Table V Descriptors used in the partial least squares regression (PLS) model

For the values of aars for each descriptor, see supplemental Tables S11 and S12.

PositionDescriptor IDDescriptor No.Relative importanceEstimated coefficientΔkcat/Km (M−1s−1)AttributeRef.
P10JANJ78010212817.99567P10: 290Percentage of buried residues (aar with an accessible surface area smaller than 20 Å2)(53)
P10GUYH8501045220.439120320Apparent partition energies calculated by residues as exposed of buried as in (54)(55)
P2–P1PEOE_VSA-6255 (2D)0.545-11.7651P2: 331
P1: 320
Sum of van der Waals surface area (vi2)) where atomic partial charges (qi) calculated by the Partial Equalization of Orbital Electronegativities (PEOE) method is less than -0.30MOE
P3′E_ang7630.62862.6448P3′: 537
P4′: 475
Angle bend potential energyMOE
P3′–P4′Q_VSA_PNEG282 (2D)0.657-8.60478Total negative polar van der Waals surface area. This is the sum of the vi such that qi is less than -0.2. The vi were calculated using a connection table approximation, and qi using the partial charges stored with each structure in the databaseMOE
P4′ROBB7601113490.592-30.5381Information measure for C-terminal turn(56)
P4′PEOE_VSA+68360.507-11.5395Sum of the vi where qi is greater than 0.3 (see PEOE_VSA-6)MOE
P4′vsurf_Wp29560.6781.04472Volumes of the interactions with carbonyl probe at -0.5 kcal/molMOE