2CFD

agao in complex with wc4l3 (ru-wire inhibitor, 4-carbon linker, lambda enantiomer, data set 3)

• Total interactions analyzed: 1
• Total true interactions: 1
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 548
  • Norm. En. per Res.: -4.7083
• Hub Node: A(1)

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	-398.0402	-247.2083	-1934.89	-2580.1385	548	64	31	73838	29	198	167

Interface residues

• A-B: ALA135A, ALA135B, ALA139A, ALA139B, ALA157A, ALA157B, ALA167A, ALA167B, ALA169A, ALA169B, ALA353A, ALA353B, ALA402A, ALA402B, ALA423A, ALA423B, ALA428A, ALA428B, ALA469A, ALA469B, ALA487A, ALA487B, ALA489A, ALA489B, ALA516A, ALA516B, ALA524A, ALA524B, ALA531A, ALA531B, ALA627A, ALA627B, ARG133A, ARG133B, ARG154A, ARG154B, ARG188A, ARG188B, ARG214A, ARG214B, ARG263A, ARG263B, ARG269A, ARG269B, ARG291A, ARG291B, ARG366A, ARG366B, ARG367A, ARG367B, ARG369A, ARG369B, ARG370A, ARG370B, ARG457A, ARG457B, ARG466A, ARG466B, ARG472A, ARG472B, ARG474A, ARG474B, ARG485B, ARG490A, ARG490B, ARG493A, ARG493B, ARG505A, ARG505B, ARG532A, ARG532B, ARG595A, ARG595B, ARG612A, ARG612B, ARG619A, ARG619B, ASN203A, ASN203B, ASN295A, ASN295B, ASN309A, ASN309B, ASN363A, ASN363B, ASN368A, ASN368B, ASN381A, ASN381B, ASN418A, ASN418B, ASN464A, ASN464B, ASN468A, ASN468B, ASN504A, ASN504B, ASN507A, ASN507B, ASN518A, ASN518B, ASP165A, ASP165B, ASP206A, ASP206B, ASP264A, ASP264B, ASP286A, ASP286B, ASP316A, ASP316B, ASP320A, ASP320B, ASP348A, ASP348B, ASP357A, ASP357B, ASP383A, ASP383B, ASP393A, ASP393B, ASP417A, ASP417B, ASP454A, ASP454B, ASP488A, ASP488B, ASP525A, ASP525B, ASP540A, ASP540B, ASP598A, ASP598B, ASP605A, ASP605B, ASP618A, ASP618B, ASP624A, ASP624B, CYS315A, CYS315B, CYS317A, CYS317B, CYS343B, GLN160A, GLN160B, GLN217A, GLN217B, GLN224A, GLN224B, GLN294A, GLN294B, GLN421A, GLN421B, GLN432A, GLN432B, GLN458A, GLN458B, GLN519A, GLN519B, GLU102A, GLU102B, GLU106A, GLU106B, GLU109A, GLU109B, GLU143A, GLU143B, GLU147A, GLU147B, GLU164A, GLU164B, GLU200A, GLU200B, GLU208A, GLU226A, GLU226B, GLU239A, GLU239B, GLU241A, GLU241B, GLU312A, GLU312B, GLU346A, GLU346B, GLU347A, GLU347B, GLU399A, GLU399B, GLU453A, GLU453B, GLU465A, GLU465B, GLU486A, GLU486B, GLU508A, GLU508B, GLU597A, GLU597B, GLU614A, GLU614B, GLY202A, GLY202B, GLY211A, GLY211B, GLY227A, GLY227B, GLY265A, GLY265B, GLY285A, GLY285B, GLY314A, GLY314B, GLY319A, GLY319B, GLY350A, GLY350B, GLY361A, GLY361B, GLY380A, GLY380B, GLY385A, GLY385B, GLY394A, GLY394B, GLY404A, GLY404B, GLY415A, GLY415B, GLY425A, GLY425B, GLY427A, GLY427B, GLY461A, GLY461B, GLY463A, GLY463B, GLY467A, GLY467B, GLY492A, GLY492B, GLY511A, GLY511B, GLY527A, GLY527B, GLY615A, GLY615B, HIS170A, HIS170B, HIS201A, HIS201