1S26

structure of anthrax edema factor-calmodulin-alpha,beta- methyleneadenosine 5'-triphosphate complex reveals an alternative mode of atp binding to the catalytic site

• Total interactions analyzed: 15
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 221
  • Norm. En. per Res.: -4.1889
• Hub Node: A(3)

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	-7.0709	-1.0887	-92.8192	-100.9788	89	1	0	4996	5	44	42
A-C	-14.3511	-8.0517	-84.2624	-106.6653	90	2	0	4930	2	45	43
A-D	-74.3727	-205.8332	-645.533	-925.7389	221	53	18	28782	10	136	80
B-C	-10.0729	14.1376	-90.5653	-86.5006	88	5	0	4898	2	37	39
B-E	-67.3674	-210.8267	-453.928	-732.1221	185	34	13	21266	11	111	67
C-F	-93.5998	-179.9407	-599.507	-873.0475	230	49	18	28693	15	141	83

Interface residues

• A-B: ALA379A, ALA636A, ALA641A, ALA742A, ARG472B, ARG672A, ASN349B, ASN384B, ASN387B, ASN428B, ASN470B, ASN480B, ASN591A, ASN607A, ASN633A, ASN639A, ASN666A, ASN747A, ASP294A, ASP543B, GLN376A, GLN377A, GLN377B, GLN750A, GLU381B, GLU386B, GLU393B, GLU395B, GLU397B, GLU467B, GLU475B, GLU482B, GLU609A, GLU644A, GLU744A, GLU754A, GLY375A, GLY396B, GLY466B, GLY483B, HIS374A, HIS394B, ILE391B, ILE398B, ILE462B, ILE635A, ILE643A, ILE670A, ILE741A, LEU378A, LEU378B, LEU385B, LEU465B, LYS372A, LYS373A, LYS382B, LYS388B, LYS389B, LYS400B, LYS468B, LYS546B, LYS589A, LYS606A, LYS634A, LYS640A, LYS653A, LYS746A, MET610A, PHE366B, PHE469B, PRO637A, PRO743A, SER390B, SER544B, SER669A, SER673A, SER674A, THR392B, THR463B, THR545B, THR650A, TRP608A, TYR642A, TYR745A, TYR748A, TYR751A, VAL380A, VAL464A, VAL464B
• A-C: ALA379C, ALA636C, ALA641C, ALA742C, ARG472A, ARG672C, ASN349A, ASN384A, ASN387A, ASN428A, ASN470A, ASN480A, ASN591C, ASN607C, ASN633C, ASN639C, ASN675C, ASN747C, ASP294C, ASP356C, ASP543A, GLN376C, GLN377A, GLN377C, GLN750C, GLU381A, GLU386A, GLU393A, GLU395A, GLU397A, GLU467A, GLU475A, GLU482A, GLU609C, GLU644C, GLU744C, GLU754C, GLY375C, GLY396A, GLY466A, GLY483A, HIS374C, HIS394A, ILE391A, ILE398A, ILE462A, ILE635C, ILE643C, ILE670C, ILE741C, LEU378A, LEU378C, LEU385A, LEU465A, LYS372C, LYS373C, LYS382A, LYS388A, LYS389A, LYS400A, LYS468A, LYS546A, LYS589C, LYS606C, LYS634C, LYS640C, LYS653C, LYS746C, PHE366A, PHE469A, PRO542A, PRO637C, PRO743C, SER390A, SER544A, SER669C, SER673C, SER674C, THR392A, THR463A, THR545A, THR650C, TRP471A, TRP608C, TYR642C, TYR751C, VAL380C, VAL464A, VAL464C, VAL481A
• A-D: ALA102D, ALA10D, ALA128D, ALA147D, ALA15D, ALA652A, ALA661A, ALA698A, ALA708A, ALA88D, ARG106D, ARG126D, ARG37D, ARG540A, ARG630A, ARG671A, ARG672A, ARG718A, ARG724A, ARG755A, ARG86D, ARG90D, ASN111D, ASN137D, ASN42D, ASN518A, ASN521A, ASN531A, ASN629A, ASN633A, ASN655A, ASN666A, ASN706A, ASN709A, ASN97D, ASP122D, ASP129D, ASP131D, ASP133D, ASP20D, ASP514A, ASP582A, ASP623A, ASP647A, ASP703A, ASP78D, ASP80D, ASP93D, ASP95D, GLN135D, GLN143D, GLN41D, GLN507A, GLN510A, GLN526A, GLN581A, GLN714A, GLN759A, GLN767A, GLN8D, GLU104