3KWV

structural basis for the unfolding of anthrax lethal factor by protective antigen oligomers

• Total interactions analyzed: 15
• Total true interactions: 6
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 81
  • Norm. En. per Res.: -3.2116
• 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	-56.3505	-142.4315	-334.102	-532.8839	180	16	1	15294	10	70	45
A-C	-33.0427	-31.3111	-186.509	-250.8628	93	10	4	8636	5	49	38
B-C	-31.7072	-43.1619	-167.092	-241.9611	80	11	7	8014	2	37	33
D-E	-61.3994	-137.8209	-356.408	-555.6283	187	25	1	16336	10	72	49
D-F	-55.9634	-29.1869	-206.39	-291.5403	95	18	4	9340	5	49	41
E-F	-27.3662	-53.6333	-179.144	-260.1436	81	15	6	7952	2	36	30

Interface residues

• A-B: ALA392A, ALA406B, ALA417B, ALA420B, ALA423B, ALA460B, ALA585A, ARG178A, ARG200B, ARG242B, ARG252B, ARG365B, ARG449A, ARG468B, ARG470B, ARG600A, ASN180A, ASN198B, ASN246B, ASN268B, ASN326A, ASN328A, ASN363B, ASN376B, ASN388A, ASN408B, ASN409B, ASN415B, ASN435A, ASN437A, ASN458A, ASN463B, ASN466B, ASN476A, ASN509A, ASP179A, ASP181A, ASP185A, ASP195B, ASP231A, ASP244B, ASP425B, ASP451A, ASP453A, ASP472A, ASP512A, ASP520A, GLN389A, GLN400B, GLN403B, GLN424B, GLN438A, GLN454A, GLN483A, GLN485A, GLN557A, GLN670B, GLU188A, GLU190A, GLU224A, GLU237B, GLU267B, GLU302A, GLU398B, GLU465B, GLU479A, GLU486A, GLU515A, GLY241B, GLY304A, GLY467B, GLY474A, HIS299A, ILE243B, ILE404B, ILE419B, ILE432A, ILE459A, ILE484A, LEU187A, LEU203B, LEU216B, LEU385A, LEU391A, LEU401B, LEU405B, LEU416B, LEU450A, LEU481A, LEU514A, LYS197B, LYS199B, LYS220A, LYS225A, LYS238B, LYS245B, LYS387A, LYS395A, LYS414B, LYS496B, LYS518A, LYS582A, LYS586A, MET434A, MET521A, PHE202B, PHE236B, PHE427B, PHE464B, PRO176A, PRO184A, PRO223A, PRO232A, PRO249B, PRO303A, PRO373B, PRO407B, PRO412B, PRO418B, PRO431A, PRO482A, PRO510A, PRO513A, PRO519A, SER186A, SER221A, SER222A, SER227A, SER230A, SER234A, SER248B, SER301A, SER325A, SER327A, SER329A, SER382A, SER402B, SER413B, SER475A, SER478A, SER511A, THR193B, THR201B, THR217B, THR240B, THR286B, THR298A, THR300A, THR380A, THR390A, THR393A, THR430A, THR433A, THR452A, THR461A, THR461B, THR473A, THR487A, THR488A, THR516A, THR517A, TRP226A, TRP477A, TYR219B, TYR233A, TYR375B, TYR410B, TYR411B, TYR462B, VAL189A, VAL194B, VAL196B, VAL239B, VAL247B, VAL384A, VAL455A, VAL469B, VAL471B, VAL480A, VAL508A
• A-C: ALA144C, ALA237C, ARG178A, ARG200A, ARG230C, ASN140C, ASN180A, ASN192C, ASN198A, ASN209A, ASP106C, ASP136C, ASP177A, ASP179A, ASP182C, ASP184C, ASP185A, ASP187C, ASP195A, ASP231C, GLN186C, GLN228C, GLN234C, GLU139C, GLU142C, GLU190A, GLU224A, GLU226C, GLU38C, GLY109C, GLY185C, GLY191A, HIS211A, HIS229C, HIS35C, HIS42C, ILE107C, ILE207A, ILE210A, ILE39C, ILE43C, LEU145C, LEU187A, LEU188C, LEU189C, LEU203A, LEU216A, LEU233C, LEU235C, LEU514A, LYS110C, LYS143C, LYS195C, LYS197A, LYS213A, LYS214A, LYS218A, LYS219C, LYS30C, LYS41C, LYS45C, LYS65C, PHE190C, PHE202A, PRO176A, PRO184A, PRO205A, PRO223A, PRO227C, PRO238C, PRO513A, SER181C, SER183C, SER186A, SER204A, SER208A, THR141C, THR174A, THR191C, THR193A, THR201A, THR517A, TRP206A, TYR108C, TYR223C, TYR236C, VAL138C, VAL175A, VAL189A, VAL194A, VAL196A, VAL232C, VAL44C
• B-C: ARG200B, ARG242B, ARG468B, ASN140C, ASN180B, ASN198B, ASN29C, ASN463B, ASN466B, ASP136C, ASP177B, ASP179B, ASP181B, ASP185B, ASP195B, ASP472B, GLN228C, GLN32C, GLU135C, GLU139C, GLU190B, GLU237B, GLU33C, GLU34C, GLU38C, GLU465B, GLU47C, GLU51C, GLY182B, GLY50C, HIS211B, HIS35C, HIS42C, ILE183B, ILE207B, ILE210B, ILE39C, ILE43C, ILE46C, LEU187B, LEU203B, LEU36C, LYS143C, LYS197B, LYS199B, LYS30C, LYS37C, LYS41C, LYS45C, LYS55C, MET40C, PHE202B, PHE236B, PHE464B, PRO176B, PRO184B, PRO205B, SER134C, SER186B, SER204B, SER234B, THR141C, THR174B, THR201B, THR240B, THR31C, THR461B, TRP226B, TYR137C, TYR192B, TYR462B, VAL138C, VAL175B, VAL194B, VAL196B, VAL239B, VAL44C, VAL469B, VAL48C, VAL54C
