Table 1: H-bond occupancy for key residues of Smo protein with top three candidates and LY2940680 overall 5000 ps of molecular dynamics simulation.

NameH-bond interaction Occupancy

LY2940680Asn219:HD22/O396%
Tyr394:HH/N2780%
Tyr394:HH/N3080%
Arg400:HH22/N2761%
Arg400:HH22/N3033%

PrecatorineAsn219:HD22/O852%
Asn219:HD22/O1629%
Asn219:HD22/O2018%
Asp384:OD1/H2946%
Lys395:HZ3/O1855%
Lys395:HZ3/O1957%

Labiatic acidTyr207:HH/O217%
Tyr207:HH/O2323%
Tyr207:HH/O2680%
Asn219:HD22/O2417%
Asp384:OD1/H4065%
Asp384:OD2/H4066%
Lys395:O/H309%
Lys395:O/H3957%
Lys395:HZ3/O239%
Lys395:HZ3/O2624%
Glu518:OE1/H415%
Glu518:OE2/H4140%

Top 3Tyr207:HH/O834%
Tyr207:HH/O1043%
Tyr207:HH/O118%
Tyr394:HH/O292%
Tyr394:HH/O3173%
Lys395:HZ3/O810%
Lys395:HZ3/O1023%
Lys395:HZ3/O1127%
Arg400:HH12/O3214%
Arg400:HH22/O3114%
Arg400:HH22/O3218%
Arg485:HH22/O112%
Arg485:HE/O848%
Arg485:HE/O1010%
Arg485:HE/O1125%

H-bond occupancy cutoff: 0.3 nm.
Top 3: 2,2′-[benzene-1,4-diylbis(methanediyloxybenzene-4,1-diyl)]bis(oxoacetic acid).