D, GLU114D, GLU11D, GLU120D, GLU123D, GLU127D, GLU139D, GLU140D, GLU14D, GLU31D, GLU503A, GLU524A, GLU539A, GLU584A, GLU616A, GLU662A, GLU6D, GLU715A, GLU7D, GLU82D, GLU83D, GLU84D, GLU87D, GLY113D, GLY132D, GLY134D, GLY33D, GLY40D, GLY528A, GLY537A, GLY621A, GLY699A, GLY96D, GLY98D, HIS107D, HIS710A, HIS766A, ILE100D, ILE125D, ILE130D, ILE27D, ILE504A, ILE508A, ILE534A, ILE538A, ILE619A, ILE649A, ILE654A, ILE657A, ILE664A, ILE670A, ILE697A, ILE711A, ILE720A, ILE722A, ILE85D, ILE9D, LEU105D, LEU112D, LEU116D, LEU18D, LEU32D, LEU39D, LEU501A, LEU523A, LEU532A, LEU533A, LEU625A, LEU667A, LEU701A, LEU762A, LEU763A, LYS115D, LYS13D, LYS505A, LYS506A, LYS525A, LYS527A, LYS535A, LYS541A, LYS617A, LYS622A, LYS634A, LYS651A, LYS653A, LYS665A, LYS695A, LYS696A, LYS716A, LYS717A, LYS719A, LYS94D, MET109D, MET124D, MET144D, MET145D, MET36D, MET76D, PHE12D, PHE141D, PHE16D, PHE19D, PHE628A, PHE65D, PHE663A, PHE68D, PHE712A, PHE89D, PHE92D, PRO520A, PRO648A, PRO658A, SER101D, SER17D, SER38D, SER500A, SER522A, SER660A, SER668A, SER669A, SER693A, SER702A, SER707A, SER713A, SER721A, SER81D, THR110D, THR146D, THR34D, THR502A, THR519A, THR530A, THR5D, THR620A, THR646A, THR650A, THR656A, THR659A, TRP513A, TRP645A, TYR138D, TYR536A, TYR624A, TYR626A, TYR627A, TYR632A, TYR704A, TYR705A, TYR745A, TYR99D, VAL108D, VAL121D, VAL136D, VAL142D, VAL35D, VAL516A, VAL517A, VAL529A, VAL694A, VAL760A, VAL91D
• B-C: ALA379B, ALA636B, ALA641B, ALA742B, ARG472C, ARG613B, ASN349C, ASN384C, ASN387C, ASN428C, ASN470C, ASN480C, ASN591B, ASN607B, ASN633B, ASN639B, ASN747B, ASP294B, ASP356B, GLN376B, GLN377B, GLN377C, GLN740B, GLN750B, GLU381C, GLU386C, GLU393C, GLU395C, GLU397C, GLU467C, GLU475C, GLU482C, GLU609B, GLU644B, GLU744B, GLU754B, GLY375B, GLY396C, GLY466C, GLY483C, HIS374B, HIS394C, ILE391C, ILE398C, ILE462C, ILE635B, ILE643B, LEU378B, LEU378C, LEU385C, LEU465C, LEU485C, LYS333B, LYS372B, LYS373B, LYS388C, LYS389C, LYS400C, LYS468C, LYS479C, LYS546C, LYS589B, LYS606B, LYS634B, LYS640B, LYS653B, LYS746B, PHE366C, PHE469C, PRO637B, PRO743B, SER390C, SER544C, THR392C, THR457C, THR463C, THR545C, THR650B, TRP471C, TRP608B, TYR642B, TYR745B, TYR748B, TYR751B, VAL380B, VAL464C, VAL481C, VAL484C
• B-E: ALA128E, ALA147E, ALA15E, ALA652B, ALA698B, ALA708B, ALA88E, ARG106E, ARG126E, ARG37E, ARG540B, ARG630B, ARG718B, ARG724B, ARG755B, ARG86E, ARG90E, ASN111E, ASN137E, ASN42E, ASN518B, ASN521B, ASN531B, ASN629B, ASN633B, ASN655B, ASN706B, ASN709B, ASN758B, ASN97E, ASP129E, ASP131E, ASP133E, ASP20E, ASP514B, ASP582B, ASP623B, ASP647B, ASP703B, ASP78E, ASP80E, ASP93E, ASP95E, GLN135E, GLN143E, GLN41E, GLN507B, GLN510B, GLN526B, GLN581B, GLN714B, GLN759B, GLU104E, GLU114E, GLU11E, GLU120E, GLU123E, GLU127E, GLU139E, GLU140E, GLU14E, GLU503B, GLU524B, GLU539B, GLU584B, GLU616B, GLU715B, GLU82E, GLU83E, GLU84E, GLU87E, GLY113E, GLY132E, GLY134E, GLY40E, GLY528B, GLY537B, GLY621B, GLY699B, GLY96E, GLY98E, HIS107E, HIS