1XFV

crystal structure of anthrax edema factor (ef) in complex with calmodulin and 3' deoxy-atp

• Total interactions analyzed: 66
• Total true interactions: 11
• Strongest Interaction:
  • Chains: B-P
  • Int. Res.: 228
  • Norm. En. per Res.: -4.0304
• 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	0.0	-9.7944	-15.927	-25.7214	40	0	0	1687	0	15	16
A-O	-70.6681	-226.0734	-597.399	-894.1405	229	69	21	29149	13	137	98
B-C	0.0	-9.8298	-16.084	-25.9138	40	0	0	1693	0	15	16
B-P	-69.4246	-225.9492	-623.568	-918.9418	228	68	21	29215	12	137	98
C-D	0.0	-9.6159	-14.828	-24.4439	37	0	0	1619	0	14	16
C-Q	-71.4466	-227.602	-616.463	-915.5115	229	72	21	29266	12	137	98
D-E	0.0	-3.4782	-14.0965	-17.5747	38	0	0	1576	0	14	16
D-R	-71.176	-226.999	-620.051	-918.226	229	72	21	29324	12	137	98
E-F	0.0	-9.8263	-15.637	-25.4633	38	0	0	1673	0	14	16
E-S	-67.9469	-226.8405	-616.39	-911.1774	228	70	21	29305	13	137	97
F-T	-70.2434	-225.994	-612.215	-908.4524	228	70	21	29149	12	137	98

Interface residues

• A-B: ALA742A, ASN480B, ASN639A, ASN675A, ASP427B, ASP448B, GLN376A, GLN377A, GLN740A, GLU425B, GLU449B, GLU482B, GLU744A, GLY375A, GLY429B, GLY483B, GLY568B, GLY638A, ILE426B, LEU378A, LEU485B, LYS382A, LYS423B, LYS424B, LYS431B, LYS486B, LYS565B, LYS640A, LYS680A, LYS746A, PRO743A, SER674A, THR567B, THR570B, TYR432B, TYR433B, TYR566B, TYR569B, VAL484B, VAL676A
• A-O: ALA102O, ALA10O, ALA128O, ALA147O, ALA15O, ALA652A, ALA661A, ALA698A, ALA708A, ALA88O, ARG106O, ARG126O, ARG37O, ARG540A, ARG630A, ARG671A, ARG672A, ARG718A, ARG724A, ARG755A, ARG86O, ARG90O, ASN111O, ASN137O, ASN42O, ASN518A, ASN521A, ASN531A, ASN618A, ASN629A, ASN633A, ASN655A, ASN666A, ASN706A, ASN709A, ASN97O, ASP122O, ASP129O, ASP131O, ASP133O, ASP20O, ASP22O, ASP24O, ASP514A, ASP623A, ASP647A, ASP681A, ASP703A, ASP80O, ASP93O, ASP95O, GLN123O, GLN135O, GLN143O, GLN41O, GLN507A, GLN510A, GLN526A, GLN581A, GLN714A, GLN759A, GLN767A, GLN8O, GLU114O, GLU11O, GLU120O, GLU127O, GLU139O, GLU140O, GLU14O, GLU31O, GLU503A, GLU524A, GLU539A, GLU584A, GLU616A, GLU662A, GLU692A, GLU6O, GLU715A, GLU7O, GLU82O, GLU83O, GLU84O, GLU87O, GLY113O, GLY132O, GLY134O, GLY23O, GLY40O, GLY528A, GLY537A, GLY621A, GLY677A, GLY699A, GLY96O, GLY98O, HIS107O, HIS710A, HIS766A, ILE100O, ILE125O, ILE130O, ILE504A, ILE508A, ILE534A, ILE538A, ILE619A, ILE649A, ILE654A, ILE657A, ILE664A, ILE670A, ILE697A, ILE711A, ILE720A, ILE722A, ILE85O, ILE9O, LEU105O, LEU112O, LEU116O, LEU18O, LEU39O, LEU501A, LEU523A, LEU532