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Model 1 of the AOR active site

Model 1 of the AOR active site was created from QM:MM optimized AOR model.

Themodel includes following residues:

TYR312

GLU313- deprotonated (negative)

TYR427

HIS448 protonated (positive)

WVI(O)2-di-pterins cut at beggining of PO4 chain

All atoms of the cofactor that have H-bond connections in the crystal structure were frozen as well as respective atoms of residues (heavy atom and H-link atom)

Additionally keto group of Tyr 312 and end points of main chain were resticted

cluster_model1_WOO_ES.out

Final energy: -5003.8476012 Ha