About: RMSDs of MlaC protein relative to the simulation starting structure. We calculated RMSD of the entire protein (a) and residues within 5 Å around the lipid-binding site (b). The free protein and complex structures are shown in blue and red, respectively

PDB ID – not available

Molecular dynamic study of MlaC protein in Gram-negative bacteria: conformational flexibility, solvent effect and protein-phospholipid binding

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Details.

Scientist
J.Andrew MC Cammon
Protein
Holo MIaC
Ligand
phospholipid
Simulation Duration
100ns
InChIKey
DRLFMBDRBRZALE-UHFFFAOYSA-N
SMILES
CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
Molecular Formula
C13H16N2O2
Protein Details
Transfers the 4'-phosphopantetheine moiety from coenzyme A to a Ser of acyl-carrier-protein.
Ligand Details
Catalyzes calcium-induced ATP-independent rapid bidirectional and non-specific movement of phospholipids (lipid scrambling or lipid flip-flop) between the inner and outer leaflet of the plasma membrane resulting in collapse of the phospholipid asymmetry which leads to phosphatidylserine externalization on the cell surface
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