1UK4

crystal structure of sars coronavirus main proteinase (3clpro) complexed with an inhibitor

• Total interactions analyzed: 10
• Total true interactions: 5
• Strongest Interaction:
  • Chains: B-K
  • Int. Res.: 14
  • Norm. En. per Res.: -4.1975
• Hub Node: B(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-B	-133.1067	27.8206	-307.887	-413.1731	132	46	6	12976	4	16	21
A-G	-63.7332	0.0	-144.58	-208.3132	55	27	1	5526	0	0	0
B-G	0.0	0.0	-1.1593	-1.1593	4	0	0	72	0	0	0
B-H	-55.1077	0.0	-109.789	-164.8967	50	31	0	5355	0	0	0
B-K	-27.4603	0.0	-31.3043	-58.7646	14	9	0	895	0	0	0

Interface residues

• A-B: ALA116A, ALA116B, ALA129A, ALA129B, ALA210A, ALA7A, ALA7B, ARG131A, ARG131B, ARG298A, ARG298B, ARG4A, ARG4B, ASN119A, ASN119B, ASN142A, ASN142B, ASN214A, ASN214B, ASP295A, CYS117A, CYS117B, CYS128A, CYS128B, CYS300A, CYS300B, GLN127A, GLN127B, GLN299A, GLN299B, GLU14A, GLU14B, GLU166A, GLU288A, GLU288B, GLU290A, GLU290B, GLY11A, GLY11B, GLY124A, GLY124B, GLY138A, GLY138B, GLY15A, GLY15B, GLY170A, GLY283A, GLY283B, GLY2B, GLY302A, GLY302B, HIS163A, HIS172A, HIS172B, ILE136A, ILE136B, ILE152A, ILE152B, ILE213B, ILE286A, ILE286B, LEU115A, LEU115B, LEU141A, LEU141B, LEU167A, LEU282A, LEU287A, LYS12A, LYS12B, LYS137A, LYS137B, LYS5A, LYS5B, LYS97A, LYS97B, MET6A, MET6B, PHE112A, PHE112B, PHE140A, PHE140B, PHE150A, PHE150B, PHE291A, PHE3A, PHE3B, PHE8A, PHE8B, PRO122A, PRO122B, PRO9A, PRO9B, SER10A, SER10B, SER113A, SER113B, SER121A, SER121B, SER123A, SER123B, SER139A, SER139B, SER144A, SER1B, SER284A, SER284B, SER301A, SER301B, THR111A, THR111B, THR169A, THR280B, THR285A, THR285B, TYR118A, TYR118B, TYR126A, TYR126B, TYR154B, VAL114A, VAL114B, VAL125A, VAL125B, VAL13A, VAL13B, VAL171A, VAL171B, VAL296A, VAL296B, VAL297B, VAL303A
• A-G: ALA173A, ALA191A, ALA193A, ALA46A, ARG188A, ARG40A, ASN119A, ASN142A, ASN1G, ASN28A, ASP187A, CYS117A, CYS145A, CYS44A, GLN189A, GLN192A, GLN5G, GLU166A, GLY138A, GLY143A, GLY146A, GLY170A, HIS163A, HIS164A, HIS172A, HIS41A, LEU141A, LEU167A, LEU27A, LEU4G, MET165A, MET49A, PHE140A, PHE181A, PHE185A, PRO168A, PRO39A, PRO52A, SER139A, SER144A, SER147A, SER2G, THR169A, THR190A, THR24A, THR25A, THR26A, THR3G, THR45A, TYR118A, TYR161A, TYR54A, VAL171A, VAL186A, VAL42A
• B-G: GLN5G, GLY2B, SER1B, SER2G
• B-H: ALA173B, ALA191B, ALA193B, ALA46B, ARG188B, ARG40B, ASN142B, ASN1H, ASN28B, ASP187B, CYS117B, CYS145B, CYS22B, CYS44B, GLN189B, GLN192B, GLN5H, GLU166B, GLY143B, GLY146B, HIS163B, HIS164B, HIS172B, HIS41B, LEU141B, LEU167B, LEU27B, LEU4H, LEU50B, MET165B, MET49B, PHE181B, PHE185B, PRO168B, PRO39B, PRO52B, SER144B, SER147B, SER2H, THR169B, THR190B, THR24B, THR25B, THR26B, THR3H, THR45B, TYR118B, TYR54B, VAL186B, VAL42B
• B-K: ARG76B, ASN63B, GLN5K, GLY79B, HIS64B, HIS80B, ILE78B, LEU4K, LYS61B, PHE66B, SER62B, SER65B, THR3K, VAL77B