3U1V

x-ray structure of de novo design cysteine esterase fr29, northeast structural genomics consortium target or52

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 189
  • Norm. En. per Res.: -4.853
• 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	-7.3993	-3.7368	-75.5885	-86.7245	37	6	1	3193	3	19	23
A-C	-148.2875	-131.2396	-580.594	-860.1211	190	43	18	23055	10	51	36
A-D	0.0	-9.0232	-31.0937	-40.1169	50	0	0	1846	0	24	28
B-C	0.0	-2.758	-15.6875	-18.4455	18	2	0	779	0	4	4
B-D	-162.7914	-143.2345	-611.183	-917.2089	189	35	18	23292	10	47	37

Interface residues

• A-B: ALA113B, ALA117B, ARG104A, ARG104B, ARG155A, ARG160A, ASP156A, GLN149A, GLU101A, GLU103A, GLU103B, GLU110B, GLU116B, GLU152A, GLU159A, GLY100A, GLY100B, GLY114B, ILE171A, ILE96A, ILE99A, LEU102A, LEU111B, LEU123A, LEU153A, LYS109A, LYS109B, LYS115B, LYS148A, LYS163A, PHE108A, PHE108B, SER112B, TYR151A, TYR98A, VAL118B, VAL97A
• A-C: ALA113C, ALA117A, ALA117C, ALA120A, ALA120C, ALA304A, ALA304C, ALA321A, ALA321C, ALA40A, ALA40C, ALA44A, ALA44C, ALA62A, ALA62C, ALA80A, ALA80C, ALA85A, ALA85C, ALA87A, ALA87C, ALA89A, ALA89C, ALA90A, ALA90C, ARG160A, ARG160C, ARG164A, ARG164C, ARG298A, ARG298C, ARG316A, ARG316C, ARG326A, ARG326C, ARG327A, ARG327C, ARG55A, ARG55C, ARG59A, ARG59C, ASN308A, ASN308C, ASP297A, ASP297C, ASP301A, ASP301C, ASP41A, ASP41C, ASP50A, ASP50C, CYS95A, CYS95C, GLN320A, GLN320C, GLN42A, GLN42C, GLN49A, GLN49C, GLN56A, GLN56C, GLN88A, GLN88C, GLN94A, GLN94C, GLU101A, GLU101C, GLU103A, GLU103C, GLU116A, GLU116C, GLU294A, GLU294C, GLU295A, GLU295C, GLU302A, GLU302C, GLU305A, GLU305C, GLU319A, GLU319C, GLU53A, GLU53C, GLU82A, GLU82C, GLY100A, GLY100C, GLY121A, GLY121C, GLY303A, GLY303C, GLY323A, GLY323C, GLY325A, GLY325C, HIS125A, HIS125C, HIS52A, HIS52C, HIS86A, HIS86C, ILE128A, ILE128C, ILE39A, ILE39C, ILE45A, ILE45C, ILE58A, ILE58C, ILE79A, ILE79C, ILE96A, ILE96C, ILE99A, ILE99C, LEU102A, LEU102C, LEU122A, LEU122C, LEU123A, LEU123C, LEU157C, LEU296A, LEU296C, LEU300A, LEU300C, LEU324A, LEU324C, LEU54A, LEU54C, LEU77A, LEU77C, LEU93A, LEU93C, LYS115C, LYS163C, LYS317A, LYS317C, PHE108A, PHE108C, PHE161A, PHE161C, PHE78A, PHE78C, PRO10A, PRO10C, PRO126A, PRO126C, PRO127A, PRO127C, PRO51A, PRO51C, PRO84A, PRO84C, SER112A, SER112C, SER119A, SER119C, SER312A, SER312C, SER43A, SER43C, SER81A, SER81C, THR124A, THR124C, THR46A, THR46C, TRP48A, TRP48C, TRP91A, TRP91C, TYR129A, TYR129C, TYR165A, TYR165C, TYR98A, TYR98C, VAL118A, VAL118C, VAL299A, VAL299C, VAL315A, VAL315C, VAL47A, VAL47C, VAL83A, VAL83C, VAL97A, VAL97C
