3HVD

the protective antigen component of anthrax toxin forms functional octameric complexes

• Total interactions analyzed: 28
• Total true interactions: 8
• Strongest Interaction:
  • Chains: F-G
  • Int. Res.: 157
  • Norm. En. per Res.: -3.1419
• 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	-50.8893	-114.1498	-297.007	-462.046	165	39	1	15179	7	70	48
A-H	-49.9925	-121.6994	-306.223	-477.9149	155	22	1	14102	9	69	41
B-C	-51.667	-121.3229	-303.57	-476.5599	155	22	1	14011	9	69	42
C-D	-49.1541	-126.7615	-322.067	-497.9826	165	32	1	15302	8	71	48
D-E	-53.2826	-122.9042	-311.949	-488.1358	157	21	1	14490	9	70	43
E-F	-51.5223	-108.7969	-295.709	-456.0282	163	30	1	14672	7	70	48
F-G	-52.6183	-121.9656	-318.689	-493.2729	157	25	1	14629	9	72	42
G-H	-48.0291	-121.9525	-319.784	-489.7656	164	31	1	15286	7	71	48

Interface residues

• A-B: ALA396B, ALA406A, ALA417A, ALA420A, ALA460A, ALA585B, ARG178B, ARG200A, ARG242A, ARG252A, ARG365A, ARG449B, ARG468A, ARG470A, ARG490B, ARG600B, ASN180B, ASN198A, ASN246A, ASN268A, ASN292A, ASN326B, ASN328B, ASN363A, ASN388B, ASN408A, ASN409A, ASN415A, ASN463A, ASN466A, ASN476B, ASN509B, ASP179B, ASP181B, ASP185B, ASP195A, ASP231B, ASP244A, ASP451B, ASP453B, ASP472B, ASP512B, ASP520B, ASP671A, GLN389B, GLN400A, GLN403A, GLN454B, GLN483B, GLN485B, GLN556B, GLN557B, GLN670A, GLU188B, GLU190B, GLU224B, GLU237A, GLU267A, GLU302B, GLU465A, GLU479B, GLU486B, GLU515B, GLY241A, GLY304B, GLY467A, GLY474B, GLY672A, HIS299B, ILE243A, ILE404A, ILE419A, ILE459B, ILE484B, LEU203A, LEU216A, LEU383B, LEU385B, LEU401A, LEU405A, LEU416A, LEU450B, LEU481B, LEU514B, LYS197A, LYS199A, LYS220B, LYS225B, LYS238A, LYS245A, LYS387B, LYS414A, LYS518B, LYS586B, LYS633A, MET521B, PHE202A, PHE236A, PHE464A, PRO223B, PRO232B, PRO249A, PRO303B, PRO373A, PRO379B, PRO407A, PRO412A, PRO418A, PRO482B, PRO510B, PRO513B, PRO519B, SER186B, SER221B, SER222B, SER227B, SER230B, SER234B, SER248A, SER301B, SER325B, SER327B, SER329B, SER382B, SER402A, SER413A, SER475B, SER478B, SER511B, THR193A, THR201A, THR240A, THR298B, THR300B, THR380B, THR381B, THR390B, THR393B, THR452B, THR461B, THR473B, THR487B, THR516B, THR517B, TRP226B, TRP477B, TYR219A, TYR233B, TYR375A, TYR410A, TYR411A, TYR456B, TYR462A, VAL189B, VAL194A, VAL196A, VAL239A, VAL247A, VAL377B, VAL384B, VAL455B, VAL469A, VAL471A, VAL480B, VAL508B
