3IIO

evolutionary optimization of computationally designed enzymes: kemp eliminases of the ke07 series

• Total interactions analyzed: 15
• Total true interactions: 6
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 56
  • Norm. En. per Res.: -2.9603
• 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	0.0	-8.3921	-85.1581	-93.5502	75	3	4	3819	2	24	13
A-C	0.0	-10.6079	-149.091	-159.6989	84	5	4	6053	0	33	41
A-E	0.0	0.0	-0.2034	-0.2034	12	0	0	63	0	2	5
C-D	-21.3795	-32.0067	-112.393	-165.7792	56	8	0	5204	8	32	32
C-E	0.0	6.7203	-4.9218	1.7985	22	0	0	541	0	6	6
E-F	-5.1017	1.8553	-71.9748	-75.2212	66	2	0	2875	1	26	13

Interface residues

• A-B: ALA117A, ALA117B, ALA124A, ALA124B, ALA1B, ALA3A, ALA3B, ALA70A, ALA97A, ARG191A, ARG191B, ARG249A, ARG249B, ARG5A, ARG5B, ASN247A, ASN247B, ASP219B, ASP45A, ASP74A, ASP74B, ASP98A, ASP98B, GLN118A, GLN118B, GLN123A, GLN123B, GLN72A, GLU161A, GLU161B, GLU167B, GLU46A, GLU71A, GLY121A, GLY121B, GLY166A, GLY166B, GLY96A, ILE116A, ILE116B, ILE73A, ILE73B, ILE75A, ILE75B, LEU196A, LEU196B, LEU250A, LEU250B, LEU2B, LEU47A, LYS242A, LYS242B, LYS99A, LYS99B, PHE120A, PHE120B, PHE77A, PRO197A, PRO197B, PRO76A, PRO76B, SER122A, SER122B, THR119A, THR119B, THR194A, THR194B, THR195A, THR195B, THR78A, VAL246A, VAL246B, VAL248A, VAL248B, VAL69A
• A-C: ALA105A, ALA105C, ALA54A, ALA54C, ARG133A, ARG133C, ARG175A, ARG175C, ARG202A, ARG202C, ARG59A, ARG59C, ASN103C, ASN109A, ASN109C, ASN148A, ASN148C, ASP174A, ASP174C, ASP51A, ASP51C, ASP85A, ASP85C, GLU108A, GLU108C, GLU146A, GLU146C, GLU57A, GLU57C, GLU87A, GLU87C, GLY145A, GLY145C, GLY81A, GLY81C, GLY82A, GLY82C, HIS84A, HIS84C, ILE173A, ILE173C, ILE52A, ILE52C, ILE83A, ILE83C, LEU112A, LEU112C, LEU176A, LEU176C, LYS132A, LYS132C, LYS147A, LYS147C, LYS58A, LYS58C, LYS60A, MET62A, MET62C, PHE141A, PHE141C, PHE86C, SER144A, SER144C, SER172A, SER55A, SER55C, THR104A, THR104C, THR142A, THR142C, THR149A, THR149C, THR178A, THR53A, THR53C, THR88A, THR88C, TRP50A, TRP50C, TYR143A, TYR143C, VAL134A, VAL56A, VAL56C
• A-E: ARG163A, ASN109A, GLN118A, GLU108A, GLU146E, GLY177E, LEU176E, LYS162A, LYS19E, PRO110A, SER111A, THR178E
• C-D: ALA213C, ALA213D, ALA216C, ALA216D, ARG133C, ARG133D, ARG175C, ARG175D, ARG188C, ARG188D, ASP183C, ASP183D, GLU185C, GLU185D, GLU208C, GLU208D, GLU212C, GLU212D, GLY181C, GLY181D, GLY245C, GLY245D, HIS209C, HIS209D, HIS244C, HIS244D, ILE187C, ILE187D, LEU211C, LEU211D, LEU215C, LEU215D, LEU241C, LEU241D, LYS206C, LYS206D, LYS242C, LYS242D, LYS243C, LYS243D, MET186C, MET186D, MET207C, MET207D, PHE214C, PHE214D, SER180C, SER180D, THR184C, THR184D, TYR182C, TYR182D, TYR240C, TYR240D, VAL246C, VAL246D
• C-E: ARG163C, ASN109C, ASN148E, GLN115C, GLU108C, GLU108E, GLU159C, GLY150E, ILE151C, ILE151E, LYS147E, LYS162C, MET139E, PRO110C, PRO110E, SER111C, THR114C, THR149E, TRP156C, TYR143E, VAL107C, VAL107E
• E-F: ALA117E, ALA117F, ALA124E, ALA124F, ALA165E, ALA165F, ALA3E, ALA3F, ARG191E, ARG191F, ARG249E, ARG249F, ARG5E, ASN247E, ASN247F, ASP219E, ASP45E, ASP45F, ASP74E, ASP74F, ASP98E, ASP98F, GLN118E, GLN118F, GLN123E, GLN123F, GLU161E, GLU161F, GLU167E, GLU167F, GLY121E, GLY121F, GLY164E, GLY164F, GLY166E, GLY166F, ILE116E, ILE116F, ILE73E, ILE73F, ILE75E, ILE75F, LEU196E, LEU196F, LEU250E, LEU250F, LYS242E, LYS242F, PHE120E, PHE120F, PRO197E, PRO197F, PRO76E, PRO76F, SER122E, SER122F, THR119E, THR119F, THR194E, THR194F, THR195E, THR195F, VAL246E, VAL246F, VAL248E, VAL248F