3GGX

hiv protease, pseudo-symmetric inhibitors

• Total interactions analyzed: 28
• Total true interactions: 12
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 119
  • Norm. En. per Res.: -6.2256
• Hub Node: C(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	-144.6509	6.1996	-570.429	-708.8803	115	37	12	20859	4	8	7
B-C	-34.5444	8.093	-106.601	-133.0524	58	8	2	4720	1	16	16
C-D	-130.184	18.4805	-542.739	-654.4426	113	50	14	21116	2	8	7
C-F	0.0	0.0	-0.0124	-0.0124	2	0	0	2	0	0	0
C-H	-3.4264	0.0	-59.5212	-62.9476	36	15	0	2651	0	5	6
D-F	0.0	0.0	-1.0391	-1.0391	9	0	0	138	0	0	0
D-H	0.0	0.0	-32.3468	-32.3468	16	1	0	920	0	0	0
E-F	-160.7255	-8.5456	-571.58	-740.8511	119	57	12	21105	4	8	7
E-G	0.0	0.0	-36.4033	-36.4033	22	5	0	1573	0	1	0
F-G	-20.6766	0.0	-44.6332	-65.3098	41	7	1	2260	0	3	10
F-H	-4.4125	0.0	-24.872	-29.2845	19	1	0	1061	0	1	1
G-H	-139.5169	-4.2792	-523.153	-666.9491	119	46	14	20663	3	8	7

