3KVV

trapping of an oxocarbenium ion intermediate in up crystals

• Total interactions analyzed: 15
• Total true interactions: 12
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 188
  • Norm. En. per Res.: -3.2824
• Hub Node: A(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	-60.7525	27.4886	-583.818	-617.0819	188	16	10	21799	0	63	55
A-C	-19.9432	0.8108	-304.147	-323.2793	115	2	13	12022	0	14	16
A-D	-16.5527	-14.1466	-39.2203	-69.9196	26	1	0	1417	0	9	10
A-F	-19.3924	-16.4631	-40.4003	-76.2558	26	1	0	1468	0	10	10
B-C	-26.9483	-8.5781	-43.2815	-78.8079	26	2	0	1537	0	10	10
B-E	-20.6943	-12.8312	-41.0367	-74.5621	26	1	0	1485	0	10	10
B-F	-20.5834	0.8388	-305.04	-324.7845	114	3	14	12007	0	14	17
C-D	-59.6689	33.1302	-568.682	-595.2206	184	15	10	21378	0	61	50
C-E	-18.0626	-14.445	-37.4897	-69.9973	26	1	0	1439	0	10	10
D-E	-19.8668	0.8281	-305.985	-325.0236	116	3	13	12139	0	14	17
D-F	-21.3484	-11.6291	-41.0238	-74.0013	26	2	0	1474	0	10	10
E-F	-63.7523	25.8623	-563.608	-601.498	188	13	10	21285	0	61	53

Interface residues

• A-B: ALA119A, ALA119B, ALA124A, ALA124B, ALA207A, ALA207B, ALA77A, ALA77B, ALA82A, ALA82B, ARG115A, ARG115B, ARG168A, ARG168B, ARG175A, ARG175B, ARG178A, ARG178B, ARG30A, ARG30B, ARG48A, ARG48B, ARG87A, ARG87B, ARG91A, ARG91B, ASP117A, ASP117B, ASP160A, ASP160B, ASP170A, ASP170B, ASP27A, ASP27B, ASP29A, ASP29B, ASP5A, CYS206A, CYS206B, GLN166A, GLN166B, GLN209A, GLN209B, GLN83A, GLN83B, GLU127B, GLU167A, GLU167B, GLU198A, GLU198B, GLU238A, GLU238B, GLU49A, GLU49B, GLU79A, GLU79B, GLU80A, GLU80B, GLY118A, GLY118B, GLY165A, GLY165B, GLY174A, GLY174B, GLY210A, GLY210B, GLY26A, GLY26B, GLY68A, GLY68B, GLY70A, GLY70B, GLY71A, GLY71B, GLY85A, GLY85B, GLY93A, GLY93B, HIS122A, HIS122B, HIS179A, HIS179B, HIS47A, HIS47B, HIS8A, HIS8B, ILE220A, ILE220B, ILE69A, ILE69B, ILE76A, ILE76B, ILE86A, ILE86B, LEU116A, LEU116B, LEU121A, LEU121B, LEU126A, LEU126B, LEU211A, LEU211B, LEU81A, LEU81B, LEU84A, LEU84B, LEU9A, LEU9B, LYS13B, MET197A, MET197B, MET205A, MET205B, MET234A, MET234B, PHE123A, PHE123B, PHE128A, PHE128B, PHE162A, PHE162B, PHE180A, PHE180B, PHE50A, PHE50B, PHE7A, PHE7B, PHE89A, PHE89B, PRO125A, PRO125B, PRO164A, PRO164B, PRO25A, PRO25B, PRO28A, PRO28B, PRO72A, PRO72B, SER120A, SER120B, SER158A, SER158B, SER159A, SER159B, SER173A, SER173B, SER208A, SER208B, SER46A, SER46B, SER66A, SER66B, SER73A, SER73B, SER75A, SER75B, THR161A, THR161B, THR171A, THR171B, THR201A, THR201B, THR67A, THR67B, THR74A, THR74B, THR94A, THR94B, THR95B, TYR163A, TYR163B, TYR169A, TYR169B, TYR172A, TYR172B, TYR195A, TYR195B, VAL176A, VAL176B, VAL177A, VAL177B, VAL221A, VAL221B, VAL6A, VAL6B, VAL78A, VAL78B