• D-E: ALA362E, ALA392D, ALA406E, ALA417E, ALA420E, ALA423E, ALA460E, ALA585D, ARG178D, ARG200E, ARG242E, ARG252E, ARG365E, ARG449D, ARG468E, ARG470E, ARG490D, ARG600D, ASN180D, ASN198E, ASN246E, ASN268E, ASN326D, ASN328D, ASN363E, ASN376E, ASN388D, ASN408E, ASN409E, ASN415E, ASN435D, ASN437D, ASN463E, ASN466E, ASN476D, ASN509D, ASP179D, ASP181D, ASP185D, ASP195E, ASP231D, ASP244E, ASP425E, ASP426E, ASP451D, ASP453D, ASP472D, ASP512D, ASP520D, GLN285E, GLN389D, GLN400E, GLN403E, GLN424E, GLN438D, GLN454D, GLN483D, GLN485D, GLN557D, GLN670E, GLU188D, GLU190D, GLU224D, GLU237D, GLU237E, GLU267E, GLU302D, GLU398E, GLU465E, GLU479D, GLU486D, GLU515D, GLY241E, GLY304D, GLY457D, GLY467E, GLY474D, HIS299D, ILE243E, ILE394D, ILE404E, ILE419E, ILE432D, ILE459D, ILE484D, LEU187D, LEU203E, LEU216E, LEU383D, LEU385D, LEU391D, LEU401E, LEU405E, LEU416E, LEU450D, LEU481D, LEU514D, LYS197E, LYS199E, LYS220D, LYS225D, LYS238E, LYS245E, LYS387D, LYS395D, LYS397E, LYS414E, LYS496E, LYS518D, LYS582D, LYS586D, MET434D, MET521D, PHE202E, PHE236E, PHE427E, PHE464E, PRO176D, PRO184D, PRO223D, PRO232D, PRO249E, PRO303D, PRO373E, PRO407E, PRO412E, PRO418E, PRO431D, PRO482D, PRO510D, PRO513D, PRO519D, SER186D, SER221D, SER222D, SER227D, SER230D, SER234D, SER248E, SER301D, SER325D, SER327D, SER329D, SER382D, SER402E, SER413E, SER475D, SER478D, SER511D, THR201E, THR240E, THR286E, THR298D, THR300D, THR380D, THR390D, THR393D, THR430D, THR433D, THR452D, THR461D, THR461E, THR473D, THR487D, THR488D, THR516D, THR517D, TRP226D, TRP477D, TYR219E, TYR233D, TYR375E, TYR410E, TYR411E, TYR456D, TYR462E, VAL189D, VAL194E, VAL196E, VAL239E, VAL247E, VAL384D, VAL455D, VAL469E, VAL471E, VAL480D, VAL508D
• D-F: ALA144F, ALA237F, ARG178D, ARG200D, ARG230F, ASN140F, ASN180D, ASN192F, ASN198D, ASN209D, ASP106F, ASP136F, ASP177D, ASP179D, ASP182F, ASP184F, ASP185D, ASP187F, ASP195D, ASP231F, GLN186F, GLN228F, GLN234F, GLU139F, GLU142F, GLU190D, GLU212D, GLU224D, GLU226F, GLU38F, GLY109F, GLY185F, GLY191D, HIS211D, HIS229F, HIS35F, HIS42F, ILE107F, ILE207D, ILE210D, ILE39F, ILE43F, LEU145F, LEU187D, LEU188F, LEU189F, LEU203D, LEU216D, LEU233F, LEU235F, LEU514D, LYS110F, LYS143F, LYS195F, LYS197D, LYS213D, LYS214D, LYS218D, LYS219F, LYS220D, LYS30F, LYS41F, LYS45F, MET40F, PHE190F, PHE202D, PRO176D, PRO184D, PRO205D, PRO223D, PRO227F, PRO238F, PRO513D, SER181F, SER183F, SER186D, SER204D, SER208D, THR141F, THR174D, THR191F, THR193D, THR201D, THR517D, TRP206D, TYR108F, TYR223F, TYR236F, VAL138F, VAL175D, VAL189D, VAL194D, VAL196D, VAL232F, VAL44F
• E-F: ARG200E, ARG242E, ARG468E, ASN140F, ASN180E, ASN198E, ASN29F, ASN463E, ASN466E, ASP136F, ASP177E, ASP181E, ASP195E, ASP472E, GLN228F, GLN32F, GLU135F, GLU139F, GLU190E, GLU237E, GLU33F, GLU34F, GLU38F, GLU465E, GLU47F, GLU51F, GLU52F, GLY182E, GLY50F, HIS211E, HIS35F, HIS42F, ILE183E, ILE207E, ILE210E, ILE39F, ILE43F, ILE46F, LEU187E, LEU203E, LEU36F, LYS143F, LYS197E, LYS199E, LYS214E, LYS30F, LYS37F, LYS41F, LYS45F, LYS49F, LYS55F, MET40F, PHE202E, PHE236E, PHE464E, PRO176E, PRO184E, PRO205E, SER134F, SER186E, SER204E, SER234E, THR141F, THR174E, THR193E, THR201E, THR240E, THR31F, THR461E, TRP226E, TYR137F, TYR192E, TYR462E, VAL138F, VAL175E, VAL194E, VAL196E, VAL239E, VAL44F, VAL48F, VAL54F