2MIP

crystal structure of human immunodeficiency virus (hiv) type 2 protease in complex with a reduced amide inhibitor and comparison with hiv-1 protease structures

• Total interactions analyzed: 28
• Total true interactions: 12
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 112
  • Norm. En. per Res.: -6.7974
• 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	-179.7639	0.2672	-522.588	-702.0847	113	48	17	20239	4	11	9
A-E	-21.4481	43.7855	-121.859	-99.5216	37	18	7	6148	0	4	5
A-G	-41.9896	2.3574	-113.488	-153.1202	37	6	11	5570	0	1	2
B-E	-22.9029	2.1117	-97.0766	-117.8678	35	3	9	4944	0	1	2
B-G	-49.2941	49.5819	-122.889	-122.6013	35	8	7	5421	0	2	5
C-D	-202.7306	-6.6157	-551.957	-761.3032	112	42	17	20461	3	11	9
C-F	-27.6503	2.1596	-102.51	-128.0007	35	13	11	5393	0	1	2
C-H	-37.3947	45.8358	-135.329	-126.8879	35	3	7	6022	0	3	5
D-F	-23.6378	33.1141	-136.01	-126.5337	36	12	7	6226	0	4	5
D-H	-32.9393	2.2609	-116.916	-147.5944	35	14	10	5530	0	1	2
E-G	-683.515	0.0	4891.86	4208.345	12	1027	11	7290	0	0	1
F-H	-906.7281	0.0	5087.28	4180.5519	12	1084	11	7334	0	0	1