A, LEU533A, LEU625A, LEU667A, LEU762A, LEU763A, LEU764A, LYS115O, LYS13O, LYS148O, LYS21O, LYS505A, LYS506A, LYS525A, LYS527A, LYS535A, LYS541A, LYS622A, LYS634A, LYS651A, LYS653A, LYS665A, LYS690A, LYS691A, LYS695A, LYS696A, LYS716A, LYS717A, LYS719A, LYS94O, MET109O, MET124O, MET144O, MET145O, MET36O, PHE12O, PHE141O, PHE16O, PHE19O, PHE628A, PHE65O, PHE663A, PHE688A, PHE712A, PHE89O, PHE92O, PRO520A, PRO648A, PRO658A, SER101O, SER17O, SER38O, SER500A, SER522A, SER660A, SER668A, SER669A, SER682A, SER693A, SER702A, SER707A, SER713A, SER721A, SER81O, THR110O, THR117O, THR146O, THR34O, THR502A, THR519A, THR530A, THR620A, THR646A, THR650A, THR656A, THR659A, THR765A, TRP513A, TRP645A, TYR138O, TYR536A, TYR624A, TYR626A, TYR627A, TYR632A, TYR679A, TYR704A, TYR705A, TYR745A, TYR99O, VAL108O, VAL121O, VAL136O, VAL142O, VAL35O, VAL516A, VAL517A, VAL529A, VAL676A, VAL678A, VAL694A, VAL760A, VAL91O
• B-C: ALA742B, ASN480C, ASN639B, ASN675B, ASP448C, GLN376B, GLN377B, GLN740B, GLU381B, GLU425C, GLU449C, GLU482C, GLU744B, GLY375B, GLY429C, GLY483C, GLY568C, GLY638B, ILE426C, LEU378B, LEU485C, LYS382B, LYS423C, LYS424C, LYS431C, LYS486C, LYS565C, LYS640B, LYS680B, LYS746B, PRO743B, SER674B, THR567C, THR570C, TYR432C, TYR433C, TYR566C, TYR569C, VAL484C, VAL676B
• B-P: ALA102P, ALA10P, ALA128P, ALA147P, ALA15P, ALA652B, ALA661B, ALA698B, ALA708B, ALA88P, ARG106P, ARG126P, ARG37P, ARG540B, ARG630B, ARG671B, ARG672B, ARG718B, ARG724B, ARG755B, ARG86P, ARG90P, ASN111P, ASN137P, ASN42P, ASN518B, ASN521B, ASN531B, ASN618B, ASN629B, ASN633B, ASN655B, ASN666B, ASN706B, ASN709B, ASN97P, ASP122P, ASP129P, ASP131P, ASP133P, ASP20P, ASP22P, ASP24P, ASP514B, ASP623B, ASP647B, ASP681B, ASP703B, ASP80P, ASP93P, ASP95P, GLN123P, GLN135P, GLN143P, GLN41P, GLN507B, GLN526B, GLN581B, GLN714B, GLN759B, GLN767B, GLN8P, GLU114P, GLU11P, GLU120P, GLU127P, GLU139P, GLU140P, GLU14P, GLU31P, GLU503B, GLU524B, GLU539B, GLU584B, GLU616B, GLU662B, GLU692B, GLU6P, GLU715B, GLU7P, GLU82P, GLU83P, GLU84P, GLU87P, GLY113P, GLY132P, GLY134P, GLY23P, GLY40P, GLY528B, GLY537B, GLY621B, GLY677B, GLY699B, GLY96P, GLY98P, HIS107P, HIS710B, HIS766B, ILE100P, ILE125P, ILE130P, ILE504B, ILE508B, ILE534B, ILE538B, ILE619B, ILE649B, ILE654B, ILE657B, ILE664B, ILE670B, ILE697B, ILE711B, ILE720B, ILE722B, ILE85P, ILE9P, LEU105P, LEU112P, LEU116P, LEU18P, LEU39P, LEU501B, LEU523B, LEU532B, LEU533B, LEU625B, LEU667B, LEU762B, LEU763B, LEU764B, LYS115P, LYS13P, LYS148P, LYS21P, LYS505