Table 4.

Comprehensive MD simulation results of complex of retrieved hits with 6LU7.

6LU7 Complexes with Hits	Counter Ions	RMSD (Å)	RMSF (Å)	P-L Contacts & Percentage Occupancy
DB07042	+32 Na, −30Cl	2.4	<1.5	Cys160(53%), Thr111(86%), Ser158(60%), Gln110(80%), Phe294(50%), Asp248(50%), Ile106(40%), Asn151(19%), Ile152(8%), Asp153(10%)
DB13035	+32 Na, −30Cl	2.4	<2.4	Asp153(79%), Tyr154(65%), Phe294(38%), Thr111(40%), Asn151(39%), Phe8(45%), Gln110(10%), Ile152(15%), Ser158(10%)
DB13604	+31 Na, −30Cl	1.8	<1.5	Gln288(>100%), Gln290(80%), Asp289(98%), Lys137(35%), Gln127(10%), Tyr126(2%)
DB08253	+32 Na, −30Cl	1.6	<1.5	Gln288(>100%), Gln290(>100%), Gln127(60%), Lys5(99%) Lys137(21%), Tyr126(30%), Asp(2%)