• A-H: ALA406H, ALA417H, ALA420H, ALA460H, ALA585A, ARG178A, ARG200H, ARG242H, ARG252H, ARG365H, ARG449A, ARG468H, ARG470H, ARG490A, ARG600A, ASN180A, ASN198H, ASN246H, ASN268H, ASN328A, ASN363H, ASN388A, ASN409H, ASN415H, ASN458A, ASN463H, ASN466H, ASN476A, ASN509A, ASP177A, ASP179A, ASP181A, ASP185A, ASP195H, ASP231A, ASP244H, ASP451A, ASP453A, ASP472A, ASP472H, ASP512A, ASP520A, GLN389A, GLN403H, GLN454A, GLN483A, GLN485A, GLN557A, GLN670H, GLU188A, GLU190A, GLU224A, GLU237H, GLU250H, GLU267H, GLU465H, GLU479A, GLU486A, GLU515A, GLY241H, GLY467H, GLY474A, HIS299A, ILE243H, ILE270H, ILE404H, ILE459A, ILE484A, LEU187A, LEU203H, LEU216H, LEU401H, LEU416H, LEU450A, LEU481A, LEU514A, LYS197H, LYS199H, LYS220A, LYS225A, LYS238H, LYS245H, LYS387A, LYS414H, LYS496H, LYS518A, LYS586A, MET521A, PHE202H, PHE236H, PHE464H, PRO176A, PRO184A, PRO223A, PRO232A, PRO249H, PRO373H, PRO407H, PRO412H, PRO418H, PRO482A, PRO510A, PRO513A, PRO519A, SER186A, SER221A, SER222A, SER227A, SER230A, SER234A, SER248H, SER301A, SER327A, SER329A, SER382A, SER402H, SER413H, SER475A, SER478A, SER511A, THR193H, THR201H, THR240H, THR300A, THR380A, THR381A, THR390A, THR393A, THR452A, THR461A, THR461H, THR473A, THR487A, THR488A, THR516A, THR517A, TRP226A, TRP477A, TYR219H, TYR233A, TYR375H, TYR411H, TYR456A, TYR462H, VAL189A, VAL194H, VAL196H, VAL239H, VAL247H, VAL384A, VAL455A, VAL469H, VAL471H, VAL480A, VAL508A
• B-C: ALA406B, ALA417B, ALA420B, ALA460B, ALA585C, ARG178C, ARG200B, ARG242B, ARG252B, ARG365B, ARG449C, ARG468B, ARG470B, ARG490C, ARG600C, ASN180C, ASN198B, ASN246B, ASN268B, ASN328C, ASN363B, ASN388C, ASN409B, ASN415B, ASN458C, ASN463B, ASN466B, ASN476C, ASN509C, ASP177C, ASP179C, ASP181C, ASP185C, ASP195B, ASP231C, ASP244B, ASP451C, ASP453C, ASP472B, ASP472C, ASP512C, ASP520C, GLN389C, GLN403B, GLN454C, GLN483C, GLN485C, GLN557C, GLN670B, GLU188C, GLU190C, GLU224C, GLU237B, GLU250B, GLU267B, GLU465B, GLU479C, GLU486C, GLU515C, GLY241B, GLY467B, GLY474C, HIS299C, ILE243B, ILE270B, ILE404B, ILE459C, ILE484C, LEU187C, LEU203B, LEU216B, LEU401B, LEU416B, LEU450C, LEU481C, LEU514C, LYS197B, LYS199B, LYS220C, LYS225C, LYS238B, LYS245B, LYS387C, LYS414B, LYS496B, LYS518C, LYS586C, MET521C, PHE202B, PHE236B, PHE464B, PRO176C, PRO184C, PRO223C, PRO232C, PRO249B, PRO373B, PRO407B, PRO412B, PRO418B, PRO482C, PRO510C, PRO513C, PRO519C, SER186C, SER221C, SER222C, SER227C, SER230C, SER234C, SER248B, SER301C, SER327C, SER329C, SER382C, SER402B, SER413B, SER475C, SER478C, SER511C, THR193B, THR201B, THR240B, THR300C, THR380C, THR381C, THR390C, THR393C, THR452C, THR461B, THR461C, THR473C, THR487C, THR488C, THR516C, THR517C, TRP226C, TRP477C, TYR219B, TYR233C, TYR375B, TYR411B, TYR456C, TYR462B, VAL189C, VAL194B, VAL196B, VAL239B, VAL247B, VAL384C, VAL455C, VAL469B, VAL471B, VAL480C, VAL508C