• A-C: ALA112A, ALA112C, ALA124A, ALA124C, ALA130A, ALA130C, ALA132A, ALA132C, ALA139A, ALA139C, ALA157A, ALA157C, ALA189A, ALA189C, ALA200A, ALA200C, ALA207A, ALA207C, ARG115A, ARG115C, ASP117A, ASP117C, ASP133A, ASP133C, CYS136A, CYS136C, CYS206A, CYS206C, GLN188A, GLN209A, GLN209C, GLU127A, GLU127C, GLU135A, GLU135C, GLU142A, GLU142C, GLU186A, GLU186C, GLY154A, GLY154C, GLY191A, GLY191C, GLY210A, GLY210C, HIS122A, HIS122C, HIS179A, HIS179C, LEU116A, LEU116C, LEU121A, LEU121C, LEU126A, LEU126C, LEU140A, LEU140C, LEU203A, LEU203C, LYS145A, LYS145C, MET190A, MET190C, MET193A, MET193C, PHE123A, PHE123C, PHE128A, PHE128C, PHE134A, PHE134C, PHE180A, PHE180C, PRO125A, PRO125C, PRO129A, PRO129C, SER113A, SER113C, SER120A, SER120C, SER158A, SER158C, SER183A, SER183C, SER208A, SER208C, THR110A, THR110C, THR111A, THR111C, THR137A, THR137C, THR138A, THR138C, THR156A, THR156C, THR204A, THR204C, TRP187A, TRP187C, VAL109A, VAL109C, VAL114A, VAL114C, VAL131A, VAL131C, VAL141A, VAL141C, VAL153A, VAL153C, VAL155A, VAL155C, VAL192A, VAL192C
• A-D: ALA189A, ARG175D, ARG178A, ARG178D, GLN188A, GLU167A, GLU185A, GLU186A, GLY182A, GLY191A, HIS179A, HIS179D, LYS181A, LYS181D, MET184A, MET190A, PHE180A, PHE180D, SER173D, SER183A, TRP187A, VAL176A, VAL176D, VAL177A, VAL177D, VAL192A
• A-F: ALA189F, ARG175A, ARG178A, ARG178F, GLN188F, GLU167F, GLU185F, GLU186F, GLY182F, GLY191F, HIS179A, HIS179F, LYS181A, LYS181F, MET184F, MET190F, PHE180A, PHE180F, SER173A, SER183F, TRP187F, VAL176A, VAL176F, VAL177A, VAL177F, VAL192F
• B-C: ALA189C, ARG175B, ARG178B, ARG178C, GLN188C, GLU167C, GLU185C, GLU186C, GLY182C, GLY191C, HIS179B, HIS179C, LYS181B, LYS181C, MET184C, MET190C, PHE180B, PHE180C, SER173B, SER183C, TRP187C, VAL176B, VAL176C, VAL177B, VAL177C, VAL192C
• B-E: ALA189B, ARG175E, ARG178B, ARG178E, GLN188B, GLU167B, GLU185B, GLU186B, GLY182B, GLY191B, HIS179B, HIS179E, LYS181B, LYS181E, MET184B, MET190B, PHE180B, PHE180E, SER173E, SER183B, TRP187B, VAL176B, VAL176E, VAL177B, VAL177E, VAL192B
• B-F: ALA112B, ALA112F, ALA124B, ALA124F, ALA130B, ALA130F, ALA132B, ALA132F, ALA139B, ALA139F, ALA157B, ALA157F, ALA189B, ALA189F, ALA200B, ALA200F, ALA207B, ALA207F, ARG115B, ARG115F, ASP117B, ASP117F, ASP133B, ASP133F, CYS136B, CYS136F, CYS206B, CYS206F, GLN188B, GLN188F, GLN209B, GLN209F, GLU127B, GLU127F, GLU135B, GLU135F, GLU142B, GLU142F, GLU186B, GLU186F, GLY154B, GLY154F, GLY191B, GLY191F, GLY210B, GLY210F, HIS122B, HIS122F, HIS179B, HIS179F, LEU116B, LEU116F, LEU121B, LEU121F, LEU126B, LEU126F, LEU140B, LEU140F, LEU203B, LEU203F, MET190B, MET190F, MET193B, MET193F, MET205F, PHE123B, PHE123F, PHE128B, PHE128F, PHE134B, PHE134F, PHE180B, PHE180F, PRO125B, PRO125F, PRO129B, PRO129F, SER113B, SER113F, SER120B, SER158B, SER158F, SER183B, SER183F, SER208B, SER208F, THR110B, THR110F, THR111B, THR111F, THR137B, THR137F, THR138B, THR138F, THR156B, THR156F, THR204B, THR204F, TRP187B, TRP187F, VAL109B, VAL109F, VAL114B, VAL114F, VAL131B, VAL131F, VAL141B, VAL141F, VAL153B, VAL153F, VAL155B, VAL155F, VAL192B, VAL192F
• C-D: ALA119C, ALA119D, ALA124C, ALA124D, ALA207C, ALA207D, ALA77C, ALA77D, ALA82C, ALA82D, ARG115C, ARG115D, ARG168C, ARG168D, ARG175C, ARG175D, ARG178C, ARG178D, ARG30C, ARG30D, ARG48C, ARG48D, ARG87C, ARG87D, ARG91C, ARG91D, ASP117C, ASP117D, ASP160C, ASP160D, ASP170C, ASP170D, ASP27C, ASP27D, ASP29C, ASP29D, ASP5D, CYS206C, CYS206D, GLN166C, GLN166D, GLN209C, GLN209D, GLN83C, GLN83D, GLU167C, GLU167D, GLU198C, GLU198D, GLU238C, GLU238D, GLU49C, GLU49D, GLU79C, GLU79D, GLU80C, GLU80D, GLY118C, GLY118D, GLY165C, GLY165D, GLY174C, GLY174D, GLY210C, GLY210D, GLY26C, GLY26D, GLY68C, GLY68D, GLY70C, GLY70D, GLY71C, GLY71D, GLY85C, GLY85D, GLY93C, GLY93D, HIS122C, HIS122D, HIS179C, HIS179D, HIS47C, HIS47D, HIS8C, HIS8D, ILE220C, ILE220D, ILE69C, ILE69D, ILE76C, ILE76D, ILE86C, ILE86D, LEU116C, LEU116D, LEU121C, LEU121D, LEU126C, LEU126D, LEU211C, LEU211D, LEU81C, LEU81D, LEU84C, LEU84D, LEU9C, LEU9D, MET197C, MET197D, MET205C, MET205D, PHE123C, PHE123D, PHE128C, PHE128D, PHE162C, PHE162D, PHE180C, PHE180D, PHE50C, PHE50D, PHE7C, PHE7D, PHE89C, PHE89D, PRO125C, PRO125D, PRO164C, PRO164D, PRO25C, PRO25D, PRO28C, PRO28D, PRO72C, PRO72D, SER120C, SER120D, SER158C, SER158D, SER159C, SER159D, SER173C, SER173D, SER208C, SER208D, SER46C, SER46D, SER66C, SER66D, SER73C, SER73D, SER75C, SER75D, THR161C, THR161D, THR171C, THR171D, THR201C, THR201D, THR67C, THR67D, THR74C, THR74D, THR94C, THR94D, THR95C, TYR163C, TYR163D, TYR169C, TYR169D, TYR172C, TYR172D, TYR195C, TYR195D, VAL176C, VAL176D, VAL177C, VAL177D, VAL221C, VAL221D, VAL6C, VAL6D, VAL78C, VAL78D
• C-E: ALA189E, ARG175C, ARG178C, ARG178E, GLN188E, GLU167E, GLU185E, GLU186E, GLY182E, GLY191E, HIS179C, HIS179E, LYS181C, LYS181E, MET184E, MET190E, PHE180C, PHE180E, SER173C, SER183E, TRP187E, VAL176C, VAL176E, VAL177C, VAL177E, VAL192E
