3HI4

switching catalysis from hydrolysis to perhydrolysis in p. fluorescens esterase

• Total interactions analyzed: 15
• Total true interactions: 7
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 88
  • Norm. En. per Res.: -3.4751
• Hub Node: A(2)

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	-48.1805	-27.6318	-221.897	-297.7093	86	7	3	8257	2	22	19
A-C	-32.2935	-31.4792	-223.342	-287.1146	87	7	3	8336	2	23	19
B-C	-49.4095	-30.6493	-225.753	-305.8118	88	7	3	8374	2	23	19
B-D	-20.0466	-0.2106	-95.6714	-115.9287	44	4	0	3969	2	15	20
D-E	-35.1749	-29.4459	-226.287	-290.9078	89	7	3	8360	2	23	19
D-F	-46.1318	-29.3656	-222.303	-297.8004	89	9	3	8308	2	23	19
E-F	-34.2716	-29.9591	-221.288	-285.5186	86	7	3	8351	2	22	19

Interface residues

• A-B: ALA152A, ALA183A, ALA186A, ALA190A, ALA258B, ALA32B, ARG151A, ARG45B, ARG48B, ARG59A, ARG59B, ASN262B, ASN67A, ASP150A, ASP157A, ASP15B, ASP193A, ASP33B, ASP61A, GLN10A, GLN153A, GLN173B, GLN176B, GLN178B, GLN181A, GLN181B, GLN259B, GLN38B, GLN62A, GLU146A, GLU36B, GLU40B, GLY174B, GLY17B, GLY46B, GLY56A, GLY58A, GLY8A, ILE155A, ILE182A, ILE182B, LEU147A, LEU148A, LEU180A, LEU180B, LEU184A, LEU185A, LEU185B, LEU188A, LEU42B, LYS144A, LYS149A, LYS14B, LYS189A, MET39B, PHE13B, PHE154A, PRO63A, SER156A, SER172B, SER187A, SER18B, SER1B, SER43B, SER44B, SER60A, THR145A, THR177A, THR177B, THR179B, THR191A, THR2B, THR49B, THR65A, THR9A, TRP16B, TRP35B, TRP64A, TYR12B, TYR37B, TYR41B, TYR47B, VAL171B, VAL175B, VAL192A, VAL255B
• A-C: ALA152C, ALA183C, ALA186C, ALA190C, ALA258A, ALA32A, ARG151C, ARG45A, ARG48A, ARG59A, ARG59C, ASN262A, ASN67C, ASP150C, ASP157C, ASP15A, ASP193C, ASP33A, ASP61C, GLN10C, GLN153C, GLN173A, GLN176A, GLN178A, GLN181A, GLN181C, GLN259A, GLN38A, GLN62C, GLU146C, GLU36A, GLU40A, GLY174A, GLY17A, GLY46A, GLY56C, GLY58C, GLY8C, ILE155C, ILE182A, ILE182C, LEU147C, LEU148C, LEU180A, LEU180C, LEU184A, LEU184C, LEU185A, LEU185C, LEU188C, LEU42A, LYS144C, LYS149C, LYS14A, LYS189C, MET39A, PHE13A, PHE154C, PRO63C, SER156C, SER172A, SER187C, SER18A, SER1A, SER43A, SER44A, SER60C, THR145C, THR177A, THR177C, THR179A, THR191C, THR2A, THR49A, THR65C, THR9C, TRP16A, TRP35A, TRP64C, TYR12A, TYR37A, TYR41A, TYR47A, VAL171A, VAL175A, VAL192C, VAL255A
• B-C: ALA152B, ALA183B, ALA186B, ALA190B, ALA258C, ALA32C, ARG151B, ARG45C, ARG48C, ARG59B, ARG59C, ASN262C, ASP150B, ASP157B, ASP15C, ASP193B, ASP33C, ASP61B, GLN10B, GLN10C, GLN153B, GLN173B, GLN173C, GLN176C, GLN178B, GLN178C, GLN181B, GLN181C, GLN259C, GLN38C, GLN62B, GLU146B, GLU36C, GLU40C, GLY174C, GLY17C, GLY46C, GLY56B, GLY58B, GLY8B, ILE155B, ILE182B, ILE182C, LEU147B, LEU148B, LEU180B, LEU180C, LEU184B, LEU185B, LEU185C, LEU188B, LEU42C, LYS144B, LYS149B, LYS14C, LYS189B, MET39C, PHE13C, PHE154B, PRO63B, SER156B, SER172C, SER187B, SER18C, SER1C, SER43C, SER44C, SER60B, THR145B, THR177B, THR177C, THR179C, THR191B, THR2C, THR49C, THR65B, THR9B, TRP16C, TRP35C, TRP64B, TYR12C, TYR37C, TYR41C, TYR47C, VAL171C, VAL175C, VAL192B, VAL255C
