3GGV

hiv protease, pseudo-symmetric inhibitors

• Total interactions analyzed: 36
• Total true interactions: 7
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 112
  • Norm. En. per Res.: -6.2152
• Hub Node: E(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
B-A	-142.5894	-0.9621	-542.61	-686.1615	115	45	15	20747	4	8	7
C-D	-118.7914	-12.0125	-565.302	-696.1059	112	40	14	20703	4	8	7
E-F	-159.3407	5.3821	-525.671	-679.6296	114	42	16	20165	3	8	7
E-G	0.0	0.0	-20.4366	-20.4366	18	4	0	1006	0	1	0
F-G	0.0	-3.0598	-16.6309	-19.6907	28	1	0	1030	0	2	8
F-H	0.0	0.0	-8.4307	-8.4307	13	0	0	460	0	0	2
G-H	-121.1054	-0.8257	-548.799	-670.7302	114	43	14	20450	3	8	7

Interface residues

• B-A: ALA28A, ALA28B, ARG87A, ARG87B, ARG8A, ARG8B, ASN83A, ASN83B, ASN88A, ASN88B, ASN98A, ASN98B, ASP25A, ASP25B, ASP29A, ASP29B, ASP30A, ASP30B, CYS67A, CYS67B, CYS95A, CYS95B, GLN2A, GLN2B, GLN7A, GLN7B, GLN92A, GLN92B, GLU34A, GLY27A, GLY27B, GLY48A, GLY48B, GLY49A, GLY49B, GLY51A, GLY51B, GLY52A, GLY52B, GLY68A, GLY68B, GLY78A, GLY86A, GLY86B, GLY94A, GLY94B, HIS69A, HIS69B, ILE3A, ILE3B, ILE47A, ILE47B, ILE50A, ILE50B, ILE54A, ILE54B, ILE66A, ILE66B, ILE84A, ILE84B, ILE85A, ILE85B, ILE93A, ILE93B, LEU10A, LEU10B, LEU23A, LEU23B, LEU24A, LEU24B, LEU33A, LEU33B, LEU5A, LEU5B, LEU89A, LEU89B, LEU90A, LEU90B, LEU97A, LEU97B, LYS55A, PHE53A, PHE53B, PHE99A, PHE99B, PRO1A, PRO1B, PRO79A, PRO79B, PRO81A, PRO81B, PRO9A, PRO9B, THR12A, THR12B, THR26A, THR26B, THR4A, THR4B, THR80A, THR80B, THR91A, THR91B, THR96A, THR96B, TRP6A, TRP6B, VAL11A, VAL11B, VAL32A, VAL32B, VAL56A, VAL56B, VAL82A, VAL82B
• C-D: ALA28C, ALA28D, ARG87C, ARG87D, ARG8C, ARG8D, ASN83D, ASN88C, ASN88D, ASN98C, ASN98D, ASP25C, ASP25D, ASP29C, ASP29D, ASP30D, CYS67C, CYS67D, CYS95C, CYS95D, GLN2C, GLN2D, GLN7C, GLN7D, GLN92C, GLN92D, GLU34D, GLY27C, GLY27D, GLY48C, GLY48D, GLY49C, GLY49D, GLY51C, GLY51D, GLY52C, GLY52D, GLY68C, GLY68D, GLY78C, GLY78D, GLY86C, GLY86D, GLY94C, GLY94D, HIS69C, HIS69D, ILE3C, ILE3D, ILE47C, ILE47D, ILE50C, ILE50D, ILE54C, ILE54D, ILE66C, ILE66D, ILE84C, ILE84D, ILE85C, ILE85D, ILE93C, ILE93D, LEU10C, LEU10D, LEU23C, LEU23D, LEU24C, LEU24D, LEU33D, LEU5C, LEU5D, LEU76D, LEU89C, LEU89D, LEU90C, LEU90D, LEU97C, LEU97D, PHE53C, PHE53D, PHE99C, PHE99D, PRO1C, PRO1D, PRO79C, PRO79D, PRO81C, PRO81D, PRO9C, PRO9D, THR12C, THR26C, THR26D, THR4C, THR4D, THR80C, THR80D, THR91C, THR91D, THR96C, THR96D, TRP6C, TRP6D, VAL11C, VAL11D, VAL32C, VAL32D, VAL56C, VAL56D, VAL82C, VAL82D
