BioMed Research International

Research Article

Zika Virus Targeting by Screening Inhibitors against NS2B/NS3 Protease

Table 2

Crucial amino acids of the active site with their mode of interactions.
CompoundHydrogen bondsRange (Å)Hydrophobic contactsRange (Å)
BoronateLys10743.11Lys1074, Thr1118, Ile1123, Ala1125, Val1126, Tyr1150, Gly1151, Asn1152, Gly11533.1–3.93
CD11575Asn1152, Gly11532.33–2.82His1051, Il31123, Ala1125, Val1126, Leu1128, Asp1129, Tyr1130, Pro1131, Ser1135, Leu1149, Tyr1150, Gly1151, Asn1152, Gly11532.42–3.90
CD03173Gly1133, Thr1134, Ser1135,2.56–3.26Met 1049, His1051, Ala1125, Val1126, Leu1128, Tyr1130, Pro1131, Ala1132, Gly1133, Thr1134, Ser1135, Tyr1150, Gly1151, Asn1152, Gly11532.40–3.86
HTS03171His1051, Gly1133, Ser1135, Gly11512.36–3.08His1051, Ala1125, Val1126, Ala1127, Leu1128, Tyr1130, Pro1131, Ala1132, Gly1133, Thr1134, Ser1135, Tyr1150, Gly1151, Asn1152, Gly11532.34–3.89
HTS07252His1051, Thr1134, Ser1135, Gly11512.60–3.14Gln1035, Val1036, His1051, Ala1125, Val1126, Leu1128, Asp1129, Tyr1130, Pro1131, Ala1132, Gly1133, Thr1134, Ser1135, Ile1139, Tyr1150, Gly1151, Asn1152, Gly11532.27–3.87
JFD01698His1051, Ser1135,2.66–2.91His1051, Leu1128, Asp1129, Tyr1130, Pro1131, Ala1132, Gly1133, Thr1134, Ser1135, Tyr11502.41–3.85
KM10383His1051, Ser11352.55–3.09His1051, Val1126, Leu1128, Asp1129, Tyr1130, Pro1131, Ala1132, Ser1135, Tyr1150, Gly1151, Asn1152, Gly11532.67–3.88
HTS04601Val1126, Gly11512.72–2.88His1051, Ala1125, Val1126, Leu1128, Asp1129, Tyr1130, Pro1131, Ala1132, Ser1135, Tyr1150, Gly1151, Asn1152, Gly11532.35–3.67