3KEE

hcv ns3/ns4a complexed with non-covalent macrocyclic compound tmc435

• Total interactions analyzed: 28
• Total true interactions: 11
• Strongest Interaction:
  • Chains: B-F
  • Int. Res.: 94
  • Norm. En. per Res.: -6.1165
• Hub Node: A(4)

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-E	-155.421	-15.7754	-386.474	-557.6705	95	19	21	14883	1	3	5
A-B	-5.9966	32.8883	-45.3129	-18.4212	30	4	0	2153	0	9	20
A-C	-47.0902	-34.2796	-167.121	-248.4908	89	21	0	7660	3	8	13
A-G	0.0	0.0	-0.0058	-0.0058	2	0	0	3	0	0	0
E-C	0.0	0.0	-1.4041	-1.4041	4	0	0	131	0	0	1
B-F	-169.2294	-25.6078	-380.117	-574.9542	94	23	18	14678	1	3	6
B-D	-42.4569	-36.5649	-152.933	-231.9548	91	21	0	7190	1	9	13
B-H	0.0	0.0	-0.0024	-0.0024	2	0	0	2	0	0	1
F-D	0.0	0.0	-0.007	-0.007	2	0	0	5	0	0	0
C-G	-161.5563	-19.9616	-386.253	-567.7709	93	22	18	14801	0	3	6
D-H	-130.6248	-20.7879	-374.365	-525.7777	95	20	19	14734	1	3	6