B, LYS506B, LYS525B, LYS527B, LYS535B, LYS541B, LYS622B, LYS634B, LYS651B, LYS653B, LYS665B, LYS690B, LYS691B, LYS695B, LYS696B, LYS716B, LYS717B, LYS719B, LYS94P, MET109P, MET124P, MET144P, MET145P, MET36P, PHE12P, PHE141P, PHE16P, PHE19P, PHE628B, PHE65P, PHE663B, PHE688B, PHE712B, PHE89P, PHE92P, PRO520B, PRO648B, PRO658B, SER101P, SER17P, SER38P, SER500B, SER522B, SER660B, SER668B, SER669B, SER682B, SER693B, SER702B, SER707B, SER713B, SER721B, SER81P, THR110P, THR117P, THR146P, THR34P, THR502B, THR519B, THR530B, THR620B, THR646B, THR650B, THR656B, THR659B, THR765B, TRP513B, TRP645B, TYR138P, TYR536B, TYR624B, TYR626B, TYR627B, TYR632B, TYR679B, TYR704B, TYR705B, TYR745B, TYR99P, VAL108P, VAL121P, VAL136P, VAL142P, VAL35P, VAL516B, VAL517B, VAL529B, VAL676B, VAL678B, VAL694B, VAL760B, VAL91P
• C-D: ALA742C, ASN480D, ASN639C, ASN675C, ASP448D, GLN377C, GLN740C, GLU425D, GLU449D, GLU482D, GLU744C, GLY429D, GLY483D, GLY568D, GLY638C, ILE426D, LEU378C, LEU485D, LYS382C, LYS423D, LYS424D, LYS431D, LYS486D, LYS565D, LYS640C, LYS680C, LYS746C, PRO743C, SER674C, THR567D, THR570D, TYR432D, TYR433D, TYR566D, TYR569D, VAL484D, VAL676C
• C-Q: ALA102Q, ALA10Q, ALA128Q, ALA147Q, ALA15Q, ALA652C, ALA661C, ALA698C, ALA708C, ALA88Q, ARG106Q, ARG126Q, ARG37Q, ARG540C, ARG630C, ARG671C, ARG672C, ARG718C, ARG724C, ARG755C, ARG86Q, ARG90Q, ASN111Q, ASN137Q, ASN42Q, ASN518C, ASN521C, ASN531C, ASN618C, ASN629C, ASN633C, ASN655C, ASN666C, ASN706C, ASN709C, ASN97Q, ASP122Q, ASP129Q, ASP131Q, ASP133Q, ASP20Q, ASP22Q, ASP24Q, ASP514C, ASP623C, ASP647C, ASP681C, ASP703C, ASP80Q, ASP93Q, ASP95Q, GLN123Q, GLN135Q, GLN143Q, GLN41Q, GLN507C, GLN510C, GLN526C, GLN581C, GLN714C, GLN759C, GLN767C, GLN8Q, GLU114Q, GLU11Q, GLU120Q, GLU127Q, GLU139Q, GLU140Q, GLU14Q, GLU31Q, GLU503C, GLU524C, GLU539C, GLU584C, GLU616C, GLU662C, GLU692C, GLU6Q, GLU715C, GLU7Q, GLU82Q, GLU83Q, GLU84Q, GLU87Q, GLY113Q, GLY132Q, GLY134Q, GLY23Q, GLY40Q, GLY528C, GLY537C, GLY621C, GLY677C, GLY699C, GLY96Q, GLY98Q, HIS107Q, HIS710C, HIS766C, ILE100Q, ILE125Q, ILE130Q, ILE504C, ILE508C, ILE534C, ILE538C, ILE619C, ILE649C, ILE654C, ILE657C, ILE664C, ILE670C, ILE697C, ILE711C, ILE720C, ILE722C, ILE85Q, ILE9Q, LEU105Q, LEU112Q, LEU116Q, LEU18Q, LEU39Q, LEU501C, LEU523C, LEU532C, LEU533C, LEU625C, LEU667C, LEU762C, LEU763C, LEU764C, LYS115Q, LYS13Q, LYS148Q, LYS21Q, LYS505C, LYS506C, LYS525C, LYS527C, LYS535C, LYS541C, LYS622C, LYS634C, LYS651C, LYS653C, LYS665C, LYS690C, LYS691C, LYS695