• D-E: ALA112D, ALA112E, ALA124D, ALA124E, ALA130D, ALA130E, ALA132D, ALA132E, ALA139D, ALA139E, ALA157D, ALA157E, ALA189D, ALA189E, ALA200D, ALA200E, ALA207D, ALA207E, ARG115D, ARG115E, ASP117D, ASP117E, ASP133D, ASP133E, CYS136D, CYS136E, CYS206D, CYS206E, GLN188D, GLN188E, GLN209D, GLN209E, GLU127D, GLU127E, GLU135D, GLU135E, GLU142D, GLU142E, GLU186D, GLU186E, GLY154D, GLY154E, GLY191D, GLY191E, GLY210D, GLY210E, HIS122D, HIS122E, HIS179D, HIS179E, LEU116D, LEU116E, LEU121D, LEU121E, LEU126D, LEU126E, LEU140D, LEU140E, LEU203D, LEU203E, LEU211E, MET190D, MET190E, MET193D, MET193E, MET205E, PHE123D, PHE123E, PHE128D, PHE128E, PHE134D, PHE134E, PHE180D, PHE180E, PRO125D, PRO125E, PRO129D, PRO129E, SER113D, SER113E, SER120D, SER120E, SER158D, SER158E, SER183D, SER183E, SER208D, SER208E, THR110D, THR110E, THR111D, THR111E, THR137D, THR137E, THR138D, THR138E, THR156D, THR156E, THR204D, THR204E, TRP187D, TRP187E, VAL109D, VAL109E, VAL114D, VAL114E, VAL131D, VAL131E, VAL141D, VAL141E, VAL153D, VAL153E, VAL155D, VAL155E, VAL192D, VAL192E
• D-F: ALA189D, ARG175F, ARG178D, ARG178F, GLN188D, GLU167D, GLU185D, GLU186D, GLY182D, GLY191D, HIS179D, HIS179F, LYS181D, LYS181F, MET184D, MET190D, PHE180D, PHE180F, SER173F, SER183D, TRP187D, VAL176D, VAL176F, VAL177D, VAL177F, VAL192D
• E-F: ALA119E, ALA119F, ALA124E, ALA124F, ALA207E, ALA207F, ALA231E, ALA77E, ALA77F, ALA82E, ALA82F, ARG115E, ARG115F, ARG168E, ARG168F, ARG175E, ARG175F, ARG178E, ARG178F, ARG30E, ARG30F, ARG48E, ARG48F, ARG87E, ARG87F, ARG91E, ARG91F, ASP117E, ASP117F, ASP160E, ASP160F, ASP170E, ASP170F, ASP27E, ASP27F, ASP29E, ASP29F, ASP5F, CYS206E, CYS206F, GLN166E, GLN166F, GLN209E, GLN209F, GLN83E, GLN83F, GLU127E, GLU127F, GLU167E, GLU167F, GLU198E, GLU198F, GLU238E, GLU238F, GLU49E, GLU49F, GLU79E, GLU79F, GLU80E, GLU80F, GLY118E, GLY118F, GLY165E, GLY165F, GLY174E, GLY174F, GLY210E, GLY210F, GLY26E, GLY26F, GLY68E, GLY68F, GLY70E, GLY70F, GLY71E, GLY71F, GLY85E, GLY85F, GLY93E, GLY93F, HIS122E, HIS122F, HIS179E, HIS179F, HIS47E, HIS47F, HIS8E, HIS8F, ILE220E, ILE220F, ILE69E, ILE69F, ILE76E, ILE76F, ILE86E, ILE86F, LEU116E, LEU116F, LEU121E, LEU121F, LEU126E, LEU126F, LEU211E, LEU211F, LEU81E, LEU81F, LEU84E, LEU84F, LEU9E, LEU9F, MET197E, MET197F, MET205E, MET205F, MET234E, PHE123E, PHE123F, PHE128E, PHE128F, PHE162E, PHE162F, PHE180E, PHE180F, PHE50E, PHE50F, PHE7E, PHE7F, PHE89E, PHE89F, PRO125E, PRO125F, PRO164E, PRO164F, PRO25E, PRO25F, PRO28E, PRO28F, PRO72E, PRO72F, SER120E, SER120F, SER158E, SER158F, SER159E, SER159F, SER173E, SER173F, SER208E, SER208F, SER46E, SER46F, SER66E, SER66F, SER73E, SER73F, SER75E, SER75F, THR161E, THR161F, THR171E, THR171F, THR201E, THR201F, THR204F, THR67E, THR67F, THR74E, THR74F, THR94E, THR94F, TYR163E, TYR163F, TYR169E, TYR169F, TYR172E, TYR172F, TYR195E, TYR195F, VAL176E, VAL176F, VAL177E, VAL177F, VAL221E, VAL221F, VAL6E, VAL6F, VAL78E, VAL78F