3AVF

crystal structures of novel allosteric peptide inhibitors of hiv integrase in the ledgf binding site

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: B-F
  • Int. Res.: 21
  • Norm. En. per Res.: -4.8152
• 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	-52.0537	-31.0391	-404.211	-487.3038	142	11	14	15274	0	20	39
A-D	-43.7725	28.3889	-70.3127	-85.6962	20	5	1	2125	0	8	9
A-F	0.0	0.0	-38.1863	-38.1863	23	0	3	1859	0	3	2
B-D	-3.6266	0.0	-26.7758	-30.4024	22	0	3	1400	0	3	2
B-F	-46.6006	22.6224	-77.1419	-101.1201	21	6	1	2381	0	8	9

Interface residues

• A-B: ALA105A, ALA105B, ALA128A, ALA128B, ALA129A, ALA129B, ALA133A, ALA133B, ALA169A, ALA169B, ALA175A, ALA175B, ALA179A, ALA179B, ALA205A, ALA205B, ALA76A, ALA76B, ALA86A, ALA86B, ALA98A, ALA98B, ARG107A, ARG107B, ARG187A, ARG187B, ARG199A, ARG199B, ASN184A, ASN184B, ASP202A, ASP202B, ASP207A, ASP207B, CYS130A, CYS130B, GLN164A, GLN164B, GLN168A, GLN168B, GLN177A, GLN177B, GLN209A, GLN209B, GLN95A, GLN95B, GLU170A, GLU170B, GLU198A, GLU198B, GLU85A, GLU85B, GLU87A, GLU87B, GLU96A, GLU96B, GLY106A, GLY106B, GLY134A, GLY134B, GLY197A, GLY197B, HIS171A, HIS171B, HIS183A, HIS183B, HIS185A, HIS185B, ILE135A, ILE135B, ILE161A, ILE161B, ILE182A, ILE182B, ILE200A, ILE200B, ILE203A, ILE203B, ILE204A, ILE204B, ILE208A, ILE208B, ILE84A, ILE84B, ILE89A, ILE89B, LEU101A, LEU101B, LEU102A, LEU102B, LEU104A, LEU104B, LEU172A, LEU172B, LEU74A, LEU74B, LYS103A, LYS103B, LYS173A, LYS173B, MET178A, MET178B, PHE100A, PHE100B, PHE181A, PHE181B, PRO109A, PRO109B, SER195A, SER195B, THR174A, THR174B, THR206A, THR206B, TRP108A, TRP108B, TRP131A, TRP131B, TRP132A, TRP132B, TRP61A, TRP61B, TYR194A, TYR194B, TYR83A, TYR83B, TYR99A, TYR99B, VAL110A, VAL110B, VAL165A, VAL165B, VAL176A, VAL176B, VAL180A, VAL180B, VAL201A, VAL201B, VAL75A, VAL75B, VAL88A, VAL88B
• A-D: ALA169A, ALA175A, ARG166A, ASN6D, ASP167A, ASP1D, ASP5D, ASP8D, GLN168A, GLU170A, HIS171A, ILE4D, LEU172A, LEU2D, LEU7D, LYS173A, LYS3D, MET178A, THR174A, VAL165A
• A-F: ALA128A, ALA129A, ALA133A, ALA98A, ASN6F, ASP1F, ASP5F, ASP8F, CYS130A, GLN95A, GLY94A, ILE4F, LEU102A, LEU7F, LYS127A, LYS3F, SER123A, THR124A, THR125A, TRP131A, TRP132A, TYR99A, VAL126A
• B-D: ALA128B, ALA129B, ALA98B, ASN6D, ASP1D, ASP5D, ASP8D, GLN95B, GLU96B, GLY94B, ILE4D, LEU102B, LEU7D, LYS127B, LYS3D, SER123B, THR124B, THR125B, TRP131B, TRP132B, TYR99B, VAL126B
• B-F: ALA169B, ALA175B, ARG166B, ASN6F, ASP167B, ASP1F, ASP5F, ASP8F, GLN168B, GLN177B, GLU170B, HIS171B, ILE4F, LEU172B, LEU2F, LEU7F, LYS173B, LYS3F, MET178B, THR174B, VAL165B