C, LYS696C, LYS716C, LYS717C, LYS719C, LYS94Q, MET109Q, MET124Q, MET144Q, MET145Q, MET36Q, PHE12Q, PHE141Q, PHE16Q, PHE19Q, PHE628C, PHE65Q, PHE663C, PHE688C, PHE712C, PHE89Q, PHE92Q, PRO520C, PRO648C, PRO658C, SER101Q, SER17Q, SER38Q, SER500C, SER522C, SER660C, SER668C, SER669C, SER682C, SER693C, SER702C, SER707C, SER713C, SER721C, SER81Q, THR110Q, THR117Q, THR146Q, THR34Q, THR502C, THR519C, THR530C, THR620C, THR646C, THR650C, THR656C, THR659C, THR765C, TRP513C, TRP645C, TYR138Q, TYR536C, TYR624C, TYR626C, TYR627C, TYR632C, TYR679C, TYR704C, TYR705C, TYR745C, TYR99Q, VAL108Q, VAL121Q, VAL136Q, VAL142Q, VAL35Q, VAL516C, VAL517C, VAL529C, VAL676C, VAL678C, VAL694C, VAL760C, VAL91Q
• D-E: ALA742D, ASN480E, ASN639D, ASN675D, ASP448E, GLN377D, GLN740D, GLU425E, GLU449E, GLU482E, GLU744D, GLY429E, GLY483E, GLY568E, GLY638D, ILE426E, LEU378D, LEU485E, LYS382D, LYS423E, LYS424E, LYS431E, LYS486E, LYS565E, LYS640D, LYS680D, LYS746D, PRO743D, SER674D, THR567E, THR570E, TYR432E, TYR433E, TYR566E, TYR569E, VAL481E, VAL484E, VAL676D
• D-R: ALA102R, ALA10R, ALA128R, ALA147R, ALA15R, ALA652D, ALA661D, ALA698D, ALA708D, ALA88R, ARG106R, ARG126R, ARG37R, ARG540D, ARG630D, ARG671D, ARG672D, ARG718D, ARG724D, ARG755D, ARG86R, ARG90R, ASN111R, ASN137R, ASN42R, ASN518D, ASN521D, ASN531D, ASN618D, ASN629D, ASN633D, ASN655D, ASN666D, ASN706D, ASN709D, ASN97R, ASP122R, ASP129R, ASP131R, ASP133R, ASP20R, ASP22R, ASP24R, ASP514D, ASP623D, ASP647D, ASP681D, ASP703D, ASP80R, ASP93R, ASP95R, GLN123R, GLN135R, GLN143R, GLN41R, GLN507D, GLN510D, GLN526D, GLN581D, GLN714D, GLN759D, GLN767D, GLN8R, GLU114R, GLU11R, GLU120R, GLU127R, GLU139R, GLU140R, GLU14R, GLU31R, GLU503D, GLU524D, GLU539D, GLU584D, GLU616D, GLU662D, GLU692D, GLU6R, GLU715D, GLU7R, GLU82R, GLU83R, GLU84R, GLU87R, GLY113R, GLY132R, GLY134R, GLY23R, GLY40R, GLY528D, GLY537D, GLY621D, GLY677D, GLY699D, GLY96R, GLY98R, HIS107R, HIS710D, HIS766D, ILE100R, ILE125R, ILE130R, ILE504D, ILE508D, ILE534D, ILE538D, ILE619D, ILE649D, ILE654D, ILE657D, ILE664D, ILE670D, ILE697D, ILE711D, ILE720D, ILE722D, ILE85R, ILE9R, LEU105R, LEU112R, LEU116R, LEU18R, LEU39R, LEU501D, LEU523D, LEU532D, LEU533D, LEU625D, LEU667D, LEU762D, LEU763D, LEU764D, LYS115R, LYS13R, LYS148R, LYS21R, LYS505D, LYS506D, LYS525D, LYS527D, LYS535D, LYS541D, LYS622D, LYS634D, LYS651D, LYS653D, LYS665D, LYS690D, LYS691D, LYS695D, LYS696D, LYS716D, LYS717D, LYS719D, LYS94R, MET109R, MET124R, MET144R, MET145R, MET36R, PHE12R, PHE141R, PHE16R, PHE19R, PHE628D, PHE65R, PHE663D, PHE688D, PHE712D, PHE89R, PHE92R, PRO520D, PRO648D, PRO658D, SER101R, SER17R, SER38R, SER500D, SER522D, SER660D, SER668D, SER669D, SER682D, SER693D, SER702D, SER707D, SER713D, SER721D, SER81R, THR110R, THR117R, THR146R, THR34R, THR502D, THR519D, THR530D, THR620D, THR646D, THR650D, THR656D, THR659D, THR765D, TRP513D, TRP645D, TYR138R, TYR536D, TYR624D, TYR626D, TYR627D, TYR632D, TYR679D, TYR704D, TYR705D, TYR745D, TYR99R, VAL108R, VAL121R, VAL136R, VAL142R, VAL35R, VAL516D, VAL517D, VAL529D, VAL676D, VAL678D, VAL694D, VAL760D, VAL91R
• E-F: ALA742E, ASN480F, ASN639E, ASN675E, ASP448F, GLN377E, GLN740E, GLU425F, GLU449F, GLU482F, GLU744E, GLY429F, GLY483F, GLY568F, GLY638E, ILE426F, LEU378E, LEU485F, LYS382E, LYS423F, LYS424F, LYS431F, LYS486F, LYS565F, LYS640E, LYS680E, LYS746E, PRO743E, SER674E, THR567F, THR570F, TYR432F, TYR433F, TYR566F, TYR569F, VAL481F, VAL484F, VAL676E
• E-S: ALA102S, ALA10S, ALA128S, ALA147S, ALA15S, ALA652E, ALA661E, ALA698E, ALA708E, ALA88S, ARG106S, ARG126S, ARG37S, ARG540E, ARG630E, ARG671E, ARG672E, ARG718E, ARG724E, ARG755E, ARG86S, ARG90S, ASN111S, ASN137S, ASN42S, ASN518E, ASN521E, ASN531E, ASN618E, ASN629E, ASN633E, ASN655E, ASN666E, ASN706E, ASN709E, ASN97S, ASP122S, ASP129S, ASP131S, ASP133S, ASP20S, ASP22S, ASP24S, ASP514E, ASP623E, ASP647E, ASP681E, ASP703E, ASP80S, ASP93S, ASP95S, GLN123S, GLN135S, GLN143S, GLN41S, GLN507E, GLN526E, GLN581E, GLN714E, GLN759E, GLN767E, GLN8S, GLU114S, GLU11S, GLU120S, GLU127S, GLU139S, GLU140S, GLU14S, GLU31S, GLU503E, GLU524E, GLU539E, GLU584E, GLU616E, GLU662E, GLU692E, GLU6S, GLU715E, GLU7S, GLU82S, GLU83S, GLU84S, GLU87S, GLY113S, GLY132S, GLY134S, GLY23S, GLY40S, GLY528E, GLY537E, GLY621E, GLY677E, GLY699E, GLY96S, GLY98S, HIS107S, HIS710E, HIS766E, ILE100S, ILE125S, ILE130S, ILE504E, ILE508E, ILE534E, ILE538E, ILE619E, ILE649E, ILE654E, ILE657E, ILE664E, ILE670E, ILE697E, ILE711E, ILE720E, ILE722E, ILE85S, ILE9S, LEU105S, LEU112S, LEU116S, LEU18S, LEU39S, LEU501E, LEU523E, LEU532E, LEU533E, LEU625E, LEU667E, LEU762E, LEU763E, LEU764E, LYS115S, LYS13S, LYS148S, LYS21S, LYS505E, LYS506E, LYS525E, LYS527E, LYS535E, LYS541E, LYS622E, LYS634E, LYS651E, LYS653E, LYS665E, LYS690E, LYS691E, LYS695E, LYS696E, LYS716E, LYS717E, LYS719E, LYS94S, MET109S, MET124S, MET144S, MET145S, MET36S, PHE12S, PHE141S, PHE16S, PHE19S, PHE628E, PHE65S, PHE663E, PHE688E, PHE712E, PHE89S, PHE92S, PRO520E, PRO648E, PRO658E, SER101S, SER