Interface residues

• A-B: ALA28A, ALA28B, ARG87A, ARG87B, ARG8A, ARG8B, ASN83A, ASN83B, ASN88A, ASN88B, ASN98A, ASN98B, ASP25A, ASP25B, ASP29A, ASP29B, ASP30B, CYS67A, CYS67B, CYS95A, CYS95B, GLN2A, GLN2B, GLN7A, GLN7B, GLN92A, GLN92B, GLU34B, GLY27A, GLY27B, GLY48A, GLY48B, GLY49A, GLY49B, GLY51A, GLY51B, GLY52A, GLY52B, GLY68A, GLY68B, GLY78A, GLY78B, 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, LEU76A, LEU89A, LEU89B, LEU90A, LEU90B, LEU97A, LEU97B, LYS55B, PHE53A, PHE53B, PHE99A, PHE99B, PRO1A, PRO1B, PRO79A, PRO79B, PRO81A, PRO81B, PRO9A, PRO9B, THR12A, THR26A, THR26B, THR4A, THR4B, THR80A, THR80B, THR91A, THR91B, THR96A, THR96B, TRP6A, TRP6B, VAL11A, VAL11B, VAL32A, VAL32B, VAL56A, VAL56B, VAL82A, VAL82B
• B-C: ALA22B, ALA22C, ARG57B, ARG57C, ARG8B, ARG8C, ASN83B, ASN83C, GLN18B, GLN18C, GLU21B, GLU21C, GLU34B, GLU34C, GLU35B, GLU35C, GLY16B, GLY16C, GLY17B, GLY17C, GLY78B, GLY78C, ILE13B, ILE13C, ILE15B, ILE15C, LEU10B, LEU10C, LEU19B, LEU19C, LEU23B, LEU23C, LEU33B, LEU33C, LEU38B, LEU38C, LYS14B, LYS14C, LYS20B, LYS20C, MET36B, MET36C, PRO79B, PRO79C, PRO81B, PRO81C, SER37B, SER37C, THR12B, THR12C, THR80B, THR80C, VAL11B, VAL11C, VAL77B, VAL77C, VAL82B, VAL82C
• 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, 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, LYS55D, PHE53C, PHE53D, PHE99C, PHE99D, PRO1C, PRO1D, PRO79C, PRO79D, PRO81C, PRO81D, PRO9C, PRO9D, THR12C, THR12D, THR26C, THR26D, THR4C, THR4D, THR80C, THR80D, THR91C, THR91D, THR96C, THR96D, TRP6C, TRP6D, VAL11C, VAL11D, VAL32C, VAL32D, VAL56C, VAL56D, VAL82C, VAL82D
• C-F: GLY17F, PHE99C
• C-H: ALA71C, ARG41H, ARG57H, ARG87C, ASN88C, ASP29C, ASP60C, CYS95C, GLN58H, GLN61C, GLN92C, GLU35H, GLY40H, GLY73C, GLY94C, HIS69C, ILE62C, ILE72C, ILE93C, LEU38H, LEU63C, LEU89C, LEU90C, LYS43H, LYS55H, LYS70C, MET36H, PRO39H, PRO44H, SER37H, THR74C, THR91C, THR96C, TRP42H, TYR59H, VAL75C
• D-F: CYS67D, GLN18F, GLN2D, GLY16F, GLY17F, GLY68D, HIS69D, LYS14F, PRO1D
• D-H: ARG41H, ARG57H, GLN2D, GLN58H, GLN7D, ILE3D, LEU5D, LYS43H, LYS45H, LYS55H, MET46H, PRO44H, THR4D, TRP42H, TRP6D, VAL56H
• E-F: ALA28E, ALA28F, ARG87E, ARG87F, ARG8E, ARG8F, ASN83E, ASN83F, ASN88E, ASN88F, ASN98E, ASN98F, ASP25E, ASP25F, ASP29E, ASP29F, ASP30E, ASP30F, CYS67E, CYS67F, CYS95E, CYS95F, GLN2E, GLN2F, GLN7E, GLN7F, GLN92E, GLN92F, GLU34E, GLU34F, GLY27E, GLY27F, GLY48E, GLY48F, GLY49E, GLY49F, GLY51E, GLY51F, GLY52E, GLY52F, GLY68E, GLY68F, GLY78E, GLY78F, GLY86E, GLY86F, GLY94E, GLY94F, HIS69E, HIS69F, ILE13F, ILE3E, ILE3F, ILE47E, ILE47F, ILE50E, ILE50F, ILE54E, ILE54F, ILE66E, ILE66F, ILE84E, ILE84F, ILE85E, ILE85F, ILE93E, ILE93F, LEU10E, LEU10F, LEU23E, LEU23F, LEU24E, LEU24F, LEU33F, LEU5E, LEU5F, LEU76F, LEU89E, LEU89F, LEU90E, LEU90F, LEU97E, LEU97F, LYS55F, PHE53E, PHE53F, PHE99E, PHE99F, PRO1E, PRO1F, PRO79E, PRO79F, PRO81E, PRO81F, PRO9E, PRO9F, THR12E, THR12F, THR26E, THR26F, THR31F, THR4E, THR4F, THR80E, THR80F, THR91E, THR91F, THR96E, THR96F, TRP6E, TRP6F, VAL11E, VAL11F, VAL32E, VAL32F, VAL56E, VAL56F, VAL82E, VAL82F
• E-G: ARG57G, GLN7E, GLU35G, GLY78G, ILE54G, LEU38G, LEU5E, LYS43G, LYS45G, LYS55G, MET36G, MET46G, PHE99E, PRO44G, PRO79G, SER37G, THR4E, TRP42G, TRP6E, TYR59G, VAL56G, VAL77G
• F-G: ALA71F, ARG57G, ARG87F, ASN88F, ASP60F, CYS95F, GLN61F, GLN92F, GLU35G, GLY48G, GLY49G, GLY51G, GLY52G, GLY73F, GLY78G, GLY94F, HIS69F, ILE47G, ILE50G, ILE54G, ILE72F, ILE84G, ILE93F, LEU63F, LEU89F, LEU90F, LYS45G, LYS55G, LYS70F, MET46G, PHE53G, PRO44G, PRO79G, PRO81G, THR74F, THR80G, THR91F, THR96F, TRP42G, VAL56G, VAL82G
• F-H: ALA71F, ARG41F, ASP60F, GLN61F, GLN92F, GLY40F, GLY48H, GLY49H, GLY51H, GLY52H, GLY73F, ILE50H, ILE62F, ILE72F, LEU63F, MET46H, PHE53H, PRO39F, TYR59F
• G-H: ALA28G, ALA28H, ARG87G, ARG87H, ARG8G, ARG8H, ASN83G, ASN83H, ASN88G, ASN88H, ASN98G, ASN98H, ASP25G, ASP25H, ASP29G, ASP29H, ASP30G, ASP30H, CYS67G, CYS67H, CYS95G, CYS95H, GLN2G, GLN2H, GLN7G, GLN7H, GLN92G, GLN92H, GLU34G, 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, LYS55H, PHE53G, PHE53H, PHE99G, PHE99H, PRO1G, PRO1H, PRO79G, PRO79H, PRO81G, PRO81H, PRO9G, PRO9H, THR12G, THR12H, THR26G, THR26H, THR4G, THR4H, THR80G, THR80H, THR91G, THR91H, THR96G, THR96H, TRP6G, TRP6H, VAL11G, VAL11H, VAL32G, VAL32H, VAL56G, VAL56H, VAL82G, VAL82H