3IIP

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

• Total interactions analyzed: 15
• Total true interactions: 8
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 54
  • Norm. En. per Res.: -3.0033
• Hub Node: B(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	-8.4222	-39.6138	-48.036	42	2	0	2061	0	18	20
A-D	-27.1595	-31.4372	-103.584	-162.1808	54	6	0	4998	4	30	30
A-E	0.0	-4.2676	-51.5247	-55.7923	46	4	0	2503	0	22	25
B-C	-7.9307	26.414	-115.499	-97.0158	81	5	1	4991	1	25	13
B-D	0.0	0.0	-0.2776	-0.2776	4	0	0	28	0	4	2
B-E	0.0	2.2527	-63.5411	-61.2884	44	3	0	2513	0	18	20
B-F	0.0	0.0	-22.8155	-22.8155	34	2	0	1507	0	12	7
C-F	0.0	-4.3907	-4.5225	-8.9132	12	0	0	305	0	3	4

Interface residues

• A-B: ALA105B, ALA54B, ARG16A, ARG230A, ARG27A, ASN103B, ASN148B, ASN22A, ASN25A, ASP14B, ASP233A, ASP28A, ASP31A, GLU108B, GLU19A, GLU231A, GLU236A, GLU24A, GLY145B, GLY20A, GLY30A, GLY81B, GLY82B, HIS228A, HIS84B, ILE232A, ILE52B, LEU26A, LYS13B, LYS147B, LYS58B, PHE229A, PHE23A, SER144B, SER21A, SER29A, THR104B, THR142B, THR146B, THR53B, TRP50B, TYR143B
• A-D: ALA213A, ALA213D, ALA216A, ALA216D, ARG133A, ARG133D, ARG175A, ARG175D, ARG188A, ARG188D, ASP183A, ASP183D, GLU185A, GLU185D, GLU208A, GLU208D, GLU212A, GLU212D, GLY181A, GLY181D, GLY245A, GLY245D, HIS209A, HIS209D, HIS244A, HIS244D, ILE187A, ILE187D, LEU211A, LEU211D, LEU215A, LEU215D, LEU241A, LEU241D, LYS206A, LYS206D, LYS242A, LYS242D, LYS243A, LYS243D, MET186A, MET186D, MET207A, MET207D, SER180A, SER180D, THR184A, THR184D, TYR182A, TYR182D, TYR240A, TYR240D, VAL246A, VAL246D
• A-E: ALA105A, ALA54A, ARG16E, ARG230E, ARG27E, ASN103A, ASN148A, ASN22E, ASN25E, ASP14A, ASP233E, ASP28E, ASP31E, ASP51A, GLU108A, GLU19E, GLU231E, GLU236E, GLU24E, GLU34E, GLU57A, GLY145A, GLY20E, GLY30E, GLY81A, GLY82A, HIS228E, HIS84A, ILE232E, ILE52A, LEU26E, LYS13A, LYS147A, LYS58A, PHE229E, PHE23E, SER144A, SER21E, SER29E, THR104A, THR142A, THR146A, THR53A, TRP50A, TYR143A, VAL56A
• B-C: ALA117B, ALA117C, ALA124B, ALA124C, ALA165B, ALA165C, ALA1B, ALA1C, ALA3B, ALA3C, ALA70B, ALA70C, ALA97B, ALA97C, ARG191B, ARG191C, ARG249B, ARG249C, ARG5B, ARG5C, ASN247B, ASN247C, ASP219C, ASP45B, ASP45C, ASP74B, ASP74C, ASP98B, ASP98C, GLN118B, GLN118C, GLN123B, GLN123C, GLN72B, GLU161B, GLU161C, GLU46B, GLU46C, GLU71B, GLY121B, GLY121C, GLY166B, GLY166C, GLY96B, GLY96C, ILE116B, ILE116C, ILE73B, ILE73C, ILE75B, ILE75C, LEU196B, LEU196C, LEU250C, LEU2B, LEU2C, LEU47B, LYS242B, LYS242C, LYS4C, LYS99B, LYS99C, PHE120B, PHE120C, PHE77B, PHE77C, PRO197B, PRO197C, PRO76B, PRO76C, SER122B, SER122C, THR119B, THR119C, THR194C, THR195B, THR195C, VAL248B, VAL248C, VAL69B, VAL69C
• B-D: ASP135B, LYS179D, SER180D, THR178D
• B-E: ALA105E, ALA54E, ARG16B, ARG230B, ARG27B, ASN103E, ASN148E, ASN22B, ASN25B, ASP14E, ASP233B, ASP28B, ASP31B, GLU108E, GLU231B, GLU236B, GLU24B, GLY145E, GLY20B, GLY30B, GLY81E, GLY82E, HIS228B, HIS84E, ILE232B, ILE52E, LEU176E, LEU26B, LYS132E, LYS13E, LYS147E, LYS58E, PHE227B, PHE229B, PHE23B, SER144E, SER21B, SER29B, THR104E, THR142E, THR146E, THR53E, TRP50E, TYR143E
• B-F: ALA54F, ARG163B, ASN148F, ASP155B, GLN115B, GLN118B, GLU108B, GLU108F, GLU159B, GLY145F, GLY82F, HIS84F, ILE151B, ILE52F, LEU112B, LEU152B, LYS13F, LYS147F, LYS162B, LYS58F, PHE141F, PHE86B, PRO110B, SER111B, SER144F, THR104F, THR114B, THR119B, THR142F, THR146F, THR53F, TRP156B, TYR143F, VAL107B
• C-F: ARG163C, ASN109F, GLU108F, GLU161C, ILE151F, LYS147F, LYS162C, PRO110F, THR149F, TYR143F, VAL107F, VAL158C