3SND

crystal structure of sars coronavirus main protease complexed with ac- estlq-h (cocrystallization)

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 152
  • Norm. En. per Res.: -3.4205
• Hub Node: A(2)

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-B	-144.8981	23.2373	-398.255	-519.9158	152	21	6	14556	5	17	22
A-C	0.0	0.0	-40.1981	-40.1981	31	2	0	1623	0	0	0
B-D	0.0	0.0	-40.2409	-40.2409	34	2	0	1726	0	0	0

Interface residues

• A-B: ALA116A, ALA116B, ALA129A, ALA129B, ALA7A, ALA7B, ARG131A, ARG131B, ARG298A, ARG298B, ARG4A, ARG4B, ASN119A, ASN142A, ASN142B, ASN214A, ASN214B, ASN28A, ASN72A, ASP155A, CYS117A, CYS117B, CYS128A, CYS128B, CYS300A, CYS300B, GLN127A, GLN127B, GLN299A, GLN299B, GLN306B, GLU14A, GLU14B, GLU166A, GLU166B, GLU288A, GLU288B, GLU290A, GLU290B, GLY11A, GLY11B, GLY120A, GLY124A, GLY124B, GLY138A, GLY138B, GLY15A, GLY15B, GLY170A, GLY170B, GLY283A, GLY283B, GLY2A, GLY2B, GLY302A, GLY302B, GLY71A, HIS163A, HIS163B, HIS172A, HIS172B, ILE136A, ILE136B, ILE152A, ILE152B, ILE213A, ILE213B, ILE286A, ILE286B, LEU115A, LEU115B, LEU141A, LEU141B, LEU167A, LEU167B, LEU282A, LEU282B, LEU287B, LYS12A, LYS12B, LYS137A, LYS137B, LYS5A, LYS5B, LYS97A, LYS97B, MET130A, MET6A, MET6B, PHE112A, PHE140A, PHE140B, PHE150A, PHE150B, PHE305A, PHE305B, PHE3A, PHE3B, PHE8A, PHE8B, PRO122A, PRO122B, PRO168A, PRO168B, PRO9A, PRO9B, SER10A, SER10B, SER113A, SER113B, SER121A, SER121B, SER123A, SER123B, SER139A, SER139B, SER144A, SER144B, SER1A, SER1B, SER284A, SER284B, SER301A, SER301B, THR111A, THR111B, THR169A, THR169B, THR280A, THR280B, THR285A, THR285B, THR304B, TYR118A, TYR118B, TYR126A, TYR126B, TYR154A, VAL114A, VAL114B, VAL125A, VAL125B, VAL13A, VAL13B, VAL171A, VAL171B, VAL296A, VAL296B, VAL297A, VAL297B, VAL303A, VAL303B
• A-C: ALA173A, ARG188A, ASN142A, ASP187A, ASP48A, CYS145A, CYS44A, GLN189A, GLN192A, GLU166A, GLY143A, HIS163A, HIS164A, HIS172A, HIS41A, LEU141A, LEU167A, LEU27A, LEU4C, LEU50A, MET165A, MET49A, PHE181A, PRO39A, PRO52A, SER144A, THR190A, THR25A, TYR54A, VAL171A, VAL186A
• B-D: ALA173B, ARG188B, ARG40B, ASN142B, ASN51B, ASP187B, ASP48B, CYS145B, CYS44B, CYS85B, GLN189B, GLN192B, GLU166B, GLY143B, HIS163B, HIS164B, HIS41B, LEU141B, LEU167B, LEU27B, LEU4D, LEU50B, MET165B, MET49B, PHE181B, PRO39B, PRO52B, SER144B, THR190B, THR25B, THR45B, TYR54B, VAL186B, VAL42B