About: Backbone conformation of enzyme and peptide along MD simulations. Root mean square deviation of PR3 (black lines) and of the docked d-peptides (grey lines) along the 100 ns-long MD simulations (two replicates) of the six complexes.

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d-Peptides as inhibitors of PR3-membrane interactions

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Details.

Scientist
Joana Trylska
Protein
PR3
Ligand
d-Peptide
Simulation Duration
100ns
InChIKey
LJOHXTAFMGLGQQ-QQAORGPTSA-N 
SMILES
CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3OC)N4C=CC(=NC4=O)N)COP(=O)(O)OC5C(OC(C5OC)N6C=NC7=C6N=C(NC7=O)N)CO)OP(=O)(O)OCC8C(C(C(O8)N9C=CC(=NC9=O)N)OC)OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=NC1=O)N)OC)OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=NC1=O)N)OC)OP(=O)(O)OCC1C(C(C(O1)N1C=NC2=C1N=C(NC2=O)N)OC)OP(=O)(O)OCC1C(C(C(O1)N1C=NC2=C1N=C(NC2=O)N)OC)OP(=O)(O)OCC1C(C(C(O1)N1C=NC2=C1N=C(NC2=O)N)OC)OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=NC1=O)N)OC)OP(=O)(O)OCC1C(C(C(O1)N1C=C(C(=O)NC1=O)C)OC)OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=NC1=O)N)OC)OP(=O)(O)OCC1C(C(C(O1)N1C=NC2=C1N=C(NC2=O)N)OC)OP(=O)(O)OCC1C(C(C(O1)N1C=NC2=C(N=CN=C21)N)OC)OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=NC1=O)N)OC)OP(=O)(O)OCC1C(C(C(O1)N1C=CC(=NC1=O)N)OC)O)OC  
Molecular Formula
C168H227N58O111P15  
Protein Details
Serine protease that degrades elastin, fibronectin, laminin, vitronectin, and collagen types I, III, and IV (in vitro)
Ligand Details
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