3DOX

x-ray structure of hiv-1 protease in situ product complex

• Total interactions analyzed: 3
• Total true interactions: 3
• Strongest Interaction:
  • Chains: A-P
  • Int. Res.: 51
  • Norm. En. per Res.: -2.8264
• 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-P	0.0	0.0	-144.144	-144.144	51	27	6	5023	0	0	0
A-Q	-17.1143	0.0	-25.3955	-42.5098	52	27	6	4854	0	0	0
P-Q	-10.6211	0.0	15.5507	4.9296	4	7	1	414	0	0	0

Interface residues

• A-P: ALA1028A, ALA28A, ARG1087A, ARG8A, ASN1088A, ASN3P, ASN83A, ASP1025A, ASP1029A, ASP1030A, ASP25A, ASP29A, GLN2P, GLY1027A, GLY1048A, GLY1049A, GLY1051A, GLY1052A, GLY1086A, GLY27A, GLY49A, GLY51A, ILE1047A, ILE1050A, ILE1054A, ILE1084A, ILE1085A, ILE50A, ILE54A, ILE84A, LEU1023A, LEU1076A, LEU23A, LEU24A, LYS1045A, MET1046A, PHE1053A, PRO79A, PRO81A, SER1P, THR1026A, THR1031A, THR1080A, THR26A, THR80A, TYR4P, VAL1032A, VAL1056A, VAL1082A, VAL32A, VAL82A
• A-Q: ALA1028A, ALA28A, ARG1008A, ARG87A, ASN1083A, ASN83A, ASN88A, ASP1025A, ASP25A, ASP29A, ASP30A, GLN58A, GLY1027A, GLY1048A, GLY1049A, GLY1051A, GLY27A, GLY48A, GLY49A, GLY51A, GLY52A, GLY86A, ILE1050A, ILE1084A, ILE1085A, ILE2Q, ILE47A, ILE50A, ILE54A, ILE84A, ILE85A, LEU1023A, LEU23A, LEU33A, LEU76A, LYS45A, MET46A, PHE53A, PRO1081A, PRO1Q, PRO81A, THR1080A, THR26A, THR31A, THR74A, THR80A, VAL1032A, VAL1082A, VAL32A, VAL3Q, VAL56A, VAL82A
• P-Q: ASN3P, ILE2Q, PRO1Q, TYR4P