• E-F: ALA28E, ALA28F, ARG87E, ARG87F, ARG8E, ARG8F, ASN83E, ASN88E, ASN88F, ASN98E, ASN98F, ASP25E, ASP25F, ASP29E, ASP29F, CYS67E, CYS67F, CYS95E, CYS95F, GLN2E, GLN2F, GLN7E, GLN7F, GLN92E, GLN92F, GLY27E, GLY27F, GLY48E, GLY48F, GLY49E, GLY49F, GLY51E, GLY51F, GLY52E, GLY52F, GLY68E, GLY68F, GLY78E, GLY78F, GLY86E, GLY86F, GLY94E, GLY94F, HIS69E, HIS69F, ILE13E, ILE3E, ILE3F, ILE47E, ILE47F, ILE50E, ILE50F, ILE54E, ILE54F, ILE66E, ILE66F, ILE84E, ILE84F, ILE85E, ILE85F, ILE93E, ILE93F, LEU10E, LEU10F, LEU23E, LEU23F, LEU24E, LEU24F, LEU33E, LEU33F, LEU5E, LEU5F, LEU76F, LEU89E, LEU89F, LEU90E, LEU90F, LEU97E, LEU97F, LYS45E, PHE53E, PHE53F, PHE99E, PHE99F, PRO1E, PRO1F, PRO79E, PRO79F, PRO81E, PRO81F, PRO9E, PRO9F, THR12E, THR12F, THR26E, THR26F, THR4E, THR4F, THR80E, THR80F, THR91E, THR91F, THR96E, THR96F, TRP6E, TRP6F, VAL11E, VAL11F, VAL32E, VAL32F, VAL56E, VAL56F, VAL82E, VAL82F
• E-G: ARG57G, GLN18G, GLN2E, GLN7E, GLU35G, GLY78G, LEU38G, LEU5E, LYS55G, MET36G, PRO79G, SER37G, THR4E, TRP42G, TRP6E, TYR59G, VAL56G, VAL77G
• F-G: ALA71F, ARG57G, ARG87F, ASN88F, ASP60F, GLN61F, GLN92F, GLU35G, GLY51G, GLY52G, GLY73F, GLY78G, GLY94F, ILE54G, ILE72F, ILE93F, LEU63F, LEU89F, LYS55G, LYS70F, MET46G, PHE53G, PRO79G, PRO81G, THR74F, THR80G, THR91F, VAL56G
• F-H: ARG41F, ASP60F, GLN61F, GLY40F, GLY48H, GLY49H, GLY51H, GLY52H, ILE50H, ILE72F, LYS43F, MET46H, PHE53H
• G-H: ALA28G, ALA28H, ARG87G, ARG87H, ARG8G, ARG8H, ASN83G, ASN88G, ASN88H, ASN98G, ASN98H, ASP25G, ASP25H, ASP29G, ASP29H, CYS67G, CYS67H, CYS95G, CYS95H, GLN2G, GLN2H, GLN7G, GLN7H, GLN92G, GLN92H, GLU34H, GLY27G, GLY27H, GLY48G, GLY48H, GLY49G, GLY49H, GLY51G, GLY51H, GLY52G, GLY52H, GLY68G, GLY68H, GLY78G, GLY78H, GLY86G, GLY86H, GLY94G, GLY94H, HIS69G, HIS69H, ILE3G, ILE3H, ILE47G, ILE47H, ILE50G, ILE50H, ILE54G, ILE54H, ILE66G, ILE66H, ILE84G, ILE84H, ILE85G, ILE85H, ILE93G, ILE93H, LEU10G, LEU10H, LEU23G, LEU23H, LEU24G, LEU24H, LEU33G, LEU33H, LEU5G, LEU5H, LEU76G, LEU76H, LEU89G, LEU89H, LEU90G, LEU90H, LEU97G, LEU97H, LYS55G, PHE53G, PHE53H, PHE99G, PHE99H, PRO1G, PRO1H, PRO79G, PRO79H, PRO81G, PRO81H, PRO9G, PRO9H, THR12H, THR26G, THR26H, THR4G, THR4H, THR80G, THR80H, THR91G, THR91H, THR96G, THR96H, TRP6G, TRP6H, VAL11G, VAL11H, VAL32G, VAL32H, VAL56G, VAL56H, VAL82G, VAL82H