• A-D: ALA113D, ALA174A, ALA202D, ALA234A, ARG104A, ARG104D, ARG175A, ARG182A, ASN199D, ASP197D, ASP223A, ASP231A, GLN149A, GLU101D, GLU103D, GLU110A, GLU110D, GLU116D, GLU145A, GLU233A, GLY100D, GLY114D, GLY144A, ILE176A, ILE99D, LEU107A, LEU186D, LYS109A, LYS109D, LYS115D, LYS148A, LYS191A, LYS201D, LYS232A, LYS235A, PRO177A, PRO198D, PRO200D, PRO236A, SER112D, SER192A, SER224A, THR106A, THR190A, TYR146A, TYR194A, TYR98D, VAL118D, VAL143A, VAL187D
• B-C: ALA113B, ALA113C, ALA117B, ALA117C, GLU103C, GLU116B, GLU116C, GLY114B, GLY114C, LEU111B, LEU123C, LYS115B, LYS115C, PHE108C, SER112B, SER112C, SER119C, VAL118C
• B-D: ALA117B, ALA117D, ALA120B, ALA120D, ALA304B, ALA304D, ALA321B, ALA321D, ALA40B, ALA40D, ALA44B, ALA44D, ALA62B, ALA62D, ALA80B, ALA80D, ALA85B, ALA85D, ALA87B, ALA87D, ALA89B, ALA89D, ALA90B, ALA90D, ARG160B, ARG160D, ARG164B, ARG164D, ARG298B, ARG298D, ARG316B, ARG316D, ARG326B, ARG326D, ARG327B, ARG327D, ARG55B, ARG55D, ARG59B, ARG59D, ASN308B, ASP297B, ASP297D, ASP301B, ASP301D, ASP41B, ASP41D, ASP50B, ASP50D, CYS95B, CYS95D, GLN320B, GLN320D, GLN42B, GLN42D, GLN49B, GLN49D, GLN56B, GLN56D, GLN88B, GLN88D, GLN94B, GLN94D, GLU101B, GLU101D, GLU103B, GLU103D, GLU116B, GLU116D, GLU294B, GLU294D, GLU295B, GLU295D, GLU302B, GLU302D, GLU305B, GLU305D, GLU319B, GLU319D, GLU53B, GLU53D, GLU82B, GLU82D, GLY100B, GLY100D, GLY121B, GLY121D, GLY166D, GLY303B, GLY303D, GLY323B, GLY323D, GLY325B, GLY325D, HIS125B, HIS125D, HIS52B, HIS52D, HIS86B, HIS86D, ILE128B, ILE128D, ILE39B, ILE39D, ILE45B, ILE45D, ILE58B, ILE58D, ILE79B, ILE79D, ILE96B, ILE96D, ILE99B, ILE99D, LEU102B, LEU102D, LEU111D, LEU122B, LEU122D, LEU123B, LEU123D, LEU296B, LEU296D, LEU300B, LEU300D, LEU324B, LEU324D, LEU54B, LEU54D, LEU77B, LEU93B, LEU93D, LYS115D, LYS163B, LYS163D, LYS317B, LYS317D, PHE108B, PHE108D, PHE161B, PHE161D, PHE78B, PHE78D, PRO10B, PRO10D, PRO126B, PRO126D, PRO127B, PRO127D, PRO51B, PRO51D, PRO84B, PRO84D, SER112B, SER112D, SER119B, SER119D, SER312B, SER312D, SER43B, SER43D, SER81B, SER81D, THR124B, THR124D, THR46B, THR46D, TRP48B, TRP48D, TRP91B, TRP91D, TYR129B, TYR129D, TYR165B, TYR165D, TYR98B, TYR98D, VAL118B, VAL118D, VAL299B, VAL299D, VAL315B, VAL315D, VAL47B, VAL47D, VAL83B, VAL83D, VAL97B, VAL97D