• C-D: ALA396D, ALA406C, ALA417C, ALA420C, ALA460C, ALA585D, ARG178D, ARG200C, ARG242C, ARG252C, ARG365C, ARG449D, ARG468C, ARG470C, ARG490D, ARG600D, ASN180D, ASN198C, ASN246C, ASN268C, ASN292C, ASN328D, ASN363C, ASN388D, ASN408C, ASN409C, ASN415C, ASN463C, ASN466C, ASN476D, ASN509D, ASP177D, ASP179D, ASP181D, ASP185D, ASP195C, ASP231D, ASP244C, ASP451D, ASP453D, ASP472D, ASP512D, ASP520D, ASP671C, GLN389D, GLN400C, GLN403C, GLN454D, GLN483D, GLN485D, GLN556D, GLN557D, GLN670C, GLU188D, GLU190D, GLU224D, GLU237C, GLU267C, GLU302D, GLU465C, GLU479D, GLU486D, GLU515D, GLY241C, GLY386D, GLY467C, GLY474D, GLY672C, HIS299D, ILE243C, ILE404C, ILE419C, ILE459D, ILE484D, LEU187D, LEU203C, LEU216C, LEU383D, LEU385D, LEU401C, LEU416C, LEU450D, LEU481D, LEU514D, LYS197C, LYS199C, LYS220D, LYS225D, LYS238C, LYS245C, LYS387D, LYS414C, LYS518D, LYS586D, LYS633C, MET521D, PHE202C, PHE236C, PHE464C, PRO176D, PRO184D, PRO223D, PRO232D, PRO249C, PRO373C, PRO379D, PRO407C, PRO412C, PRO418C, PRO482D, PRO510D, PRO513D, PRO519D, SER186D, SER221D, SER222D, SER227D, SER230D, SER234D, SER248C, SER301D, SER327D, SER329D, SER382D, SER402C, SER413C, SER475D, SER478D, SER511D, THR193C, THR201C, THR240C, THR298D, THR300D, THR380D, THR390D, THR393D, THR452D, THR461C, THR461D, THR473D, THR487D, THR516D, THR517D, TRP226D, TRP477D, TYR219C, TYR233D, TYR375C, TYR411C, TYR456D, TYR462C, VAL175D, VAL189D, VAL194C, VAL196C, VAL239C, VAL247C, VAL377D, VAL384D, VAL455D, VAL469C, VAL471C, VAL480D, VAL508D
• D-E: ALA406D, ALA417D, ALA420D, ALA460D, ALA585E, ARG178E, ARG200D, ARG242D, ARG252D, ARG365D, ARG449E, ARG468D, ARG470D, ARG490E, ARG600E, ASN180E, ASN198D, ASN246D, ASN268D, ASN328E, ASN363D, ASN388E, ASN409D, ASN415D, ASN458E, ASN463D, ASN466D, ASN476E, ASN509E, ASP177E, ASP179E, ASP181E, ASP185E, ASP195D, ASP231E, ASP244D, ASP451E, ASP453E, ASP472D, ASP472E, ASP512E, ASP520E, GLN389E, GLN403D, GLN454E, GLN483E, GLN485E, GLN557E, GLN670D, GLU188E, GLU190E, GLU224E, GLU237D, GLU267D, GLU302E, GLU465D, GLU479E, GLU486E, GLU515E, GLY241D, GLY467D, GLY474E, HIS299E, ILE243D, ILE270D, ILE404D, ILE459E, ILE484E, LEU187E, LEU203D, LEU216D, LEU401D, LEU416D, LEU450E, LEU481E, LEU514E, LYS197D, LYS199D, LYS220E, LYS225E, LYS238D, LYS245D, LYS387E, LYS414D, LYS496D, LYS518E, LYS586E, MET521E, PHE202D, PHE236D, PHE464D, PRO176E, PRO184E, PRO223E, PRO232E, PRO249D, PRO303E, PRO373D, PRO407D, PRO412D, PRO418D, PRO482E, PRO510E, PRO513E, PRO519E, SER186E, SER221E, SER222E, SER227E, SER230E, SER234E, SER248D, SER301E, SER327E, SER329E, SER382E, SER402D, SER413D, SER475E, SER478E, SER511E, THR193D, THR201D, THR240D, THR300E, THR380E, THR381E, THR390E, THR393E, THR452E, THR461D, THR461E, THR473E, THR487E, THR488E, THR516E, THR517E, TRP226E, TRP477E, TYR219D, TYR233E, TYR375D, TYR410D, TYR411D, TYR456E, TYR462D, VAL189E, VAL194D, VAL196D, VAL239D, VAL247D, VAL384E, VAL455E, VAL469D, VAL471D, VAL480E, VAL508E
• E-F: ALA396F, ALA406E, ALA417E, ALA420E, ALA460E, ALA585F, ARG178F, ARG200E, ARG242E, ARG252E, ARG365E, ARG449F, ARG468E, ARG470E, ARG490F, ARG600F, ASN180F, ASN198E, ASN246E, ASN268E, ASN292E, ASN328F, ASN363E, ASN388F, ASN408E, ASN409E, ASN415E, ASN463E, ASN466E, ASN476F, ASN509F, ASP179F, ASP181F, ASP185F, ASP195E, ASP231F, ASP244E, ASP451F, ASP453F, ASP472F, ASP512F, ASP520F, ASP671E, GLN389F, GLN400E, GLN403E, GLN454F, GLN483F, GLN485F, GLN556F, GLN557F, GLN670E, GLU188F, GLU190F, GLU224F, GLU237E, GLU267E, GLU302F, GLU465E, GLU479F, GLU486F, GLU515F, GLY241E, GLY386F, GLY467E, GLY474F, GLY672E, HIS299F, ILE243E, ILE404E, ILE419E, ILE459F, ILE484F, LEU203E, LEU216E, LEU383F, LEU385F, LEU401E, LEU416E, LEU450F, LEU481F, LEU514F, LYS197E, LYS199E, LYS220F, LYS225F, LYS238E, LYS245E, LYS387F, LYS414E, LYS518F, LYS586F, LYS633E, MET521F, PHE202E, PHE236E, PHE464E, PRO176F, PRO223F, PRO232F, PRO249E, PRO373E, PRO379F, PRO407E, PRO412E, PRO418E, PRO482F, PRO510F, PRO513F, PRO519F, SER186F, SER221F, SER222F, SER227F, SER230F, SER234F, SER248E, SER301F, SER327F, SER329F, SER382F, SER402E, SER413E, SER475F, SER478F, SER511F, THR193E, THR201E, THR217E, THR240E, THR298F, THR300F, THR380F, THR381F, THR390F, THR393F, THR452F, THR461E, THR461F, THR473F, THR487F, THR516F, THR517F, TRP226F, TRP477F, TYR219E, TYR233F, TYR375E, TYR411E, TYR456F, TYR462E, VAL189F, VAL194E, VAL196E, VAL239E, VAL247E, VAL377F, VAL384F, VAL455F, VAL469E, VAL471E, VAL480F, VAL508F
• F-G: ALA406F, ALA417F, ALA420F, ALA460F, ALA585G, ARG178G, ARG200F, ARG242F, ARG252F, ARG365F, ARG449G, ARG468F, ARG470F, ARG490G, ARG600G, ASN180G, ASN198F, ASN246F, ASN268F, ASN328G, ASN363F, ASN388G, ASN409F, ASN415F, ASN458G, ASN463F, ASN466F, ASN476G, ASN509G, ASP177G, ASP179G, ASP181G, ASP185G, ASP195F, ASP231G, ASP244F, ASP451G, ASP453G, ASP472F, ASP472G, ASP512G, ASP520G, GLN389G, GLN403F, GLN454G, GLN483