3H5B

crystal structure of wild type hiv-1 protease with novel p1'-ligand grl-02031

• Total interactions analyzed: 1
• Total true interactions: 1
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 117
  • Norm. En. per Res.: -6.3788
• Hub Node: A(1)

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	-175.7316	10.2436	-580.826	-746.314	117	24	21	21063	2	12	9

Interface residues

• A-B: ALA128B, ALA167B, ALA195B, ALA28A, ALA67A, ALA95A, ARG108B, ARG187B, ARG87A, ARG8A, ASN183B, ASN188B, ASN198B, ASN88A, ASN98A, ASP125B, ASP129B, ASP130B, ASP25A, ASP29A, ASP30A, GLN102B, GLN192B, GLN2A, GLN92A, GLY127B, GLY148B, GLY149B, GLY151B, GLY152B, GLY168B, GLY178B, GLY186B, GLY194B, GLY27A, GLY48A, GLY49A, GLY51A, GLY52A, GLY68A, GLY78A, GLY86A, GLY94A, HIS169B, HIS69A, ILE103B, ILE133B, ILE147B, ILE150B, ILE154B, ILE166B, ILE184B, ILE185B, ILE193B, ILE33A, ILE3A, ILE47A, ILE50A, ILE54A, ILE66A, ILE84A, ILE85A, ILE93A, LEU105B, LEU10A, LEU110B, LEU123B, LEU124B, LEU176B, LEU189B, LEU190B, LEU197B, LEU23A, LEU24A, LEU5A, LEU76A, LEU89A, LEU90A, LEU97A, LYS107B, LYS155B, LYS55A, LYS7A, PHE153B, PHE199B, PHE53A, PHE99A, PRO101B, PRO109B, PRO179B, PRO181B, PRO1A, PRO79A, PRO81A, PRO9A, THR104B, THR126B, THR12A, THR131B, THR180B, THR191B, THR196B, THR26A, THR4A, THR80A, THR91A, THR96A, TRP106B, TRP6A, VAL111B, VAL11A, VAL132B, VAL156B, VAL182B, VAL32A, VAL56A, VAL82A