3OAD

design and optimization of new piperidines as renin inhibitors

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 148
  • Norm. En. per Res.: -6.3415
• 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	-226.3058	-15.5727	-672.143	-914.0215	150	37	21	23365	6	23	19
A-C	-16.0599	48.921	-140.794	-107.9329	63	4	3	5318	4	9	7
A-D	0.0	-24.3546	-10.4925	-34.8471	27	0	0	590	1	4	7
B-C	0.0	0.0	-9.7291	-9.7291	15	1	1	587	0	0	1
B-D	0.0	0.0	-0.0023	-0.0023	4	0	0	6	0	1	0
C-D	-255.2806	-17.06	-666.206	-938.5466	148	39	19	23074	4	22	19

Interface residues

• A-B: ALA136A, ALA229B, ALA282B, ALA299B, ALA314B, ALA317B, ALA339B, ARG139A, ARG164A, ARG321B, ARG329B, ARG330B, ARG333B, ARG340B, ARG82A, ASN146A, ASN14A, ASN163A, ASN331B, ASN332B, ASN5A, ASP145A, ASP156A, ASP165A, ASP17A, ASP182B, ASP226B, ASP283B, ASP304B, ASP328B, ASP38A, GLN135A, GLN175B, GLN184B, GLN19A, GLN202B, GLU134A, GLU155A, GLU23A, GLU288B, GLU326B, GLY100A, GLY101A, GLY129A, GLY131A, GLY173B, GLY174B, GLY179B, GLY180B, GLY199B, GLY228B, GLY22A, GLY310B, GLY316B, GLY335B, GLY40A, HIS185B, HIS301B, HIS341B, ILE102A, ILE11A, ILE133A, ILE143A, ILE147A, ILE148A, ILE176B, ILE24A, ILE305B, ILE320B, ILE334B, LEU117A, LEU12A, LEU153A, LEU172B, LEU178B, LEU195B, LEU224B, LEU279B, LEU315B, LEU338B, LYS154A, LYS197B, LYS322B, MET130A, MET16A, MET303B, PHE124A, PHE132A, PHE144A, PHE158A, PHE160A, PHE190B, PHE253B, PHE286B, PHE319B, PHE323B, PHE327B, PHE336B, PHE37A, PRO142A, PRO306B, PRO307B, PRO308B, SER159A, SER171B, SER181B, SER230B, SER41A, SER42A, SER84A, SER8A, SER9A, THR13A, THR18A, THR198B, THR227B, THR280B, THR297B, THR309B, THR318B, THR325B, THR39A, THR6A, THR7A, THR85A, THR98A, TRP201B, TYR15A, TYR161A, TYR162A, TYR186B, TYR192B, TYR20A, TYR21A, TYR231B, TYR284B, TYR324B, TYR83A, VAL104A, VAL10A, VAL127A, VAL128A, VAL152A, VAL157A, VAL177B, VAL200B, VAL225B, VAL35A, VAL36A, VAL99A
• A-C: ALA116A, ALA116C, ALA122C, ALA57A, ALA57C, ARG53A, ARG82A, ASN14C, ASP125C, ASP165C, ASP17C, CYS58A, GLN19C, GLU113A, GLU123C, GLU23C, GLU78A, GLY22C, GLY86A, HIS61C, ILE11C, ILE24C, LEU117A, LEU117C, LEU121A, LEU121C, LEU12C, LEU54A, LYS34C, LYS62C, MET114A, MET120A, MET120C, MET16C, PHE119A, PHE119C, PHE124C, PHE33C, PRO115A, PRO118A, SER52A, SER84A, SER89A, THR112A, THR13C, THR18C, THR32C, THR56A, THR56C, THR80A, THR85A, THR87A, TYR15C, TYR20C, TYR21C, TYR55A, TYR60A, TYR60C, TYR83A, VAL35C, VAL59A, VAL59C, VAL88A
• A-D: ALA136A, ARG139A, ARG251D, ARG82A, ASP254D, CYS259D, CYS296D, GLU288D, GLU78A, GLY138A, GLY173D, ILE137A, LEU295D, LEU79A, LEU81A, LYS294D, LYS50A, PHE286D, SER171D, SER289D, SER52A, SER89A, THR297D, THR80A, THR87A, TYR55A, VAL256D
• B-C: ALA116C, ALA57C, ARG251B, ARG53C, LEU117C, LEU121C, LEU252B, LEU54C, MET120C, PHE253B, PRO115C, THR56C, TYR55C, TYR60C, VAL59C
• B-D: ARG251D, LYS294D, PRO306B, PRO308B
• C-D: ALA136C, ALA229D, ALA282D, ALA299D, ALA314D, ALA317D, ALA337D, ALA339D, ARG139C, ARG164C, ARG321D, ARG329D, ARG330D, ARG333D, ARG340D, ARG82C, ASN146C, ASN14C, ASN163C, ASN331D, ASN332D, ASN5C, ASP145C, ASP156C, ASP165C, ASP17C, ASP182D, ASP226D, ASP283D, ASP304D, ASP328D, ASP38C, GLN135C, GLN175D, GLN184D, GLN19C, GLN202D, GLN287D, GLU134C, GLU155C, GLU288D, GLU326D, GLY100C, GLY101C, GLY129C, GLY131C, GLY173D, GLY174D, GLY179D, GLY180D, GLY199D, GLY228D, GLY22C, GLY316D, GLY335D, GLY40C, HIS185D, HIS301D, HIS341D, ILE102C, ILE11C, ILE133C, ILE143C, ILE147C, ILE148C, ILE176D, ILE24C, ILE320D, ILE334D, LEU12C, LEU153C, LEU172D, LEU178D, LEU195D, LEU224D, LEU315D, LEU338D, LYS154C, LYS197D, LYS322D, MET130C, MET16C, MET303D, PHE124C, PHE132C, PHE144C, PHE158C, PHE160C, PHE190D, PHE286D, PHE319D, PHE323D, PHE327D, PHE336D, PHE37C, PRO142C, PRO183D, PRO306D, PRO308D, SER159C, SER171D, SER181D, SER230D, SER281D, SER41C, SER42C, SER84C, SER8C, SER9C, THR13C, THR141C, THR18C, THR198D, THR227D, THR280D, THR297D, THR309D, THR318D, THR325D, THR39C, THR6C, THR7C, TRP201D, TYR15C, TYR161C, TYR162C, TYR186D, TYR192D, TYR20C, TYR21C, TYR231D, TYR284D, TYR290D, TYR324D, TYR83C, VAL104C, VAL10C, VAL127C, VAL128C, VAL152C, VAL157C, VAL177D, VAL200D, VAL225D, VAL285D, VAL35C, VAL36C, VAL99C