3KBH

crystal structure of nl63 respiratory coronavirus receptor-binding domain complexed with its human receptor

• Total interactions analyzed: 28
• Total true interactions: 9
• Strongest Interaction:
  • Chains: B-F
  • Int. Res.: 76
  • Norm. En. per Res.: -2.4312
• Hub Node: A(3)

All Interactions

Chains	Hydro. Bond Ener. (kJ/mol)	Elec. Ener. (kJ/mol)	VDW. Ener. (kJ/mol)	Tot. Stab. Ener. (kJ/mol)	#int. res.	# Short cont.	#Hydr. int.	#VDW pairs	#salt bridges	#Pot. fav. elec. int	#Pot. unfav. elec. int
A-E	-5.3444	5.9876	-162.769	-162.1258	76	3	2	6553	0	16	14
A-B	0.0	18.6141	-21.9072	-3.2931	33	4	0	1072	0	9	12
A-C	-9.9947	0.0	-66.0209	-76.0156	54	3	2	3894	0	1	0
B-F	-6.7235	6.8234	-184.869	-184.7691	76	11	2	7256	0	18	14
B-C	0.0	-0.1091	-10.2132	-10.3223	34	0	0	883	0	26	33
B-D	-3.3591	0.0	-68.4898	-71.8489	53	5	2	3854	0	1	0
C-G	-4.5978	5.8838	-186.66	-185.374	78	10	2	7167	0	16	14
C-D	-3.1944	17.2526	-19.7235	-5.6653	31	3	0	1022	0	9	12
D-H	-5.2094	5.9556	-162.272	-161.5259	76	1	2	6478	0	16	14

