3DCR

x-ray structure of hiv-1 protease and hydrated form of ketomethylene isostere inhibitor

• Total interactions analyzed: 3
• Total true interactions: 3
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 113
  • Norm. En. per Res.: -5.9019
• Hub Node: A(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
A-B	-161.758	22.6362	-527.798	-666.9198	113	20	14	19369	0	12	9
A-I	-22.7742	0.0	-59.0489	-81.8231	28	3	4	2414	0	0	0
B-I	-33.3596	0.0	-53.839	-87.1986	30	3	1	1848	0	0	0

Interface residues

• A-B: ALA28A, ALA28B, ARG87A, ARG87B, ARG8A, ARG8B, ASN83A, ASN83B, ASN88A, ASN88B, ASN98A, ASN98B, ASP25A, ASP25B, ASP29A, ASP29B, ASP30B, GLN2A, GLN2B, GLN92A, GLN92B, GLY27A, GLY27B, GLY48A, GLY48B, GLY49A, GLY49B, GLY51A, GLY51B, GLY52A, GLY52B, GLY68A, GLY68B, GLY78A, GLY78B, GLY86A, GLY86B, GLY94A, GLY94B, HIS69A, HIS69B, ILE33A, ILE33B, ILE3A, ILE3B, ILE47A, ILE47B, ILE50A, ILE50B, ILE54A, ILE54B, ILE66A, ILE66B, ILE84A, ILE84B, ILE85A, ILE85B, ILE93A, ILE93B, LEU10A, LEU10B, LEU23A, LEU23B, LEU24A, LEU24B, LEU5A, LEU5B, LEU76A, LEU76B, LEU89A, LEU89B, LEU90A, LEU90B, LEU97A, LEU97B, LYS55A, LYS55B, LYS7A, LYS7B, PHE53A, PHE53B, PHE99A, PHE99B, PRO1A, PRO1B, PRO79A, PRO79B, PRO81A, PRO81B, PRO9A, PRO9B, THR12A, THR26A, THR26B, THR31B, THR4A, THR4B, THR80A, THR80B, THR91A, THR91B, THR96A, THR96B, TRP6A, TRP6B, VAL11A, VAL11B, VAL32A, VAL32B, VAL56A, VAL56B, VAL82A, VAL82B
• A-I: ALA28A, ARG87A, ARG8A, ASP25A, ASP29A, ASP30A, GLN4I, GLY27A, GLY48A, GLY49A, GLY52A, GLY86A, ILE2I, ILE47A, ILE50A, ILE54A, ILE84A, ILE85A, LEU23A, LEU76A, LYS45A, PHE53A, THR1I, THR31A, THR80A, VAL32A, VAL56A, VAL82A
• B-I: ALA28B, ARG87B, ARG8B, ASN88B, ASP25B, ASP29B, ASP30B, GLN4I, GLY27B, GLY48B, GLY49B, GLY51B, GLY52B, GLY86B, ILE2I, ILE47B, ILE50B, ILE54B, ILE84B, LEU23B, LEU76B, PHE53B, PRO81B, THR1I, THR26B, THR31B, THR80B, VAL32B, VAL56B, VAL82B