient receptor potential protein
[Trpv1 Vr1 Vr1l] Transient receptor potential cation channel subfamily V member 1 (TrpV1) (Capsaicin receptor) (Osm-9-like TRP channel 1) (OTRPC1) (Vanilloid receptor 1) (Vanilloid receptor type 1-like)
[TRPC6 TRP6] Short transient receptor potential channel 6 (TrpC6) (Transient receptor protein 6) (TRP-6)
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