2OBO

discovery of the hcv ns3/4a protease inhibitor sch503034. key steps in structure-based optimization

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 107
  • Norm. En. per Res.: -5.8564
• 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	-169.4703	-11.3919	-445.777	-626.6392	107	40	19	17819	2	6	9
A-C	-17.2279	-0.1347	-110.102	-127.4646	61	6	5	4504	0	6	7
A-D	-3.7821	0.0	-56.5311	-60.3132	19	1	0	1779	0	3	1
B-C	0.0	0.0	-33.9152	-33.9152	30	0	3	1678	0	4	2
B-D	-24.1571	2.5661	-90.7948	-112.3858	26	2	5	3419	0	0	5
C-D	-112.0679	-5.8841	-268.118	-386.07	80	17	18	10926	0	4	6

Interface residues

• A-B: ALA111A, ALA147A, ALA1A, ALA39A, ALA45A, ALA59A, ALA5A, ALA65A, ALA7A, ALA87A, ARG109A, ARG11A, ARG24A, ARG28B, ARG62A, ARG92A, ASN27A, ASP112A, ASP25A, CYS16A, CYS47A, CYS52A, GLN28A, GLN34A, GLN41A, GLN73A, GLN89A, GLN8A, GLN9A, GLU30A, GLU32A, GLY0A, GLY12A, GLY137A, GLY141A, GLY148A, GLY15A, GLY21B, GLY23A, GLY27B, GLY31A, GLY33B, GLY58A, GLY60A, GLY69A, GLY90A, HIS110A, ILE17A, ILE18A, ILE25B, ILE29B, ILE35A, ILE3A, ILE64A, ILE72A, LEU106A, LEU13A, LEU144A, LEU21A, LEU31B, LEU44A, LEU94A, LYS19B, LYS20B, LYS34B, MET-1A, PHE43A, PRO142A, PRO2A, PRO35B, PRO67A, PRO70A, PRO88A, SER138A, SER20A, SER22B, SER32B, SER37A, SER66A, SER91A, THR108A, THR10A, THR19A, THR22A, THR38A, THR40A, THR42A, THR46A, THR4A, THR54A, THR61A, THR63A, TRP85A, TYR105A, TYR6A, VAL107A, VAL113A, VAL23B, VAL24B, VAL26B, VAL29A, VAL30B, VAL33A, VAL36A, VAL55A, VAL71A, VAL83A
• A-C: ALA111A, ALA147A, ALA147C, ALA1A, ALA5A, ARG117A, ARG130A, ARG92C, ASP103A, ASP103C, ASP112A, CYS145A, CYS145C, CYS97C, CYS99C, GLN8A, GLU32C, GLY0A, GLY100C, GLY148A, GLY148C, HIS110A, HIS149C, ILE114A, ILE114C, ILE3A, LEU104A, LEU104C, LEU106A, LEU106C, LEU126A, LEU127A, LEU143C, LEU144A, LEU144C, LEU94C, MET-1A, PRO115A, PRO115C, PRO129A, PRO142C, PRO146A, PRO146C, PRO2A, PRO96C, SER101C, SER102C, SER128A, THR4A, THR95C, THR98C, TYR105A, TYR105C, TYR134A, TYR6A, VAL107A, VAL107C, VAL113A, VAL113C, VAL116A, VAL29C
• A-D: ALA111A, ALA36D, ALA5A, ALA7A, GLN8A, GLN9A, GLU30A, GLY33D, ILE3A, LEU31D, LYS34D, MET-1A, PRO2A, PRO35D, SER32D, THR4A, TYR6A, VAL113A, VAL30D
• B-C: ALA111C, ALA36B, ARG109C, ARG92C, ASP112C, GLN34C, GLU30C, GLU32C, GLY31C, GLY90C, HIS110C, ILE114C, ILE35C, ILE37B, ILE38B, LEU106C, LEU144C, LEU44C, LYS34B, LYS41B, PRO142C, PRO35B, PRO39B, SER91C, THR108C, TYR105C, VAL107C, VAL113C, VAL29C, VAL33C
• B-D: ALA36B, ALA36D, ARG28B, ARG28D, GLY27D, GLY33B, GLY33D, ILE25D, ILE29B, ILE29D, ILE37B, ILE38B, LEU31B, LEU31D, LYS34B, LYS34D, LYS40B, LYS41B, PRO35B, PRO35D, PRO39B, SER32B, SER32D, VAL26D, VAL30B, VAL30D
• C-D: ALA111C, ALA150C, ALA36D, ALA39C, ALA45C, ALA59C, ALA65C, ALA87C, ARG109C, ARG28D, ARG62C, ARG92C, ASP112C, CYS47C, CYS52C, GLN34C, GLN41C, GLN73C, GLN89C, GLU30C, GLU32C, GLY141C, GLY148C, GLY21D, GLY27D, GLY31C, GLY33D, GLY58C, GLY60C, GLY69C, GLY90C, HIS110C, HIS149C, ILE25D, ILE29D, ILE35C, ILE64C, ILE72C, LEU106C, LEU143C, LEU144C, LEU31D, LEU44C, LEU94C, LYS20D, LYS34D, PHE43C, PRO142C, PRO35D, PRO67C, PRO70C, PRO86C, PRO88C, SER138C, SER22D, SER32D, SER37C, SER66C, SER91C, THR108C, THR38C, THR42C, THR46C, THR54C, THR61C, THR63C, THR95C, TRP85C, TYR105C, VAL107C, VAL113C, VAL23D, VAL24D, VAL26D, VAL29C, VAL30D, VAL33C, VAL36C, VAL71C, VAL83C