2DHH

crystal structure of a multidrug transporter reveal a functionally rotating mechanism

• Total interactions analyzed: 3
• Total true interactions: 3
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 318
  • Norm. En. per Res.: -2.5795
• 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	-40.6191	-17.8044	-457.19	-515.6136	275	62	27	26357	0	37	36
A-C	-100.4414	-44.159	-675.672	-820.2724	318	92	30	33147	2	43	50
B-C	-57.9373	-31.0522	-616.549	-705.5385	322	64	27	31491	4	43	45

Interface residues

• A-B: ALA100A, ALA103A, ALA103B, ALA114B, ALA12A, ALA159A, ALA160A, ALA165A, ALA206A, ALA209A, ALA212A, ALA215A, ALA216A, ALA22A, ALA232A, ALA236A, ALA294A, ALA52B, ALA54B, ALA580B, ALA582B, ALA688B, ALA738B, ALA752B, ALA753B, ALA777B, ALA889B, ALA890B, ARG168A, ARG185B, ARG239A, ARG259A, ARG586B, ARG620B, ARG765A, ARG767A, ARG780B, ARG808B, ARG818B, ARG8A, ASN109A, ASN109B, ASN211A, ASN231A, ASN274B, ASN623B, ASN68B, ASN70B, ASN744B, ASN747B, ASN74B, ASN820B, ASP101A, ASP101B, ASP164A, ASP174A, ASP276B, ASP53B, ASP59B, ASP730B, ASP732B, ASP73B, ASP761A, ASP764A, ASP784B, ASP785B, ASP7A, ASP99A, CYS887B, GLN104A, GLN104B, GLN106A, GLN106B, GLN108A, GLN108B, GLN112A, GLN112B, GLN120A, GLN120B, GLN123A, GLN123B, GLN124A, GLN124B, GLN125A, GLN181A, GLN210A, GLN213A, GLN218A, GLN228A, GLN229A, GLN237A, GLN584B, GLN58B, GLN622B, GLN63B, GLN67B, GLN726B, GLN733B, GLN737B, GLU121B, GLU130A, GLU152B, GLU273A, GLU273B, GLU309A, GLU585B, GLU66B, GLU734B, GLU776B, GLU810B, GLU893B, GLY126A, GLY171A, GLY173A, GLY217A, GLY220A, GLY221A, GLY227A, GLY271B, GLY272B, GLY296A, GLY51B, GLY581B, GLY621B, GLY71B, GLY751B, GLY755B, GLY756B, GLY766A, GLY812B, GLY821B, ILE102A, ILE102B, ILE10A, ILE15A, ILE166A, ILE17A, ILE18A, ILE234A, ILE235A, ILE249A, ILE277B, ILE278B, ILE45A, ILE729B, ILE72B, ILE731B, ILE743B, ILE746B, ILE763A, ILE786B, ILE879B, ILE882B, ILE897B, LEU111A, LEU111B, LEU113B, LEU117B, LEU118B, LEU219A, LEU21A, LEU230A, LEU240A, LEU250A, LEU251A, LEU25A, LEU261A, LEU293A, LEU750B, LEU75B, LEU782B, LEU822B, LEU886B, LEU888B, LEU891B, LYS110A, LYS110B, LYS131A, LYS163A, LYS208A, LYS226A, LYS252A, LYS292A, LYS29A, LYS55B, LYS589B, LYS728B, LYS735B, LYS769A, LYS770A, LYS778B, LYS950B, MET115B, MET447B, MET69B, MET774B, MET781B, MET78B, PHE11A, PHE316A, PHE458B, PHE459B, PHE5A, PHE727B, PHE801B, PHE885B, PHE899B, PRO116A, PRO116B, PRO119B, PRO223A, PRO224A, PRO50B, PRO725B, PRO783B, PRO814B, PRO823B, PRO898B, PRO9A, SER128A, SER167A, SER233A, SER46A, SER757B, SER775B, SER807B, SER813B, SER84B, SER894B, SER896B, THR169A, THR205A, THR222A, THR238A, THR295A, THR44A, THR56B, THR583B, THR60B, THR724B, THR748B, THR749B, THR85B, TRP13A, TRP187B, TRP754B, TRP809B, TRP895B, TYR275B, TYR49B, TYR758A, TYR772B, TYR779B, TYR811B, TYR819B, TYR892B, VAL105A, VAL105B, VAL107A, VAL122A, VAL122B, VAL127A, VAL129A, VAL14A, VAL172A, VAL175A, VAL214A, VAL225A, VAL253A, VAL57B, VAL61B, VAL64B, VAL768A, VAL883B, VAL884B
