Computational study on the mechanism of small molecules inhibiting NLRP3 with ensemble docking and molecular dynamic simulations

Table 2 Summary of hydrogen bond between the ligand and protein

Acceptor	DonorH	Donor	Frac(%)^a	AvgDist(Å)^b	AvgAng^c
MCC950/NLRP3
ligand@O1	Arg422@HH12	Arg422@NH1	0.7566	2.8111	156.1834
ligand@N2	Ala72@H	Ala72@N	0.3929	2.9182	160.7263
ligand@O1	Arg422@HH22	Arg422@NH2	0.3589	2.8669	147.9582
Asp506@OD1	ligand@H20	ligand@O5	0.3465	2.7100	162.3274
Asp506@OD2	ligand@H20	ligand@O5	0.2973	2.6950	163.1709
Ala72@O	ligand@H14	ligand@N1	0.2537	2.9066	156.1062
NP3-146/NLRP3
ligand@O5	Arg422@HH12	Arg422@NH1	0.6231	2.8384	154.8306
ligand@O4	Arg422@HH22	Arg422@NH2	0.2572	2.8422	147.2764
ligand@O5	Arg422@HH22	Arg422@NH2	0.1568	2.8922	145.4655
Asp506@OD1	ligand@H3	ligand@O2	0.3608	2.6959	162.1998
Asp506@OD2	ligand@H3	ligand@O2	0.2363	2.6770	163.1343
(3)/NLRP3
ligand@O8	Val197@H	Val197@N	0.5078	2.8758	158.7179
ligand@O3	Arg422@HH12	Arg422@NH1	0.1053	2.8535	151.8998
ligand@O6	Arg422@HH12	Arg422@NH1	0.0453	2.8396	153.6773
ligand@O3	Arg422@HH22	Arg422@NH2	0.0261	2.8703	151.9890
YQ128/NLRP3
ligand@O1	Arg422@HH11	Arg422@NH1	0.7720	2.8260	154.3325

ISSN: 2050-6511