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Table 2 Molecular interaction analysis of the top three docking hits and quercetin

From: Molecular docking studies of quercetin and its analogues against human inducible nitric oxide synthase

SN Compound ID Interacting Atom ID and Name (Ligand) Interacting Atom Name (Protein/Cofactor) Interaction Energy (kJ mol−1) InteractionDist. (Å)
1 CID5281604 5(O) O(Phe369) −2.43 3.04
5(O) N(Val352) −1.71 3.26
4(O) OD2(Asp382) −2.5 2.97
4(O) NE1(Trp346) −0.18 3.54
4(O) OH(Tyr347) −2.5 3.0
4(O) OH(Tyr373) −2.5 2.77
8(O) N(HEM) −2.5 3.10
8(O) N(HEM) −2.5 2.87
2 CID5315126 3(O) NE1(Trp346) −0.02 3.59
3(O) OH(Tyr347) −2.5 3.06
3(O) OH(Tyr373) −2.11 2.55
3(O) OD2(Asp282) −2.5 3.07
1(O) OD1(Asp382) −2.5 2.65
1(O) NH2(Arg388) −1.1 3.26
1(O) NH1(Arg388) −1.78 3.10
6(O) O(Pro350) −1.98 2.54
6(O) N(Gly371) −0.88 2.77
2(O) O(HEM) −2.5 2.60
4(O) N(HEM) −1.03 3.39
3 CID9818879 4(O) OD1(Asp382) −2.0 3.07
4(O) OD2(Asp382) −1.7 3.09
5(O) OD1(Asp382) −2.5 3.10
5(O) OH(Tyr347) −1.8 3.25
3(O) O(Pro350) −1.4 3.31
6(O) O(HEM) −2.5 3.10
6(O) O(HEM) −2.5 2.77
4 Quercetin 6(O) OD1(Asp382) −2.5 2.60
6(O) NH1(Arg388) −2.26 3.08
5(O) NE2(Gln263) −0.34 2.35
4(O) O(Pro350) −2.5 2.75
4(O) N(Gly371) −0.82 2.66
1(O) O(HEM) −2.5 3.10
1(O) O(HEM) −2.5 2.68
   2(O) N(HEM) −0.4 3.52
  1. HEM - Protoporphyrin IX containing Fe.