. 2021 Aug 9;90(5):1029–1043. doi: 10.1002/prot.26198

TABLE 3.

(A) Detailed intermolecular interaction analysis of the LL‐37‐SARS‐CoV‐2 RBD complex. (B) Detailed intermolecular interaction analysis of the complexes of PACAP‐38, Amylin, GLP‐2 with SARS‐CoV‐2 RBD, and LL‐37 with the region adjacent (immediately upstream) to RBD

Panel A
Interacting residues		Bond type	Bond distance (Å)
LL‐37 (PDB ID: 2K6O)	SARS‐CoV‐2 RBD (PDB ID: 6LZG) (−253.75) ^a	Bond type	Bond distance (Å)
Asn30	Asn501	HB	1.67
Phe27	Gly496	Ar‐HB	2.75
Asp26	Tyr505	Ar‐HB	2.73
Arg23	Tyr505	HB	2.48
Arg23	Glu406	Salt Bridge	4.12
Glu16	Lys417	Salt Bridge	3.18
Glu16	Lys417	HB	2.53
Glu16	Tyr421	Ar‐HB	1.75

LL‐37 (PDB ID: 2K6O)	SARS‐CoV‐2 RBD (PDB ID: 6M0J) (−238.18) ^a
Asp26	Tyr505	Ar‐HB	2.96
Phe27	Gly496	Ar‐HB	2.82
Arg23	Tyr505	HB	2.74
Arg23	Glu406	Salt Bridge	3.25
Glu16	Phe456	Ar‐HB	3.38
Glu16	Lys417	Salt Bridge	3.09
Glu16	Tyr421	Ar‐HB	2.25
Glu16	Tyr421	HB	1.94

Panel B
Interacting residues		Bond type	Bond distance (Å)
PACAP‐38 (PDB ID: 2D2P)	SARS‐CoV‐2 RBD (PDB ID: 6LZG) (−230.30) ^a	Bond type	Bond distance (Å)
Lys15	Leu455	HB	1.56
Arg12	Phe456	Ar‐HB	2.63
Tyr13	Tyr489	Pi‐Pi	5.46
Arg30	Gln498	2 HB	1.71, 2.08

Amylin (PDB ID: 2KB8)	SARS‐CoV‐2 RBD (PDB ID: 6LZG) (−229.10) ^a
Phe23	Gly446	Ar‐HB	2.63
Phe23	Tyr449	Ar‐HB	3.55
Ser19	Tyr449	HB	1.90
Asn14	Tyr505	Ar‐HB	2.37
Asn14	Arg403	HB	2.09
Lys1	Asp420	Salt Bridge	4.27
Lys1	Asn460	HB	1.15

GLP‐2 (PDB ID: 2L63)	SARS‐CoV‐2 RBD (PDB ID: 6LZG) (−202.59) ^a
Phe22	Asn450	Ar‐HB	2.85
His1	Asn343	HB	2.23
His1	Glu340	Ar‐HB	3.28

LL‐37 (PDB ID: 2K6O) (PDB ID: 2K6O)	SARS‐CoV‐2 region adjacent to RBD (PDB ID: 6LZG) (−209.74) ^a
Phe17	Phe238	Pi‐Pi	4.80
Arg7	Asp138	Salt Bridge	3.13

Abbreviations: Ar‐HB, aromatic hydrogen bond; HB, hydrogen bond; Pi‐Pi, non‐covalent interaction between aromatic rings.

^{^a}

Docking score.