710B, HIS766B, ILE100E, ILE125E, ILE130E, ILE504B, ILE508B, ILE534B, ILE538B, ILE619B, ILE649B, ILE654B, ILE657B, ILE697B, ILE711B, ILE720B, ILE722B, ILE732B, ILE85E, LEU105E, LEU112E, LEU116E, LEU18E, LEU39E, LEU501B, LEU532B, LEU533B, LEU625B, LEU762B, LEU763B, LYS115E, LYS21E, LYS505B, LYS506B, LYS525B, LYS527B, LYS535B, LYS617B, LYS622B, LYS634B, LYS651B, LYS653B, LYS695B, LYS696B, LYS716B, LYS717B, LYS719B, LYS94E, MET109E, MET124E, MET144E, MET145E, PHE141E, PHE19E, PHE628B, PHE712B, PHE89E, PHE92E, PRO520B, PRO648B, PRO658B, SER17E, SER38E, SER500B, SER693B, SER702B, SER707B, SER713B, SER721B, SER81E, THR110E, THR117E, THR146E, THR34E, THR502B, THR519B, THR530B, THR620B, THR646B, THR650B, THR656B, TRP513B, TRP645B, TYR138E, TYR624B, TYR626B, TYR627B, TYR632B, TYR700B, TYR704B, TYR705B, TYR745B, TYR99E, VAL108E, VAL121E, VAL136E, VAL142E, VAL516B, VAL517B, VAL529B, VAL694B, VAL760B, VAL91E
• C-F: ALA102F, ALA10F, ALA128F, ALA147F, ALA15F, ALA652C, ALA661C, ALA689C, ALA698C, ALA708C, ALA88F, ARG106F, ARG126F, ARG37F, ARG540C, ARG630C, ARG671C, ARG672C, ARG718C, ARG724C, ARG755C, ARG86F, ARG90F, ASN111F, ASN137F, ASN42F, ASN518C, ASN521C, ASN531C, ASN629C, ASN633C, ASN655C, ASN666C, ASN706C, ASN709C, ASN97F, ASP122F, ASP129F, ASP131F, ASP133F, ASP20F, ASP22F, ASP24F, ASP582C, ASP623C, ASP647C, ASP703C, ASP80F, ASP93F, ASP95F, GLN135F, GLN143F, GLN41F, GLN507C, GLN510C, GLN526C, GLN581C, GLN714C, GLN759C, GLN767C, GLN8F, GLU104F, GLU114F, GLU11F, GLU120F, GLU123F, GLU127F, GLU139F, GLU140F, GLU14F, GLU31F, GLU503C, GLU524C, GLU539C, GLU584C, GLU616C, GLU662C, GLU6F, GLU715C, GLU7F, GLU82F, GLU83F, GLU84F, GLU87F, GLY113F, GLY132F, GLY134F, GLY23F, GLY25F, GLY33F, GLY40F, GLY528C, GLY537C, GLY621C, GLY677C, GLY699C, GLY96F, GLY98F, HIS107F, HIS710C, HIS766C, ILE100F, ILE125F, ILE130F, ILE27F, ILE504C, ILE508C, ILE534C, ILE538C, ILE619C, ILE649C, ILE654C, ILE657C, ILE664C, ILE670C, ILE697C, ILE711C, ILE720C, ILE722C, ILE85F, ILE9F, LEU105F, LEU112F, LEU116F, LEU18F, LEU32F, LEU39F, LEU501C, LEU523C, LEU532C, LEU533C, LEU625C, LEU667C, LEU701C, LEU762C, LEU763C, LYS115F, LYS13F, LYS21F, LYS505C, LYS506C, LYS525C, LYS527C, LYS535C, LYS617C, LYS622C, LYS634C, LYS651C, LYS653C, LYS665C, LYS680C, LYS690C, LYS691C, LYS695C, LYS696C, LYS716C, LYS717C, LYS719C, LYS94F, MET109F, MET124F, MET144F, MET145F, MET36F, MET76F, PHE12F, PHE141F, PHE16F, PHE19F, PHE628C, PHE65F, PHE663C, PHE712C, PHE89F, PHE92F, PRO499C, PRO520C, PRO648C, PRO658C, SER101F, SER17F, SER38F, SER500C, SER522C, SER660C, SER668C, SER669C, SER693C, SER702C, SER707C, SER713C, SER721C, SER81F, THR110F, THR146F, THR34F, THR502C, THR519C, THR530C, THR620C, THR646C, THR650C, THR656C, THR659C, TRP513C, TRP645C, TYR138F, TYR536C, TYR624C, TYR626C, TYR627C, TYR632C, TYR679C, TYR704C, TYR705C, TYR745C, TYR99F, VAL108F, VAL121F, VAL136F, VAL142F, VAL35F, VAL516C, VAL517C, VAL529C, VAL676C, VAL678C, VAL694C, VAL760C, VAL91F