3GGA

hiv protease inhibitors with pseudo-symmetric cores

• Total interactions analyzed: 15
• Total true interactions: 5
• Strongest Interaction:
  • Chains: G-H
  • Int. Res.: 113
  • Norm. En. per Res.: -6.513
• Hub Node: G(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
G-H	-157.9148	-11.7896	-566.263	-735.9674	113	28	14	20800	4	8	7
G-A	0.0	0.0	-61.4295	-61.4295	32	6	0	2322	0	4	6
H-A	0.0	0.0	-25.0116	-25.0116	14	2	0	825	0	0	0
A-B	-141.3085	-10.1024	-568.744	-720.1549	116	33	15	20727	4	8	7
C-D	-151.3536	-1.4053	-561.316	-714.0749	117	34	13	20825	2	8	7

Interface residues

• G-H: ALA28G, ALA28H, ARG87G, ARG87H, ARG8G, ARG8H, ASN83G, ASN83H, ASN88G, ASN88H, ASN98G, ASN98H, ASP25G, ASP25H, ASP29G, ASP29H, ASP30H, CYS67G, CYS67H, CYS95G, CYS95H, GLN2G, GLN2H, GLN7G, GLN7H, GLN92G, GLN92H, 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, LEU5G, LEU5H, LEU76G, LEU89G, LEU89H, LEU90G, LEU90H, LEU97G, LEU97H, LYS55H, MET46H, PHE53G, PHE53H, PHE99G, PHE99H, PRO1G, PRO1H, PRO79G, PRO79H, PRO81G, PRO81H, PRO9G, PRO9H, THR26G, THR26H, THR4G, THR4H, THR80G, THR80H, THR91G, THR91H, THR96G, THR96H, TRP6G, TRP6H, VAL11G, VAL11H, VAL32G, VAL32H, VAL56G, VAL56H, VAL82G, VAL82H
• G-A: ALA71G, ARG41A, ARG57A, ARG87G, ASN88G, CYS95G, GLN58A, GLN61G, GLN92G, GLY40A, GLY73G, GLY94G, HIS69G, ILE62G, ILE72G, ILE93G, LEU38A, LEU63G, LEU89G, LEU90G, LYS43A, LYS55A, LYS70G, PRO39A, PRO44A, SER37A, THR31G, THR74G, THR91G, THR96G, TRP42A, TYR59A
• H-A: ARG41A, ARG57A, GLN2H, GLN58A, GLN7H, LEU5H, LYS43A, LYS45A, LYS55A, PRO44A, THR4H, TRP42A, TRP6H, VAL56A
• A-B: 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, 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, LEU76B, 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
• C-D: ALA28C, ALA28D, ARG87C, ARG87D, ARG8C, ARG8D, ASN83C, ASN83D, ASN88C, ASN88D, ASN98C, ASN98D, ASP25C, ASP25D, ASP29C, ASP29D, ASP30C, ASP30D, CYS67C, CYS67D, CYS95C, CYS95D, GLN2C, GLN2D, GLN7C, GLN7D, GLN92C, GLN92D, GLU34C, GLY27C, GLY27D, GLY48C, GLY48D, GLY49C, GLY49D, GLY51C, GLY51D, GLY52C, GLY52D, GLY68C, GLY68D, GLY78C, 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, LEU33C, LEU33D, LEU5C, LEU5D, LEU76C, LEU76D, LEU89C, LEU89D, LEU90C, LEU90D, LEU97C, LEU97D, LYS55D, PHE53C, PHE53D, PHE99C, PHE99D, PRO1C, PRO1D, PRO79C, PRO79D, PRO81C, PRO81D, PRO9C, PRO9D, THR12D, THR26C, THR26D, THR31D, THR4C, THR4D, THR80C, THR80D, THR91C, THR91D, THR96C, THR96D, TRP6C, TRP6D, VAL11C, VAL11D, VAL32C, VAL32D, VAL56C, VAL56D, VAL82C, VAL82D