17S, SER38S, SER500E, SER522E, SER660E, SER668E, SER669E, SER682E, SER693E, SER702E, SER707E, SER713E, SER721E, SER81S, THR110S, THR117S, THR146S, THR34S, THR502E, THR519E, THR530E, THR620E, THR646E, THR650E, THR656E, THR659E, THR765E, TRP513E, TRP645E, TYR138S, TYR536E, TYR624E, TYR626E, TYR627E, TYR632E, TYR679E, TYR704E, TYR705E, TYR745E, TYR99S, VAL108S, VAL121S, VAL136S, VAL142S, VAL35S, VAL516E, VAL517E, VAL529E, VAL676E, VAL678E, VAL694E, VAL760E, VAL91S
• F-T: ALA102T, ALA10T, ALA128T, ALA147T, ALA15T, ALA652F, ALA661F, ALA698F, ALA708F, ALA88T, ARG106T, ARG126T, ARG37T, ARG540F, ARG630F, ARG671F, ARG672F, ARG718F, ARG724F, ARG755F, ARG86T, ARG90T, ASN111T, ASN137T, ASN42T, ASN518F, ASN521F, ASN531F, ASN618F, ASN629F, ASN633F, ASN655F, ASN666F, ASN706F, ASN709F, ASN97T, ASP122T, ASP129T, ASP131T, ASP133T, ASP20T, ASP22T, ASP24T, ASP514F, ASP623F, ASP647F, ASP681F, ASP703F, ASP80T, ASP93T, ASP95T, GLN123T, GLN135T, GLN143T, GLN41T, GLN507F, GLN526F, GLN581F, GLN714F, GLN759F, GLN767F, GLN8T, GLU114T, GLU11T, GLU120T, GLU127T, GLU139T, GLU140T, GLU14T, GLU31T, GLU503F, GLU524F, GLU539F, GLU584F, GLU616F, GLU662F, GLU692F, GLU6T, GLU715F, GLU7T, GLU82T, GLU83T, GLU84T, GLU87T, GLY113T, GLY132T, GLY134T, GLY23T, GLY40T, GLY528F, GLY537F, GLY621F, GLY677F, GLY699F, GLY96T, GLY98T, HIS107T, HIS710F, HIS766F, ILE100T, ILE125T, ILE130T, ILE504F, ILE508F, ILE534F, ILE538F, ILE619F, ILE649F, ILE654F, ILE657F, ILE664F, ILE670F, ILE697F, ILE711F, ILE720F, ILE722F, ILE85T, ILE9T, LEU105T, LEU112T, LEU116T, LEU18T, LEU39T, LEU501F, LEU523F, LEU532F, LEU533F, LEU625F, LEU667F, LEU762F, LEU763F, LEU764F, LYS115T, LYS13T, LYS148T, LYS21T, LYS505F, LYS506F, LYS525F, LYS527F, LYS535F, LYS541F, LYS622F, LYS634F, LYS651F, LYS653F, LYS665F, LYS690F, LYS691F, LYS695F, LYS696F, LYS716F, LYS717F, LYS719F, LYS94T, MET109T, MET124T, MET144T, MET145T, MET36T, PHE12T, PHE141T, PHE16T, PHE19T, PHE628F, PHE65T, PHE663F, PHE688F, PHE712F, PHE89T, PHE92T, PRO520F, PRO648F, PRO658F, SER101T, SER17T, SER38T, SER500F, SER522F, SER660F, SER668F, SER669F, SER682F, SER693F, SER702F, SER707F, SER713F, SER721F, SER81T, THR110T, THR117T, THR146T, THR34T, THR502F, THR519F, THR530F, THR620F, THR646F, THR650F, THR656F, THR659F, THR765F, TRP513F, TRP645F, TYR138T, TYR536F, TYR624F, TYR626F, TYR627F, TYR632F, TYR679F, TYR704F, TYR705F, TYR745F, TYR99T, VAL108T, VAL121T, VAL136T, VAL142T, VAL35T, VAL516F, VAL517F, VAL529F, VAL676F, VAL678F, VAL694F, VAL760F, VAL91T