• A-C: ALA100C, ALA103A, ALA114A, ALA12C, ALA159C, ALA160C, ALA165C, ALA16C, ALA206C, ALA209C, ALA212C, ALA215C, ALA216C, ALA232C, ALA236C, ALA294C, ALA297C, ALA311C, ALA52A, ALA54A, ALA580A, ALA582A, ALA688A, ALA736A, ALA738A, ALA752A, ALA753A, ALA777A, ALA848A, ALA878A, ALA889A, ALA890A, ARG168C, ARG185A, ARG239C, ARG259C, ARG586A, ARG765C, ARG767C, ARG780A, ARG808A, ARG818A, ARG8C, ASN109A, ASN109C, ASN161C, ASN211C, ASN231C, ASN254C, ASN274A, ASN623A, ASN68A, ASN70A, ASN744A, ASN747A, ASN74A, ASN760C, ASN820A, ASP101C, ASP164C, ASP174C, ASP276A, ASP53A, ASP59A, ASP686A, ASP730A, ASP732A, ASP73A, ASP761C, ASP764C, ASP784A, ASP785A, ASP7C, ASP83A, ASP858A, ASP99A, ASP99C, CYS887A, GLN104C, GLN106A, GLN106C, GLN108A, GLN108C, GLN112A, GLN112C, GLN120A, GLN120C, GLN123A, GLN123C, GLN124C, GLN125C, GLN181C, GLN210C, GLN213C, GLN218C, GLN228C, GLN229C, GLN237C, GLN584A, GLN58A, GLN622A, GLN63A, GLN67A, GLN687A, GLN726A, GLN733A, GLN737A, GLN872A, GLU121A, GLU121C, GLU130C, GLU152A, GLU273A, GLU273C, GLU309C, GLU314C, GLU585A, GLU66A, GLU734A, GLU776A, GLU810A, GLU893A, GLU95A, GLY126C, GLY171C, GLY173C, GLY217C, GLY220C, GLY221C, GLY227C, GLY444A, GLY51A, GLY581A, GLY621A, GLY689A, GLY691A, GLY71A, GLY751A, GLY755A, GLY756A, GLY766C, GLY812A, GLY821A, GLY854A, GLY856A, GLY86A, HIS692A, ILE102A, ILE102C, ILE10C, ILE15C, ILE166C, ILE17C, ILE18C, ILE19C, ILE234C, ILE235C, ILE249C, ILE277A, ILE278A, ILE45C, ILE65A, ILE685A, ILE729A, ILE72A, ILE731A, ILE743A, ILE746A, ILE763C, ILE786A, ILE879A, ILE882A, ILE897A, LEU111A, LEU111C, LEU113A, LEU113C, LEU117A, LEU118A, LEU219C, LEU21C, LEU230C, LEU240C, LEU250C, LEU251C, LEU25C, LEU261C, LEU28C, LEU492C, LEU690A, LEU750A, LEU75A, LEU782A, LEU822A, LEU851A, LEU876A, LEU886A, LEU888A, LEU891A, LEU92A, LYS110A, LYS131C, LYS163C, LYS208C, LYS226C, LYS252C, LYS29C, LYS312C, LYS55A, LYS589A, LYS728A, LYS735A, LYS769C, LYS770C, LYS778A, MET115A, MET115C, MET162C, MET20C, MET313C, MET447A, MET69A, MET76A, MET774A, MET781A, MET78A, PHE11C, PHE316C, PHE317C, PHE458A, PHE5C, PHE727A, PHE762C, PHE885A, PHE94A, PRO116A, PRO116C, PRO119A, PRO119C, PRO223C, PRO224C, PRO315C, PRO318C, PRO50A, PRO579A, PRO725A, PRO783A, PRO814A, PRO823A, PRO852A, PRO898A, PRO9C, SER128C, SER132C, SER167C, SER170C, SER233C, SER46C, SER742A, SER775A, SER79A, SER806A, SER807A, SER813A, SER84A, SER880A, SER894A, SER896A, THR169C, THR205C, THR222C, THR238C, THR495C, THR56A, THR583A, THR60A, THR724A, THR748A, THR853A, THR85A, TRP13C, TRP187A, TRP754A, TRP809A, TRP859A, TRP895A, TYR157C, TYR275A, TYR49A, TYR758C, TYR779A, TYR77A, TYR811A, TYR819A, TYR857A, TYR864A, TYR892A, VAL105A, VAL105C, VAL107C, VAL122C, VAL127C, VAL129C, VAL14C, VAL172C, VAL175C, VAL214C, VAL225C, VAL253C, VAL260C, VAL443A, VAL57A, VAL61A, VAL64A, VAL768C, VAL855A, VAL883A, VAL884A