G, GLN485G, GLN557G, GLN670F, GLU188G, GLU190G, GLU224G, GLU237F, GLU250F, GLU267F, GLU302G, GLU465F, GLU479G, GLU486G, GLU515G, GLY241F, GLY467F, GLY474G, HIS299G, ILE243F, ILE270F, ILE404F, ILE459G, ILE484G, LEU187G, LEU203F, LEU216F, LEU401F, LEU416F, LEU450G, LEU481G, LEU514G, LYS197F, LYS199F, LYS220G, LYS225G, LYS238F, LYS245F, LYS387G, LYS414F, LYS496F, LYS518G, LYS586G, MET521G, PHE202F, PHE236F, PHE464F, PRO176G, PRO184G, PRO223G, PRO232G, PRO249F, PRO373F, PRO407F, PRO412F, PRO418F, PRO482G, PRO510G, PRO513G, PRO519G, SER186G, SER221G, SER222G, SER227G, SER230G, SER234G, SER248F, SER301G, SER327G, SER329G, SER382G, SER402F, SER413F, SER475G, SER478G, SER511G, THR193F, THR201F, THR240F, THR300G, THR380G, THR381G, THR390G, THR393G, THR452G, THR461F, THR461G, THR473G, THR487G, THR488G, THR516G, THR517G, TRP226G, TRP477G, TYR219F, TYR233G, TYR375F, TYR411F, TYR456G, TYR462F, VAL189G, VAL194F, VAL196F, VAL239F, VAL247F, VAL377G, VAL384G, VAL455G, VAL469F, VAL471F, VAL480G, VAL508G
• G-H: ALA396H, ALA406G, ALA417G, ALA420G, ALA460G, ALA585H, ARG178H, ARG200G, ARG242G, ARG252G, ARG365G, ARG449H, ARG468G, ARG470G, ARG490H, ARG600H, ASN180H, ASN198G, ASN246G, ASN268G, ASN292G, ASN328H, ASN363G, ASN388H, ASN408G, ASN409G, ASN415G, ASN463G, ASN466G, ASN476H, ASN509H, ASP179H, ASP181H, ASP185H, ASP195G, ASP231H, ASP244G, ASP451H, ASP453H, ASP472H, ASP512H, ASP520H, ASP671G, GLN389H, GLN400G, GLN403G, GLN454H, GLN483H, GLN485H, GLN556H, GLN557H, GLN670G, GLU188H, GLU190H, GLU224H, GLU237G, GLU267G, GLU302H, GLU465G, GLU479H, GLU486H, GLU515H, GLY241G, GLY386H, GLY467G, GLY474H, GLY672G, HIS299H, ILE243G, ILE404G, ILE419G, ILE459H, ILE484H, LEU187H, LEU203G, LEU216G, LEU383H, LEU385H, LEU401G, LEU416G, LEU450H, LEU481H, LEU514H, LYS197G, LYS199G, LYS220H, LYS225H, LYS238G, LYS245G, LYS387H, LYS414G, LYS518H, LYS586H, LYS633G, MET521H, PHE202G, PHE236G, PHE464G, PRO176H, PRO184H, PRO223H, PRO232H, PRO249G, PRO373G, PRO379H, PRO407G, PRO412G, PRO418G, PRO482H, PRO510H, PRO513H, PRO519H, SER186H, SER221H, SER222H, SER227H, SER230H, SER234H, SER248G, SER301H, SER327H, SER329H, SER382H, SER402G, SER413G, SER475H, SER478H, SER511H, THR193G, THR201G, THR217G, THR240G, THR298H, THR300H, THR380H, THR390H, THR393H, THR452H, THR461G, THR461H, THR473H, THR487H, THR516H, THR517H, TRP226H, TRP477H, TYR219G, TYR233H, TYR375G, TYR411G, TYR456H, TYR462G, VAL189H, VAL194G, VAL196G, VAL239G, VAL247G, VAL377H, VAL384H, VAL455H, VAL469G, VAL471G, VAL480H, VAL508H