Table 4.

A table showing the per-residue energy contributions of the critical residues interacting with the ligands. The energies were calculated from the MM-PBSA computations. The energy values are presented in kJ/mol.

Residue	ZINC5733756	ZINC5519433	ZINC95486106	ZINC1691180	ZINC4520996	SB 202190	SB 203580
Tyr35	−0.0810	−4.0969	−0.0881	−1.9196	−0.5451	−1.6995	−3.0867
Val38	−3.8266	−8.7247	−0.7025	−7.6582	−4.7471	−11.3682	−4.3341
Ala51	−1.7431	−3.5809	−0.6868	−2.7066	−4.0012	−5.1339	−2.7369
Lys53	4.9439	4.3252	−12.3692	8.4199	13.3187	12.708	14.7836
Thr106	−0.6584	−6.1224	0.0030	0.5693	−0.1483	−2.5140	−6.7417
Leu108	−3.1269	−3.2785	−0.7509	−4.0640	−7.2590	−3.8154	−0.0608
Met109	−4.2382	−0.3931	−2.1912	−0.2787	−1.8900	−0.4842	−0.7980
Phe169	−5.8140	−9.2470	−1.3285	−14.5954	−6.8001	−14.9162	−10.2842