• B-D: ALA234B, ALA234D, ALA235B, ALA235D, ARG204B, ARG204D, ASP130B, ASP130D, ASP202B, ASP202D, GLN133B, GLN133D, GLU228B, GLU228D, GLU236B, GLU236D, GLY134B, GLY134D, ILE238B, ILE238D, LEU124B, LEU124D, LEU237B, LEU237D, LYS128B, LYS128D, LYS232B, LYS232D, MET207B, MET207D, PRO123B, PRO123D, PRO129B, PRO129D, PRO132B, PRO132D, PRO205B, PRO205D, THR229B, THR229D, TYR131B, TYR131D, VAL233B, VAL233D
• D-E: ALA152E, ALA183E, ALA186E, ALA190E, ALA258D, ALA32D, ARG151E, ARG45D, ARG48D, ARG59D, ARG59E, ASN262D, ASN67E, ASP150E, ASP157E, ASP15D, ASP193E, ASP33D, ASP61E, GLN10D, GLN10E, GLN153E, GLN173D, GLN173E, GLN176D, GLN178D, GLN178E, GLN181D, GLN181E, GLN259D, GLN38D, GLN62E, GLU146E, GLU36D, GLU40D, GLY174D, GLY17D, GLY46D, GLY56E, GLY58E, GLY8E, ILE155E, ILE182D, ILE182E, LEU147E, LEU148E, LEU180D, LEU180E, LEU184E, LEU185D, LEU185E, LEU188E, LEU42D, LYS144E, LYS149E, LYS14D, LYS189E, MET39D, PHE13D, PHE154E, PRO63E, SER156E, SER172D, SER187E, SER18D, SER1D, SER43D, SER44D, SER60E, THR145E, THR177D, THR177E, THR179D, THR191E, THR2D, THR49D, THR65E, THR9E, TRP16D, TRP35D, TRP64E, TYR12D, TYR37D, TYR41D, TYR47D, VAL171D, VAL175D, VAL192E, VAL255D
• D-F: ALA152D, ALA183D, ALA186D, ALA190D, ALA258F, ALA32F, ARG151D, ARG45F, ARG48F, ARG59D, ARG59F, ASN262F, ASN67D, ASP150D, ASP157D, ASP15F, ASP193D, ASP33F, ASP61D, GLN10D, GLN10F, GLN153D, GLN173D, GLN173F, GLN176F, GLN178D, GLN178F, GLN181D, GLN181F, GLN259F, GLN38F, GLN62D, GLU146D, GLU36F, GLU40F, GLY174F, GLY17F, GLY46F, GLY56D, GLY58D, GLY8D, ILE155D, ILE182D, ILE182F, LEU147D, LEU148D, LEU180D, LEU180F, LEU184D, LEU185D, LEU185F, LEU188D, LEU42F, LYS144D, LYS149D, LYS14F, LYS189D, MET39F, PHE13F, PHE154D, PRO63D, SER156D, SER172F, SER187D, SER18F, SER1F, SER43F, SER44F, SER60D, THR145D, THR177D, THR177F, THR179F, THR191D, THR2F, THR49F, THR65D, THR9D, TRP16F, TRP35F, TRP64D, TYR12F, TYR37F, TYR41F, TYR47F, VAL171F, VAL175F, VAL192D, VAL255F
• E-F: ALA152F, ALA183F, ALA186F, ALA190F, ALA258E, ALA32E, ARG151F, ARG45E, ARG48E, ARG59E, ARG59F, ASN262E, ASN67F, ASP150F, ASP157F, ASP15E, ASP193F, ASP33E, ASP61F, GLN10E, GLN10F, GLN153F, GLN173E, GLN176E, GLN178E, GLN181E, GLN181F, GLN259E, GLN38E, GLN62F, GLU146F, GLU36E, GLU40E, GLY174E, GLY17E, GLY46E, GLY56F, GLY58F, ILE155F, ILE182E, ILE182F, LEU147F, LEU148F, LEU180E, LEU180F, LEU184F, LEU185E, LEU185F, LEU188F, LEU42E, LYS144F, LYS149F, LYS14E, LYS189F, MET39E, PHE13E, PHE154F, PRO63F, SER156F, SER172E, SER187F, SER18E, SER1E, SER43E, SER44E, SER60F, THR145F, THR177E, THR177F, THR179E, THR191F, THR2E, THR49E, THR65F, THR9F, TRP16E, TRP35E, TRP64F, TYR12E, TYR37E, TYR41E, TYR47E, VAL171E, VAL175E, VAL192F, VAL255E