3F7G

structure of the bir domain from ml-iap bound to a peptidomimetic

• Total interactions analyzed: 10
• Total true interactions: 7
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 108
  • Norm. En. per Res.: -3.7569
• Hub Node: A(4)

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	0.0	0.0	-1.6916	-1.6916	12	0	0	279	0	0	0
A-C	0.0	-1.1831	-76.4192	-77.6023	45	0	1	3281	0	7	6
A-D	-104.942	2.289	-303.09	-405.743	108	9	7	11484	0	6	10
A-E	0.0	0.0	-0.0007	-0.0007	2	0	0	2	0	0	0
B-C	-64.9549	0.0	-290.471	-355.4259	109	7	7	11062	0	5	14
B-D	0.0	1.9618	-83.8809	-81.9191	47	0	1	3610	0	8	7
D-E	-46.4704	7.8894	-84.6137	-123.1947	37	4	0	3031	1	12	22

Interface residues

• A-B: ALA80A, ALA80B, GLY83A, GLY83B, PHE81A, PHE81B, PRO79A, PRO79B, PRO82A, PRO82B, TYR128A, TYR128B
• A-C: ALA80C, ALA92A, ALA92C, ARG123C, ARG90A, ARG90C, ASP96A, ASP96C, GLU87A, GLU88A, GLY117A, GLY117C, GLY83A, GLY83C, GLY85A, GLY85C, HIS115A, HIS115C, HIS118A, HIS118C, LEU89A, LEU89C, LEU91A, LEU91C, MET84A, MET84C, PHE114A, PHE114C, PHE125C, PHE81A, PHE81C, PHE94A, PHE94C, PRO79C, PRO82A, PRO82C, SER86A, SER86C, SER93A, SER93C, THR116C, TYR128C, TYR95A, TYR95C, VAL122C
• A-D: ALA145A, ALA145D, ALA71A, ALA71D, ALA73A, ALA73D, ALA80A, ALA80D, ARG123A, ARG123D, ARG136A, ARG136D, ARG160A, ARG77A, ARG77D, ASP120A, ASP120D, ASP138A, ASP138D, ASP139A, ASP139D, CYS124A, CYS124D, CYS127A, CYS127D, CYS151A, CYS151D, GLN119D, GLN132A, GLN132D, GLN152A, GLN152D, GLN167A, GLN167D, GLU102D, GLU143A, GLU143D, GLY129A, GLY129D, GLY130A, GLY130D, GLY137A, GLY137D, GLY72A, GLY72D, GLY78A, GLY78D, HIS118D, HIS144A, HIS144D, HIS164A, HIS164D, HIS170D, LEU108A, LEU108D, LEU131A, LEU131D, LEU155A, LEU155D, LEU75A, LEU75D, LYS121A, LYS121D, LYS135A, LYS135D, LYS146A, LYS146D, PHE113A, PHE113D, PHE125A, PHE125D, PHE126A, PHE126D, PHE148A, PHE148D, PHE81A, PHE81D, PRO140A, PRO140D, PRO149A, PRO149D, PRO79A, PRO79D, PRO82A, PRO82D, SER133A, SER133D, SER150A, SER150D, SER76A, SER76D, THR116A, THR116D, THR142A, THR142D, THR74A, THR74D, TRP134A, TRP134D, TRP147A, TRP147D, TYR128A, TYR128D, VAL103A, VAL103D, VAL122A, VAL122D, VAL163D
• A-E: ARG156E, TRP147A
• B-C: ALA145B, ALA145C, ALA71B, ALA71C, ALA73B, ALA73C, ALA80B, ALA80C, ARG123B, ARG123C, ARG136B, ARG136C, ARG160B, ARG160C, ARG77B, ARG77C, ASP120B, ASP120C, ASP138B, ASP138C, ASP139B, ASP139C, CYS124B, CYS124C, CYS127B, CYS127C, CYS151B, CYS151C, GLN132B, GLN132C, GLN152B, GLN152C, GLN167B, GLN167C, GLU143B, GLU143C, GLY129B, GLY129C, GLY130B, GLY130C, GLY137B, GLY137C, GLY72B, GLY72C, GLY78B, GLY78C, HIS118C, HIS144B, HIS144C, HIS164B, HIS164C, HIS170B, HIS170C, LEU108B, LEU108C, LEU131B, LEU131C, LEU155B, LEU155C, LEU75B, LEU75C, LYS121B, LYS121C, LYS135B, LYS135C, LYS146B, LYS146C, PHE113B, PHE125B, PHE125C, PHE126B, PHE126C, PHE148B, PHE148C, PHE81B, PHE81C, PRO140B, PRO140C, PRO149B, PRO149C, PRO79B, PRO79C, PRO82B, PRO82C, SER133B, SER133C, SER150B, SER150C, SER171B, SER171C, SER76B, SER76C, THR116B, THR116C, THR142C, THR74B, THR74C, TRP134B, TRP134C, TRP147B, TRP147C, TYR128B, TYR128C, VAL103B, VAL103C, VAL122B, VAL122C, VAL163B, VAL163C
• B-D: ALA80D, ALA92B, ALA92D, ARG123D, ARG90B, ARG90D, ASP96B, ASP96D, GLU87B, GLU88B, GLU88D, GLY117B, GLY117D, GLY83B, GLY83D, GLY85B, GLY85D, HIS115B, HIS115D, HIS118B, HIS118D, LEU89B, LEU89D, LEU91B, LEU91D, MET84B, MET84D, PHE114B, PHE114D, PHE125D, PHE81B, PHE81D, PHE94B, PHE94D, PRO79B, PRO79D, PRO82B, PRO82D, SER86B, SER86D, SER93B, SER93D, THR116D, TYR128D, TYR95B, TYR95D, VAL122D
• D-E: ALA110D, ALA110E, ALA111D, ALA111E, ARG156D, ARG156E, ARG160D, ARG160E, ARG77D, ARG90E, ASP161D, ASP161E, GLN152D, GLN152E, GLY159D, GLY159E, HIS164D, HIS164E, LEU154D, LEU154E, LEU155D, LEU155E, LEU75D, LYS158D, LYS158E, PHE125D, PHE125E, PHE153D, PHE153E, PHE162D, PHE162E, SER157D, SER157E, TRP141D, TRP141E, VAL163D, VAL163E