About: RMSD versus time of the simulation for the “open” conformation of Lp-PLA2 in the presence of water. (A, A1) The backbone atoms of Lp-PLA2 in the trajectory were aligned to the starting (“open”) conformation of the simulation (red color), (A, A2) same alignment as A1, but the peptide region 100 to 130 was excluded (orange color), (B, B1) The backbone atoms of Lp-PLA2 in the trajectory were aligned to the crystallographic conformation

3D59

Lipoprotein-associated phospholipase A2: A paradigm for allosteric regulation by membranes

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Details.

Scientist
J.Andrew MC Cammon
Protein
Lp-PLA2
Ligand
trp 105
Simulation Duration
1000ns
InChIKey
UGEKKPVOBVCDFZ-GBHNOKOMSA-N
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CC(=O)N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@H]2CCCN2C(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]4CSSC[C@@H]5C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H]6CSSC[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CSSC[C@@H](C(=O)N[C@@H](C(=O)N4)CC7=CC=C(C=C7)O)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@H](NC(=O)[C@H]8CCCN8C(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC6=O)CCC(=O)N)CC9=CNC2=CC=CC=C29)C)CO)CC2=CC=C(C=C2)O)CC(=O)N)C)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N5)CCC(=O)O)CCC(=O)O)CC(=O)N)CC2=CC=C(C=C2)O)C)CC(=O)N)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC1=O)[C@H](C)O)CC1=CC=C(C=C1)O)CC1=CC=CC=C1)CC1=CC=C(C=C1)O)CO)CCC(=O)O)CCCCN)CC(C)C)CCCCN)[C@@H](C)O)CC1=CC=C(C=C1)O)CCCCN)C(C)C)CC(=O)O)CC1=CN=CN1)C(C)C)CCCNC(=N)N)[C@H](C)O)CCCCN)CCCNC(=N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N)NC(=O)[C@@H](CC1=CC=C(C=C1)O)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](C(C)C)N
Molecular Formula
C311H457N91O96S8
Protein Details
the allosteric activation of Lp-PLA2 by phospholipid monolayers and membranes, its precise selectivity and specificity for particular oxidized and short acyl-chain phospholipid substrates not previously possible.
Ligand Details
ITS FUNCTION IS BINDING OF B-LACTAM COMPOUND
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