3OXW

crystal structure of hiv-1 i50v, a71v protease in complex with the protease inhibitor darunavir

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 107
  • Norm. En. per Res.: -6.7529
• Hub Node: A(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	-183.6719	-18.2253	-542.187	-744.0843	111	30	15	20068	4	13	9
A-C	0.0	0.0	-20.3696	-20.3696	18	2	0	911	0	6	2
A-D	0.0	0.0	-0.0186	-0.0186	4	0	0	14	0	1	0
B-C	0.0	0.0	-15.0335	-15.0335	9	0	0	435	0	0	0
B-D	-9.1455	-2.2346	-82.1814	-93.5615	34	1	0	2836	0	4	10
C-D	-163.3842	-16.2591	-542.919	-722.5622	107	25	15	19388	4	12	9

Interface residues

• A-B: ALA28A, ALA28B, ARG87A, ARG87B, ARG8A, ARG8B, ASN88A, ASN88B, ASN98A, ASN98B, ASP25A, ASP25B, ASP29A, ASP29B, ASP30A, ASP30B, CYS67A, CYS67B, CYS95A, CYS95B, GLN2A, GLN2B, GLN92A, GLN92B, GLY27A, GLY27B, GLY48A, GLY48B, GLY49A, GLY49B, GLY51A, GLY51B, GLY52A, GLY52B, GLY68A, GLY68B, GLY78A, GLY86A, GLY86B, GLY94A, GLY94B, HIS69A, HIS69B, ILE3A, ILE3B, ILE47A, ILE47B, ILE54A, ILE54B, ILE66A, ILE66B, ILE84A, ILE84B, ILE85A, ILE85B, ILE93A, ILE93B, LEU10A, LEU10B, LEU23A, LEU23B, LEU24A, LEU24B, LEU5A, LEU5B, LEU76A, LEU89A, LEU89B, LEU90A, LEU90B, LEU97A, LEU97B, LYS55A, LYS55B, LYS7A, LYS7B, PHE53A, PHE53B, PHE99A, PHE99B, PRO1A, PRO1B, PRO79A, PRO79B, PRO81A, PRO81B, PRO9A, PRO9B, THR12B, THR26A, THR26B, THR4A, THR4B, THR80A, THR80B, THR91A, THR91B, THR96A, THR96B, TRP6A, TRP6B, VAL11A, VAL11B, VAL32A, VAL32B, VAL50A, VAL50B, VAL56A, VAL56B, VAL82A, VAL82B
• A-C: GLN2C, GLU34A, GLU35A, GLY51A, GLY78A, ILE3C, ILE54A, LEU5C, LYS55A, LYS7C, PRO1C, PRO79A, PRO81A, THR4C, THR80A, TRP6C, VAL50A, VAL82A
• A-D: PRO79A, PRO81A, THR91D, THR96D
• B-C: GLY48B, GLY49B, GLY51B, GLY52B, ILE47B, ILE54B, PHE53B, TRP6C, VAL50B
• B-D: ARG87D, ASN88D, ASP60D, GLN58B, GLN61D, GLN92D, GLY48B, GLY52B, GLY73D, GLY94D, HIS69D, ILE47B, ILE54B, ILE62D, ILE72D, ILE93D, LEU76B, LEU89D, LEU90D, LYS43B, LYS45B, LYS55B, LYS70D, MET46B, PHE53B, PRO44B, PRO63D, THR74B, THR74D, THR91D, TRP42B, VAL56B, VAL64D, VAL71D
• C-D: ALA28C, ALA28D, ARG87C, ARG87D, ARG8C, ARG8D, ASN88C, ASN88D, ASN98C, ASN98D, ASP25C, ASP25D, ASP29C, ASP29D, ASP30C, ASP30D, CYS67C, CYS67D, CYS95C, CYS95D, GLN2C, GLN2D, GLN92C, GLN92D, GLY27C, GLY27D, GLY48C, GLY48D, GLY49C, GLY49D, GLY51C, GLY51D, GLY52C, GLY52D, GLY68C, GLY68D, GLY86C, GLY86D, GLY94C, GLY94D, HIS69C, HIS69D, ILE3C, ILE3D, ILE47C, ILE47D, ILE54C, ILE54D, ILE66C, ILE66D, ILE84C, ILE84D, ILE85C, ILE85D, ILE93C, ILE93D, LEU10C, LEU10D, LEU23C, LEU23D, LEU24C, LEU24D, LEU5C, LEU5D, LEU89C, LEU89D, LEU90C, LEU90D, LEU97C, LEU97D, LYS55C, LYS7C, LYS7D, PHE53C, PHE53D, PHE99C, PHE99D, PRO1C, PRO1D, PRO79C, PRO79D, PRO81C, PRO81D, PRO9C, PRO9D, THR26C, THR26D, THR4C, THR4D, THR80C, THR80D, THR91C, THR91D, THR96C, THR96D, TRP6C, TRP6D, VAL11C, VAL11D, VAL32C, VAL32D, VAL50C, VAL50D, VAL56C, VAL56D, VAL82C, VAL82D