B, HIS345A, HIS345B, HIS355A, HIS355B, HIS431A, HIS431B, HIS433A, HIS433B, HIS515A, HIS515B, HIS517A, HIS517B, HIS592A, HIS592B, ILE190A, ILE190B, ILE220A, ILE220B, ILE222A, ILE222B, ILE290A, ILE290B, ILE321A, ILE321B, ILE351A, ILE351B, ILE362A, ILE362B, ILE379A, ILE379B, ILE419A, ILE419B, ILE434A, ILE434B, ILE496A, ILE496B, ILE530A, ILE530B, ILE601A, ILE601B, LEU137A, LEU137B, LEU156A, LEU156B, LEU209A, LEU209B, LEU213A, LEU213B, LEU311A, LEU311B, LEU313A, LEU313B, LEU318A, LEU318B, LEU352A, LEU352B, LEU358A, LEU358B, LEU392A, LEU392B, LEU422A, LEU422B, LEU426A, LEU426B, LEU506A, LEU506B, LEU522A, LEU522B, LEU523A, LEU523B, LEU590A, LEU590B, LEU611A, LEU611B, LEU623A, LEU623B, LYS218A, LYS218B, LYS242A, LYS242B, LYS354A, LYS354B, LYS401A, LYS401B, LYS473A, LYS473B, LYS513A, LYS513B, LYS539A, LYS539B, LYS610A, LYS610B, MET460A, MET460B, MET602A, MET602B, PHE105A, PHE105B, PHE142A, PHE142B, PHE158A, PHE158B, PHE162A, PHE162B, PHE230A, PHE230B, PHE262A, PHE262B, PHE375A, PHE375B, PHE376A, PHE376B, PHE407A, PHE407B, PHE411A, PHE411B, PHE430A, PHE430B, PHE470A, PHE470B, PHE593A, PHE593B, PHE616A, PHE616B, PHE617A, PHE617B, PRO136A, PRO136B, PRO163A, PRO163B, PRO171A, PRO171B, PRO207A, PRO207B, PRO212A, PRO212B, PRO219A, PRO219B, PRO225A, PRO225B, PRO228A, PRO228B, PRO283A, PRO283B, PRO287A, PRO287B, PRO289A, PRO289B, PRO424A, PRO424B, PRO429A, PRO429B, PRO462A, PRO462B, PRO520A, PRO520B, PRO526A, PRO526B, PRO594A, PRO594B, PRO600A, PRO600B, PRO603A, PRO603B, PRO613A, PRO613B, PRO621A, PRO621B, PRO626A, PRO626B, SER166A, SER166B, SER221A, SER221B, SER229A, SER229B, SER288A, SER288B, SER292A, SER292B, SER310A, SER310B, SER356A, SER356B, SER360A, SER360B, SER374B, SER416A, SER416B, SER420A, SER420B, SER471A, SER471B, SER528A, SER528B, SER529A, SER529B, SER620A, SER620B, THR205A, THR205B, THR210A, THR210B, THR215A, THR215B, THR216A, THR216B, THR223A, THR223B, THR231A, THR231B, THR365A, THR365B, THR377A, THR377B, THR378A, THR378B, THR395A, THR395B, THR403A, THR403B, THR408A, THR459A, THR459B, THR491A, THR491B, THR494A, THR494B, THR521A, THR521B, THR538A, THR538B, THR591A, THR591B, THR606A, THR606B, TRP168A, TRP168B, TRP240A, TRP240B, TRP243A, TRP243B, TRP293A, TRP293B, TRP349A, TRP349B, TRP359A, TRP359B, TRP599A, TRP599B, TYR144A, TYR144B, TYR178A, TYR178B, TYR204A, TYR204B, TYR284A, TYR284B, TYR307A, TYR307B, TYR364A, TYR364B, TYR384A, TYR384B, TYR387A, TYR387B, TYR389A, TYR391A, TYR391B, TYR512A, TYR512B, VAL108B, VAL134A, VAL134B, VAL141A, VAL141B, VAL159A, VAL159B, VAL176A, VAL176B, VAL405A, VAL405B, VAL455A, VAL455B, VAL456A, VAL456B, VAL510A, VAL510B, VAL596A, VAL596B, VAL604A, VAL604B, VAL607A, VAL622A, VAL622B, VAL625A, VAL625B