Interface residues

• A-B: ALA28A, ALA28B, ALA34A, ALA92A, ALA92B, ARG87A, ARG87B, ARG8A, ARG8B, ASN55A, ASN68A, ASN68B, ASN83A, ASN83B, ASN88A, ASN88B, ASN98A, ASN98B, ASP25A, ASP25B, ASP29A, ASP29B, ASP30A, ASP30B, ASP79A, ASP79B, GLN2A, GLN2B, GLY27A, GLY27B, GLY48A, GLY48B, GLY49A, GLY49B, GLY51A, GLY51B, GLY52A, GLY52B, GLY78A, GLY78B, GLY86A, GLY86B, GLY94A, GLY94B, ILE32A, ILE32B, ILE50A, ILE50B, ILE54A, ILE54B, ILE82A, ILE82B, ILE84A, ILE84B, ILE89A, ILE89B, LEU23A, LEU23B, LEU24A, LEU24B, LEU5A, LEU5B, LEU67A, LEU67B, LEU90A, LEU90B, LEU93A, LEU93B, LEU97A, LEU97B, LEU99A, LEU99B, LYS69A, LYS69B, LYS7A, LYS7B, MET95A, MET95B, PHE3A, PHE3B, PHE53A, PHE53B, PHE85A, PHE85B, PRO1A, PRO1B, PRO81A, PRO81B, PRO9A, PRO9B, SER4A, SER4B, SER96A, SER96B, THR26A, THR26B, THR56A, THR56B, THR80A, THR80B, THR91A, THR91B, TRP6A, TRP6B, VAL10A, VAL10B, VAL11A, VAL11B, VAL33A, VAL47A, VAL47B, VAL66A, VAL66B
• A-E: ALA28A, ARG87A, ARG8A, ASN83A, ASN88A, ASP25A, ASP29A, ASP30A, ASP79A, GLU5E, GLY27A, GLY48A, GLY49A, GLY51A, GLY52A, GLY86A, ILE32A, ILE46A, ILE50A, ILE54A, ILE6E, ILE82A, ILE84A, LEU23A, LEU4E, MET76A, PHE1E, PHE3E, PHE53A, PHE85A, PRO81A, SER31A, THR26A, THR56A, THR80A, VAL2E, VAL47A
• A-G: ALA28A, ARG87A, ARG8A, ASN83A, ASN88A, ASP25A, ASP29A, ASP30A, ASP79A, GLU5G, GLY27A, GLY48A, GLY49A, GLY51A, GLY52A, GLY86A, ILE32A, ILE46A, ILE50A, ILE54A, ILE6G, ILE82A, ILE84A, LEU23A, LEU4G, MET76A, PHE1G, PHE3G, PHE53A, PHE85A, PRO81A, SER31A, THR26A, THR56A, THR80A, VAL2G, VAL47A
• B-E: ALA28B, ARG87B, ARG8B, ASN83B, ASN88B, ASP25B, ASP29B, ASP30B, GLU5E, GLY27B, GLY48B, GLY49B, GLY51B, GLY52B, GLY86B, ILE32B, ILE46B, ILE50B, ILE54B, ILE6E, ILE82B, ILE84B, LEU23B, LEU4E, MET76B, PHE1E, PHE3E, PHE53B, PRO81B, SER31B, THR26B, THR56B, THR80B, VAL2E, VAL47B
• B-G: ALA28B, ARG87B, ARG8B, ASN83B, ASN88B, ASP25B, ASP29B, ASP30B, GLU5G, GLY27B, GLY48B, GLY49B, GLY51B, GLY52B, GLY86B, ILE32B, ILE46B, ILE50B, ILE54B, ILE6G, ILE82B, ILE84B, LEU23B, LEU4G, MET76B, PHE1G, PHE3G, PHE53B, PRO81B, SER31B, THR26B, THR56B, THR80B, VAL2G, VAL47B
• C-D: ALA28C, ALA28D, ALA92C, ALA92D, ARG87C, ARG87D, ARG8C, ARG8D, ASN55C, ASN68C, ASN68D, ASN83C, ASN83D, ASN88C, ASN88D, ASN98C, ASN98D, ASP25C, ASP25D, ASP29C, ASP29D, ASP30C, ASP79C, ASP79D, GLN2C, GLN2D, GLY27C, GLY27D, GLY48C, GLY48D, GLY49C, GLY49D, GLY51C, GLY51D, GLY52C, GLY52D, GLY78C, GLY78D, GLY86C, GLY86D, GLY94C, GLY94D, ILE32C, ILE32D, ILE50C, ILE50D, ILE54C, ILE54D, ILE82C, ILE82D, ILE84C, ILE84D, ILE89C, ILE89D, LEU23C, LEU23D, LEU24C, LEU24D, LEU5C, LEU5D, LEU67C, LEU67D, LEU90C, LEU90D, LEU93C, LEU93D, LEU97C, LEU97D, LEU99C, LEU99D, LYS69C, LYS69D, LYS7C, LYS7D, MET76C, MET95C, MET95D, PHE3C, PHE3D, PHE53C, PHE53D, PHE85C, PHE85D, PRO1C, PRO1D, PRO81C, PRO81D, PRO9C, PRO9D, SER4C, SER4D, SER96C, SER96D, THR26C, THR26D, THR56C, THR56D, THR80C, THR80D, THR91C, THR91D, TRP6C, TRP6D, VAL10C, VAL10D, VAL11C, VAL11D, VAL33D, VAL47C, VAL47D, VAL66C, VAL66D
• C-F: ALA28C, ARG87C, ARG8C, ASN83C, ASP25C, ASP29C, ASP30C, GLU5F, GLY27C, GLY48C, GLY49C, GLY51C, GLY52C, GLY86C, ILE32C, ILE46C, ILE50C, ILE54C, ILE6F, ILE82C, ILE84C, LEU23C, LEU4F, MET76C, PHE1F, PHE3F, PHE53C, PHE85C, PRO81C, SER31C, THR26C, THR56C, THR80C, VAL2F, VAL47C
• C-H: ALA28C, ARG87C, ARG8C, ASN83C, ASP25C, ASP29C, ASP30C, ASP79C, GLU5H, GLY27C, GLY48C, GLY49C, GLY51C, GLY52C, GLY86C, ILE32C, ILE46C, ILE50C, ILE54C, ILE6H, ILE82C, ILE84C, LEU23C, LEU4H, MET76C, PHE1H, PHE3H, PHE53C, PRO81C, SER31C, THR26C, THR56C, THR80C, VAL2H, VAL47C
• D-F: ALA28D, ARG87D, ARG8D, ASN83D, ASN88D, ASP25D, ASP29D, ASP30D, GLU5F, GLY27D, GLY48D, GLY49D, GLY51D, GLY52D, GLY86D, ILE32D, ILE46D, ILE50D, ILE54D, ILE6F, ILE82D, ILE84D, LEU23D, LEU4F, MET76D, PHE1F, PHE3F, PHE53D, PHE85D, PRO81D, SER31D, THR26D, THR56D, THR80D, VAL2F, VAL47D
• D-H: ALA28D, ARG87D, ARG8D, ASN83D, ASP25D, ASP29D, ASP30D, GLU5H, GLY27D, GLY48D, GLY49D, GLY51D, GLY52D, GLY86D, ILE32D, ILE46D, ILE50D, ILE54D, ILE6H, ILE82D, ILE84D, LEU23D, LEU4H, MET76D, PHE1H, PHE3H, PHE53D, PHE85D, PRO81D, SER31D, THR26D, THR56D, THR80D, VAL2H, VAL47D
• E-G: GLU5E, GLU5G, ILE6E, ILE6G, LEU4E, LEU4G, PHE1E, PHE1G, PHE3E, PHE3G, VAL2E, VAL2G
• F-H: GLU5F, GLU5H, ILE6F, ILE6H, LEU4F, LEU4H, PHE1F, PHE1H, PHE3F, PHE3H, VAL2F, VAL2H