Interface residues

• A-E: ALA111A, ALA39A, ALA45A, ALA59A, ALA5A, ALA65A, ALA87A, ALA91A, ARG109A, ARG11A, ARG24A, ARG28E, ARG92A, ASN27A, ASP112A, ASP25A, CYS16A, CYS47A, CYS52A, GLN28A, GLN34A, GLN41A, GLN73A, GLN8A, GLN9A, GLU30A, GLU32A, GLY12A, GLY137A, GLY141A, GLY148A, GLY15A, GLY21E, GLY23A, GLY27E, GLY31A, GLY58A, GLY60A, GLY66A, GLY69A, GLY90A, HIS110A, ILE17A, ILE18A, ILE25E, ILE29E, ILE3A, ILE71A, LEU106A, LEU13A, LEU144A, LEU14A, LEU21A, LEU31E, LEU44A, LEU64A, LEU94A, LYS20E, LYS62A, PHE43A, PRO142A, PRO67A, PRO70A, PRO88A, SER138A, SER20A, SER22E, SER37A, SER42A, SER61A, SER7A, THR108A, THR10A, THR19A, THR22A, THR38A, THR46A, THR4A, THR54A, THR63A, TRP85A, TYR105A, TYR6A, VAL107A, VAL113A, VAL23E, VAL24E, VAL26E, VAL29A, VAL30E, VAL33A, VAL35A, VAL36A, VAL55A, VAL83A
• A-B: ALA166B, ARG117A, ARG117B, ARG118A, ARG118B, ARG119A, ARG119B, ARG123A, ARG123B, ASP103A, ASP103B, ASP121A, ASP121B, CYS99A, GLY100A, GLY100B, GLY120A, GLY120B, GLY124A, GLY124B, LEU104A, LEU127A, LEU127B, LYS165B, SER101A, SER101B, SER102A, SER102B, SER125B, VAL151A
• A-C: ALA150A, ALA150C, ALA87A, ALA87C, ALA91A, ALA91C, ARG180A, ARG180C, ARG92A, ARG92C, ASN49A, ASN49C, CYS145A, CYS47A, CYS47C, CYS52A, CYS97A, CYS99A, GLN28A, GLN28C, GLN73A, GLN86A, GLN86C, GLN8A, GLU176A, GLU176C, GLU30A, GLU30C, GLU32A, GLU32C, GLY148A, GLY148C, GLY31A, GLY31C, GLY50A, GLY50C, GLY66C, GLY90A, GLY90C, HIS149A, HIS149C, ILE3A, ILE71A, ILE71C, LEU94A, LEU94C, LYS68A, LYS68C, MET175C, MET179A, MET179C, MET74A, MET74C, PRO146A, PRO67C, PRO70A, PRO70C, PRO88A, PRO88C, PRO89A, PRO89C, PRO96A, PRO96C, SER147A, SER147C, SER93A, SER93C, THR177C, THR178C, THR72A, THR72C, THR95A, THR95C, THR98A, THR98C, TRP53A, TRP53C, TRP85A, TRP85C, TYR6A, TYR75A, TYR75C, VAL172A, VAL29A, VAL29C, VAL48A, VAL48C, VAL51A, VAL51C
• A-G: LEU31G, THR98A
• E-C: ARG180C, ARG28E, GLU176C, VAL30E
• B-F: ALA111B, ALA150B, ALA39B, ALA45B, ALA59B, ALA5B, ALA65B, ALA87B, ALA91B, ARG109B, ARG11B, ARG24B, ARG28F, ARG92B, ASN27B, ASP112B, ASP25B, CYS16B, CYS47B, CYS52B, GLN28B, GLN34B, GLN41B, GLN73B, GLN8B, GLN9B, GLU30B, GLU32B, GLY12B, GLY137B, GLY141B, GLY148B, GLY15B, GLY21F, GLY23B, GLY27F, GLY31B, GLY58B, GLY60B, GLY66B, GLY69B, HIS110B, HIS149B, ILE17B, ILE18B, ILE25F, ILE29F, ILE3B, ILE71B, LEU13B, LEU144B, LEU21B, LEU31F, LEU44B, LEU64B, LEU94B, LYS20F, LYS62B, PHE43B, PRO142B, PRO67B, PRO70B, PRO88B, SER138B, SER20B, SER22F, SER37B, SER42B, SER61B, SER7B, THR108B, THR10B, THR19B, THR22B, THR38B, THR46B, THR4B, THR54B, THR63B, TRP85B, TYR105B, TYR6B, VAL107B, VAL113B, VAL23F, VAL24F, VAL26F, VAL29B, VAL30F, VAL33B, VAL35B, VAL36B, VAL55B, VAL83B
• B-D: ALA150B, ALA150D, ALA87B, ALA87D, ALA91B, ALA91D, ARG180B, ARG180D, ARG92B, ARG92D, ASN49B, ASN49D, CYS145D, CYS47B, CYS47D, CYS52D, CYS97B, CYS97D, CYS99D, GLN28B, GLN28D, GLN73D, GLN86B, GLN86D, GLU176B, GLU176D, GLU30B, GLU30D, GLU32B, GLU32D, GLY148B, GLY148D, GLY31B, GLY31D, GLY50B, GLY50D, GLY66B, GLY90B, GLY90D, HIS149B, HIS149D, ILE3D, ILE71B, ILE71D, LEU94B, LEU94D, LYS68B, LYS68D, MET175B, MET179B, MET179D, MET74B, MET74D, PRO146D, PRO67B, PRO67D, PRO70B, PRO70D, PRO88B, PRO88D, PRO89B, PRO89D, PRO96B, PRO96D, SER147B, SER147D, SER93B, SER93D, THR177B, THR177D, THR178D, THR72B, THR72D, THR95B, THR95D, THR98B, THR98D, TRP53B, TRP53D, TRP85B, TRP85D, TYR6D, TYR75B, TYR75D, VAL172D, VAL29B, VAL29D, VAL48B, VAL48D, VAL51B, VAL51D
• B-H: ARG180B, VAL30H
• F-D: LEU31F, THR98D
• C-G: ALA111C, ALA150C, ALA39C, ALA45C, ALA59C, ALA5C, ALA65C, ALA87C, ALA91C, ARG109C, ARG11C, ARG24C, ARG28G, ARG92C, ASN27C, ASP112C, ASP25C, CYS16C, CYS47C, CYS52C, GLN28C, GLN34C, GLN41C, GLN73C, GLN8C, GLN9C, GLU30C, GLU32C, GLY12C, GLY141C, GLY148C, GLY15C, GLY21G, GLY23C, GLY27G, GLY31C, GLY58C, GLY60C, GLY66C, GLY69C, HIS110C, HIS149C, ILE17C, ILE18C, ILE25G, ILE29G, ILE3C, ILE71C, LEU13C, LEU144C, LEU21C, LEU31G, LEU44C, LEU64C, LEU94C, LYS20G, LYS62C, PHE43C, PRO142C, PRO67C, PRO70C, PRO88C, SER138C, SER20C, SER22G, SER37C, SER42C, SER61C, SER7C, THR108C, THR10C, THR19C, THR22C, THR38C, THR46C, THR4C, THR54C, THR63C, TRP85C, TYR105C, TYR6C, VAL107C, VAL113C, VAL23G, VAL24G, VAL26G, VAL29C, VAL30G, VAL33C, VAL35C, VAL36C, VAL55C, VAL83C
• D-H: ALA111D, ALA150D, ALA39D, ALA45D, ALA59D, ALA5D, ALA65D, ALA87D, ALA91D, ARG109D, ARG11D, ARG24D, ARG28H, ARG92D, ASN27D, ASP112D, ASP25D, CYS16D, CYS47D, CYS52D, GLN28D, GLN34D, GLN41D, GLN73D, GLN8D, GLN9D, GLU30D, GLU32D, GLY12D, GLY137D, GLY141D, GLY148D, GLY15D, GLY21H, GLY23D, GLY27H, GLY31D, GLY58D, GLY60D, GLY66D, GLY90D, HIS110D, ILE17D, ILE18D, ILE25H, ILE29H, ILE3D, ILE71D, LEU13D, LEU144D, LEU14D, LEU21D, LEU31H, LEU44D, LEU64D, LEU94D, LYS20H, LYS62D, PHE43D, PRO142D, PRO67D, PRO70D, PRO88D, SER138D, SER20D, SER22H, SER37D, SER42D, SER61D, SER7D, THR108D, THR10D, THR19D, THR22D, THR38D, THR40D, THR46D, THR4D, THR54D, THR63D, TRP85D, TYR105D, TYR6D, VAL107D, VAL113D, VAL23H, VAL24H, VAL26H, VAL29D, VAL30H, VAL33D, VAL35D, VAL36D, VAL55D, VAL83D