3P8O

crystal structure of hcv ns3/ns4a protease complexed with des-bromine analogue of bi 201335

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 95
  • Norm. En. per Res.: -6.2769
• 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	-14.5787	-3.2952	-102.218	-120.0919	49	6	0	4127	2	8	13
A-C	-176.6559	-7.4577	-412.194	-596.3076	95	25	21	15552	0	3	4
B-D	-168.8112	-8.6187	-405.515	-582.9449	97	27	19	15654	0	3	4

Interface residues

• A-B: ALA166A, ALA1A, ALA1B, ARG117A, ARG117B, ARG118A, ARG118B, ARG119A, ARG119B, ARG123A, ASP103A, ASP103B, CYS145B, CYS99A, GLY100A, GLY120A, GLY124A, ILE114B, ILE3B, LEU104B, LEU106B, LEU126A, LEU126B, LEU127A, LEU127B, LEU144B, LYS165A, PRO115A, PRO115B, PRO129A, PRO146A, PRO146B, PRO2A, PRO2B, SER101A, SER101B, SER102A, SER102B, SER125A, SER125B, SER128A, SER128B, SER147B, THR4B, TYR105A, TYR105B, VAL113B, VAL116A, VAL116B
• A-C: ALA111A, ALA39A, ALA45A, ALA59A, ALA5A, ALA65A, ALA87A, ALA91A, ARG109A, ARG11A, ARG228C, ARG24A, ARG92A, ASN27A, ASP112A, ASP25A, ASP30A, CYS16A, CYS47A, CYS52A, GLN28A, GLN34A, GLN41A, GLN73A, GLN8A, GLN9A, GLU32A, GLY12A, GLY141A, GLY148A, GLY15A, GLY221C, GLY227C, GLY23A, GLY31A, GLY58A, GLY60A, GLY66A, GLY69A, GLY90A, HIS110A, HIS149A, ILE17A, ILE18A, ILE225C, ILE229C, ILE230C, ILE3A, ILE71A, LEU13A, LEU144A, LEU21A, LEU231C, LEU36A, LEU44A, LEU64A, LYS220C, LYS62A, MET94A, PHE43A, PRO142A, PRO2A, PRO67A, PRO70A, PRO88A, SER138A, SER20A, SER222C, SER232C, SER37A, SER42A, SER61A, SER7A, THR108A, THR10A, THR19A, THR22A, THR38A, THR46A, THR4A, THR54A, THR63A, TRP85A, TYR6A, VAL107A, VAL113A, VAL150A, VAL223C, VAL224C, VAL226C, VAL29A, VAL33A, VAL35A, VAL55A, VAL83A
• B-D: ALA111B, ALA1B, ALA39B, ALA45B, ALA59B, ALA5B, ALA65B, ALA87B, ALA91B, ARG109B, ARG11B, ARG228D, ARG24B, ARG92B, ASN27B, ASP112B, ASP25B, ASP30B, CYS16B, CYS52B, GLN28B, GLN34B, GLN41B, GLN73B, GLN8B, GLN9B, GLU32B, GLY12B, GLY141B, GLY148B, GLY15B, GLY221D, GLY227D, GLY23B, GLY31B, GLY58B, GLY60B, GLY66B, GLY69B, GLY90B, HIS110B, ILE17B, ILE18B, ILE225D, ILE229D, ILE230D, ILE3B, ILE71B, LEU13B, LEU144B, LEU21B, LEU231D, LEU36B, LEU44B, LEU64B, LYS220D, LYS62B, MET94B, PHE43B, PRO142B, PRO2B, PRO67B, PRO70B, PRO88B, SER138B, SER147B, SER20B, SER222D, SER232D, SER37B, SER42B, SER61B, SER7B, THR108B, THR10B, THR19B, THR22B, THR38B, THR40B, THR46B, THR4B, THR54B, THR63B, TRP85B, TYR105B, TYR6B, VAL107B, VAL113B, VAL150B, VAL223D, VAL224D, VAL226D, VAL29B, VAL33B, VAL35B, VAL55B, VAL83B