• B-C: ALA100B, ALA103C, ALA114C, ALA12B, ALA159B, ALA160B, ALA165B, ALA16B, ALA206B, ALA209B, ALA212B, ALA215B, ALA216B, ALA22B, ALA232B, ALA236B, ALA26B, ALA294B, ALA297B, ALA384B, ALA451C, ALA491B, ALA52C, ALA54C, ALA580C, ALA582C, ALA688C, ALA738C, ALA752C, ALA753C, ALA777C, ALA848C, ALA878C, ALA889C, ALA890C, ARG168B, ARG185C, ARG239B, ARG259B, ARG586C, ARG765B, ARG767B, ARG780C, ARG808C, ARG818C, ARG867C, ARG8B, ASN109B, ASN109C, ASN161B, ASN211B, ASN231B, ASN274C, ASN623C, ASN68C, ASN70C, ASN744C, ASN747C, ASN74C, ASN760B, ASN820C, ASN871C, ASP101B, ASP101C, ASP164B, ASP174B, ASP276C, ASP53C, ASP59C, ASP686C, ASP730C, ASP732C, ASP73C, ASP761B, ASP764B, ASP784C, ASP785C, ASP7B, ASP858C, ASP99B, ASP99C, CYS887C, GLN104B, GLN106C, GLN108B, GLN108C, GLN112B, GLN112C, GLN120B, GLN120C, GLN123B, GLN123C, GLN124B, GLN125B, GLN181B, GLN210B, GLN213B, GLN218B, GLN228B, GLN229B, GLN237B, GLN584C, GLN58C, GLN622C, GLN63C, GLN67C, GLN687C, GLN726C, GLN733C, GLN737C, GLU121B, GLU121C, GLU130B, GLU273B, GLU273C, GLU309B, GLU314B, GLU585C, GLU66C, GLU734C, GLU776C, GLU810C, GLU893C, GLU95C, GLY126B, GLY171B, GLY173B, GLY217B, GLY220B, GLY221B, GLY227B, GLY272C, GLY296B, GLY460C, GLY51C, GLY581C, GLY621C, GLY689C, GLY691C, GLY71C, GLY751C, GLY755C, GLY756C, GLY766B, GLY812C, GLY821C, GLY854C, GLY856C, GLY86C, HIS692C, ILE102B, ILE102C, ILE10B, ILE15B, ILE166B, ILE17B, ILE18B, ILE19B, ILE207B, ILE234B, ILE235B, ILE249B, ILE277C, ILE278C, ILE45B, ILE65C, ILE685C, ILE729C, ILE72C, ILE731C, ILE743C, ILE746C, ILE763B, ILE786C, ILE879C, ILE882C, ILE90C, LEU111B, LEU113C, LEU117C, LEU118C, LEU219B, LEU21B, LEU230B, LEU240B, LEU250B, LEU251B, LEU25B, LEU28B, LEU684C, LEU690C, LEU750C, LEU75C, LEU782C, LEU822C, LEU851C, LEU876C, LEU881C, LEU886C, LEU888C, LEU891C, LEU92C, LYS110C, LYS131B, LYS163B, LYS208B, LYS226B, LYS252B, LYS29B, LYS312B, LYS55C, LYS728C, LYS769B, LYS770B, LYS778C, MET115B, MET115C, MET162B, MET20B, MET313B, MET447C, MET69C, MET76C, MET774C, MET781C, MET78C, PHE11B, PHE316B, PHE317B, PHE458C, PHE459C, PHE5B, PHE727C, PHE762B, PHE801C, PHE885C, PRO116C, PRO119C, PRO223B, PRO224B, PRO315B, PRO318B, PRO50C, PRO725C, PRO783C, PRO814C, PRO823C, PRO852C, PRO898C, PRO9B, SER128B, SER167B, SER170B, SER233B, SER46B, SER775C, SER807C, SER80C, SER813C, SER849C, SER84C, SER875C, SER880C, SER894C, SER896C, THR169B, THR205B, THR222B, THR238B, THR241B, THR295B, THR44B, THR56C, THR583C, THR60C, THR62C, THR724C, THR748C, THR749C, THR853C, THR85C, TRP13B, TRP187C, TRP754C, TRP809C, TRP859C, TRP895C, TYR157B, TYR275C, TYR49B, TYR49C, TYR758B, TYR779C, TYR77C, TYR811C, TYR819C, TYR857C, TYR864C, TYR892C, VAL105B, VAL105C, VAL107C, VAL122B, VAL122C, VAL127B, VAL129B, VAL14B, VAL172B, VAL175B, VAL214B, VAL225B, VAL253B, VAL43B, VAL443C, VAL448C, VAL57C, VAL61C, VAL64C, VAL768B, VAL855C, VAL883C, VAL884C