1RTL

crystal structure of hcv ns3 protease domain: ns4a peptide complex with covalently bound pyrrolidine-5,5-translactam inhibitor

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 104
  • Norm. En. per Res.: -5.8577
• 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-B	-17.7616	-0.0264	-113.872	-131.6599	57	3	5	4690	0	7	7
A-C	-189.6576	-11.8555	-407.685	-609.1982	104	20	22	16104	0	6	6
A-D	0.0	0.0	-56.2779	-56.2779	18	2	0	1751	0	3	1
B-C	0.0	-1.0557	-32.0628	-33.1185	30	0	3	1636	0	3	1
B-D	-122.2874	-9.6801	-246.225	-378.1925	80	11	18	10259	0	4	4
C-D	-31.1543	3.1929	-83.7184	-111.6799	25	4	5	3314	0	0	3

Interface residues

• A-B: ALA111A, ALA147A, ALA147B, ALA1A, ALA5A, ALA7A, ARG117A, ARG130A, ARG92B, ASP103A, ASP103B, ASP112A, CYS145A, CYS145B, CYS97B, CYS99B, GLN8A, GLU32B, GLY100B, GLY148A, GLY148B, HIS110A, HIS149B, ILE114A, ILE114B, ILE3A, LEU104A, LEU104B, LEU106A, LEU106B, LEU126A, LEU127A, LEU144A, LEU144B, LEU94B, PRO115A, PRO115B, PRO129A, PRO146A, PRO146B, PRO2A, PRO96B, SER101B, SER102B, SER128A, THR4A, THR95B, THR98B, TYR105A, TYR105B, TYR6A, VAL107A, VAL107B, VAL113A, VAL113B, VAL116A, VAL29B
• A-C: ALA111A, ALA150A, ALA1A, ALA39A, ALA45A, ALA59A, ALA5A, ALA65A, ALA7A, ALA87A, ARG109A, ARG11A, ARG24A, ARG28C, ARG62A, ARG92A, ASN27A, ASP112A, ASP25A, CYS16A, CYS47A, CYS52A, GLN28A, GLN34A, GLN41A, GLN73A, GLN8A, GLN9A, GLU30A, GLU32A, GLY12A, GLY137A, GLY141A, GLY148A, GLY15A, GLY21C, GLY23A, GLY27C, GLY31A, GLY33C, GLY58A, GLY60A, GLY69A, GLY90A, HIS110A, ILE17A, ILE18A, ILE25C, ILE29C, ILE35A, ILE3A, ILE64A, ILE72A, LEU106A, LEU13A, LEU144A, LEU21A, LEU31C, LEU44A, LEU94A, LYS20C, LYS34C, PHE43A, PRO142A, PRO2A, PRO35C, PRO67A, PRO70A, PRO86A, PRO88A, SER138A, SER20A, SER22C, SER32C, SER37A, SER66A, SER91A, SER93A, THR108A, THR10A, THR19A, THR22A, THR38A, THR40A, THR42A, THR46A, THR4A, THR54A, THR61A, THR63A, TRP85A, TYR6A, VAL107A, VAL113A, VAL23C, VAL24C, VAL26C, VAL29A, VAL30C, VAL33A, VAL36A, VAL55A, VAL71A, VAL83A
• A-D: ALA111A, ALA36D, ALA5A, ALA7A, GLN8A, GLN9A, GLU30A, GLY33D, HIS110A, ILE3A, LEU31D, LYS34D, PRO2A, PRO35D, SER32D, THR4A, TYR6A, VAL30D
• B-C: ALA111B, ALA36C, ARG109B, ARG92B, ASP112B, GLN28B, GLN34B, GLU30B, GLU32B, GLY31B, GLY90B, HIS110B, ILE114B, ILE35B, ILE37C, ILE38C, LEU106B, LEU144B, LEU44B, LYS34C, PRO142B, PRO35C, PRO39C, SER91B, THR108B, TYR105B, VAL107B, VAL113B, VAL29B, VAL33B
• B-D: ALA111B, ALA150B, ALA36D, ALA39B, ALA45B, ALA59B, ALA65B, ALA87B, ARG109B, ARG28D, ARG62B, ARG92B, ASP112B, CYS47B, CYS52B, GLN28B, GLN34B, GLN41B, GLN73B, GLN89B, GLU30B, GLU32B, GLY141B, GLY148B, GLY21D, GLY27D, GLY31B, GLY33D, GLY58B, GLY60B, GLY69B, GLY90B, HIS110B, HIS149B, ILE25D, ILE29D, ILE35B, ILE64B, ILE72B, LEU106B, LEU144B, LEU31D, LEU44B, LEU94B, LYS34D, PHE43B, PRO142B, PRO35D, PRO67B, PRO70B, PRO86B, PRO88B, SER138B, SER22D, SER32D, SER37B, SER66B, SER91B, SER93B, THR108B, THR38B, THR42B, THR46B, THR54B, THR61B, THR63B, THR95B, TRP85B, VAL107B, VAL113B, VAL23D, VAL24D, VAL26D, VAL29B, VAL30D, VAL33B, VAL36B, VAL55B, VAL71B, VAL83B
• C-D: ALA36C, ALA36D, ARG28C, ARG28D, GLY27D, GLY33C, GLY33D, ILE25D, ILE29C, ILE29D, ILE37C, ILE38C, LEU31C, LEU31D, LYS34C, LYS34D, LYS40C, PRO35C, PRO35D, PRO39C, SER32C, SER32D, VAL26D, VAL30C, VAL30D