2NPH

crystal structure of hiv1 protease in situ product complex

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 119
  • Norm. En. per Res.: -6.6192
• 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	-165.6034	-13.7911	-608.29	-787.6845	119	56	16	22090	4	8	7
A-S	-48.307	19.008	-79.3088	-108.6078	36	11	3	2948	0	3	3
A-T	-4.6686	-24.6765	-39.5603	-68.9054	23	2	5	1670	1	1	3
B-S	-4.6496	-30.6887	-50.6851	-86.0234	22	5	3	1696	2	1	3
B-T	-51.065	19.8586	-93.0132	-124.2196	33	6	6	3503	0	3	3
S-T	-8.2797	0.0	-6.1437	-14.4234	5	5	0	323	0	0	0

Interface residues

• A-B: ALA1028B, ALA28A, ARG1008B, ARG1087B, ARG87A, ARG8A, ASN1083B, ASN1088B, ASN1098B, ASN83A, ASN88A, ASN98A, ASP1025B, ASP1029B, ASP1030B, ASP25A, ASP29A, ASP30A, CYS1067B, CYS67A, GLN1002B, GLN1007B, GLN1092B, GLN2A, GLN7A, GLN92A, GLY1027B, GLY1048B, GLY1049B, GLY1051B, GLY1052B, GLY1068B, GLY1086B, GLY1094B, GLY27A, GLY48A, GLY49A, GLY51A, GLY52A, GLY68A, GLY78A, GLY86A, GLY94A, HIS1069B, HIS69A, ILE1047B, ILE1050B, ILE1054B, ILE1066B, ILE1084B, ILE1085B, ILE1093B, ILE47A, ILE50A, ILE54A, ILE66A, ILE84A, ILE85A, ILE93A, LEU1005B, LEU1010B, LEU1023B, LEU1024B, LEU1033B, LEU1076B, LEU1089B, LEU1090B, LEU1097B, LEU10A, LEU23A, LEU24A, LEU33A, LEU5A, LEU76A, LEU89A, LEU90A, LEU97A, LYS1055B, LYS55A, MET1095B, MET95A, PHE1053B, PHE1099B, PHE53A, PHE99A, PRO1001B, PRO1009B, PRO1079B, PRO1081B, PRO1A, PRO79A, PRO81A, PRO9A, THR1004B, THR1012B, THR1026B, THR1031B, THR1080B, THR1091B, THR1096B, THR12A, THR26A, THR31A, THR4A, THR80A, THR91A, THR96A, TRP1006B, TRP6A, VAL1003B, VAL1011B, VAL1032B, VAL1056B, VAL1082B, VAL11A, VAL32A, VAL3A, VAL56A, VAL82A
• A-S: ALA1S, ALA28A, ARG87A, ASN83A, ASN88A, ASP25A, ASP29A, ASP30A, GLN58A, GLU2S, GLY27A, GLY48A, GLY49A, GLY51A, GLY52A, GLY86A, ILE47A, ILE50A, ILE54A, ILE84A, ILE85A, LEU23A, LEU76A, LYS45A, MET46A, PHE4S, PHE53A, PRO81A, THR26A, THR31A, THR3S, THR74A, THR80A, VAL32A, VAL56A, VAL82A
• A-T: ALA28A, ALA9T, ARG8A, ASN83A, ASP25A, ASP29A, ASP7T, GLY27A, GLY48A, GLY49A, GLY8T, ILE50A, ILE84A, ILE85A, LEU10A, LEU23A, PRO81A, THR26A, THR80A, TYR5T, VAL32A, VAL6T, VAL82A
• B-S: ALA1028B, ALA1S, ARG1008B, ASN1083B, ASP1025B, GLU2S, GLY1027B, GLY1049B, GLY1051B, ILE1050B, ILE1084B, LEU1010B, LEU1023B, LEU1024B, PHE4S, PRO1009B, PRO1081B, THR1026B, THR1080B, THR3S, VAL1032B, VAL1082B
• B-T: ALA1028B, ALA9T, ARG1087B, ASP1025B, ASP1029B, ASP1030B, ASP7T, GLY1027B, GLY1048B, GLY1049B, GLY1051B, GLY1052B, GLY1086B, GLY8T, ILE1047B, ILE1050B, ILE1054B, ILE1084B, ILE1085B, LEU1023B, LEU1076B, LYS1045B, MET1046B, PHE1053B, PRO1081B, THR1026B, THR1031B, THR1080B, TYR5T, VAL1032B, VAL1056B, VAL1082B, VAL6T
• S-T: GLU2S, PHE4S, THR3S, TYR5T, VAL6T