Interface residues

• A-E: ALA36A, ALA384A, ALA386A, ALA387A, ARG357A, ARG393A, ARG530E, ARG559A, ASN322A, ASN330A, ASN33A, ASP30A, ASP355A, ASP382A, ASP38A, ASP538E, CYS497E, CYS500E, GLN325A, GLN380A, GLN388A, GLN42A, GLU312A, GLU329A, GLU35A, GLU37A, GLY326A, GLY352A, GLY354A, GLY494E, GLY495E, GLY534E, GLY537E, HIS34A, HIS503E, HIS542E, HIS586E, ILE379A, LEU29A, LEU320A, LEU351A, LEU391A, LEU45A, LYS26A, LYS31A, LYS353A, LYS501E, MET323A, MET383A, PHE327A, PHE32A, PHE356A, PHE390A, PHE493E, PHE555A, PRO321A, PRO389A, PRO536E, SER331A, SER496E, SER533E, SER535E, SER539E, SER540E, SER589E, THR27A, THR324A, THR588E, TRP328A, TRP541E, TRP585E, TYR385A, TYR41A, TYR498E, TYR587E, VAL499E
• A-B: ARG204A, GLN472A, GLN86B, GLN89B, GLU197A, GLU227A, GLU22B, GLU23B, GLU467A, GLU479A, GLU483A, GLU87B, GLY466A, ILE21B, ILE223A, ILE468A, ILE484A, ILE88B, LYS234A, LYS458A, LYS465A, LYS475A, LYS476A, MET462A, MET480A, PRO469A, PRO84B, SER19B, SER607A, THR20B, THR608A, TRP606A, TYR454A
• A-C: ALA246A, ALA246C, ALA614A, ALA614C, ARG245A, ARG245C, ASN250A, ASN250C, ASN599A, ASN601A, ASN601C, ASP597A, ASP597C, GLN598A, GLN598C, GLY260A, GLY260C, ILE256A, ILE256C, ILE259A, ILE259C, LYS247A, LYS247C, LYS600A, LYS600C, MET249A, MET249C, PHE603A, PHE603C, PRO253A, PRO253C, PRO258A, PRO258C, PRO612A, PRO612C, SER254A, SER254C, SER257A, SER257C, SER602A, SER602C, SER611A, SER611C, TRP610A, TRP610C, TYR158A, TYR158C, TYR252C, TYR255A, TYR255C, TYR613A, TYR613C, VAL604A, VAL604C
• B-F: ALA36B, ALA384B, ALA386B, ALA387B, ARG357B, ARG393B, ARG530F, ARG559B, ASN322B, ASN330B, ASN33B, ASP30B, ASP355B, ASP382B, ASP38B, ASP538F, CYS497F, CYS500F, GLN325B, GLN380B, GLN388B, GLN42B, GLU312B, GLU329B, GLU35B, GLU37B, GLY326B, GLY352B, GLY354B, GLY494F, GLY495F, GLY534F, GLY537F, HIS34B, HIS503F, HIS542F, HIS586F, ILE379B, LEU29B, LEU320B, LEU351B, LEU391B, LEU45B, LYS26B, LYS31B, LYS353B, LYS501F, MET323B, MET383B, PHE327B, PHE32B, PHE356B, PHE390B, PHE493F, PHE555B, PRO321B, PRO389B, PRO536F, SER331B, SER496F, SER533F, SER535F, SER539F, SER540F, SER589F, THR27B, THR324B, THR588F, TRP328B, TRP541F, TRP585F, TYR385B, TYR41B, TYR498F, TYR587F, VAL499F
• B-C: ASP471B, ASP471C, ASP609B, ASP609C, GLN472B, GLN472C, GLU197B, GLU197C, GLU467B, GLU467C, GLU479B, GLU479C, GLU483B, GLU483C, GLY466B, GLY466C, HIS195B, HIS195C, ILE468B, ILE468C, LYS465B, LYS465C, LYS470B, LYS470C, LYS475B, LYS475C, LYS476B, LYS476C, MET462B, MET462C, PRO469B, PRO469C, THR608B, THR608C
• B-D: ALA246B, ALA246D, ALA614B, ALA614D, ARG245B, ARG245D, ASN250B, ASN250D, ASN599B, ASN601B, ASN601D, ASP597B, ASP597D, GLN598B, GLN598D, GLY260B, GLY260D, ILE256B, ILE256D, ILE259B, ILE259D, LYS247B, LYS247D, LYS600B, LYS600D, MET249B, MET249D, PHE603B, PHE603D, PRO253B, PRO253D, PRO258B, PRO258D, PRO612B, PRO612D, SER254B, SER254D, SER257B, SER257D, SER602B, SER602D, SER611B, SER611D, TRP610B, TRP610D, TYR158B, TYR158D, TYR255B, TYR255D, TYR613B, TYR613D, VAL604B, VAL604D
• C-G: ALA36C, ALA384C, ALA386C, ALA387C, ARG357C, ARG393C, ARG530G, ARG559C, ASN322C, ASN330C, ASN33C, ASP30C, ASP350C, ASP355C, ASP382C, ASP38C, ASP538G, CYS497G, CYS500G, GLN325C, GLN380C, GLN388C, GLN42C, GLN96C, GLU312C, GLU329C, GLU35C, GLU37C, GLY326C, GLY352C, GLY354C, GLY494G, GLY495G, GLY534G, GLY537G, HIS34C, HIS503G, HIS542G, HIS586G, ILE379C, LEU29C, LEU320C, LEU351C, LEU391C, LEU45C, LYS26C, LYS31C, LYS353C, LYS501G, MET323C, MET383C, PHE327C, PHE32C, PHE356C, PHE390C, PHE493G, PHE555C, PRO321C, PRO389C, PRO536G, SER331C, SER496G, SER533G, SER535G, SER539G, SER540G, SER589G, THR27C, THR324C, THR588G, TRP328C, TRP541G, TRP585G, TYR385C, TYR41C, TYR498G, TYR587G, VAL499G
• C-D: ARG204D, GLN472D, GLN86C, GLN89C, GLU197D, GLU227D, GLU22C, GLU23C, GLU467D, GLU479D, GLU483D, GLU87C, GLY466D, ILE21C, ILE223D, ILE468D, ILE484D, ILE88C, LYS234D, LYS458D, LYS465D, LYS475D, LYS476D, MET462D, MET480D, PRO469D, PRO84C, SER19C, SER607D, THR20C, THR608D
• D-H: ALA36D, ALA384D, ALA386D, ALA387D, ARG357D, ARG393D, ARG530H, ARG559D, ASN322D, ASN330D, ASN33D, ASP30D, ASP355D, ASP382D, ASP38D, ASP538H, CYS497H, CYS500H, GLN325D, GLN380D, GLN388D, GLN42D, GLU312D, GLU329D, GLU35D, GLU37D, GLY326D, GLY352D, GLY354D, GLY494H, GLY495H, GLY534H, GLY537H, HIS34D, HIS503H, HIS542H, HIS586H, ILE379D, LEU29D, LEU320D, LEU351D, LEU391D, LEU45D, LYS26D, LYS31D, LYS353D, LYS501H, MET323D, MET383D, PHE327D, PHE32D, PHE356D, PHE390D, PHE493H, PHE555D, PRO321D, PRO389D, PRO536H, SER331D, SER496H, SER533H, SER535H, SER539H, SER540H, SER589H, THR27D, THR324D, THR588H, TRP328D, TRP541H, TRP585H, TYR385D, TYR41D, TYR498H, TYR587H, VAL499H