2J8S

drug export pathway of multidrug exporter acrb revealed by darpin inhibitors

• Total interactions analyzed: 10
• Total true interactions: 7
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 325
  • Norm. En. per Res.: -3.1069
• Hub Node: A(4)

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	-165.9843	-35.4284	-808.331	-1009.7438	325	53	30	34913	3	42	45
A-C	-143.0658	-59.3783	-711.001	-913.4451	323	39	28	32226	5	46	46
A-D	-14.5483	-9.2436	-48.3644	-72.1564	34	4	1	2390	0	7	5
A-E	-47.8854	-10.5843	-165.796	-224.2656	92	20	0	7147	2	41	43
B-C	-141.2358	-38.3114	-629.77	-809.3171	284	39	22	28407	2	34	33
B-D	-44.336	-34.8921	-190.514	-269.7421	106	12	0	8377	3	48	44
C-E	-10.7097	-4.7706	-49.3989	-64.8792	34	6	1	2311	0	7	5

Interface residues

• A-B: ALA100A, ALA103A, ALA103B, ALA114B, ALA12A, ALA159A, ALA160A, ALA165A, ALA16A, ALA206A, ALA209A, ALA212A, ALA215A, ALA216A, ALA232A, ALA236A, ALA294A, ALA297A, ALA491A, ALA52B, ALA54B, ALA580B, ALA582B, ALA688B, ALA736B, ALA738B, ALA752B, ALA753B, ALA777B, ALA848B, ALA889B, ALA890B, ARG168A, ARG185B, ARG239A, ARG259A, ARG586B, ARG765A, ARG767A, ARG780B, ARG808B, ARG818B, ARG867B, ARG8A, ASN109A, ASN109B, ASN161A, ASN211A, ASN231A, ASN254A, ASN274B, ASN613B, ASN623B, ASN68B, ASN70B, ASN744B, ASN747B, ASN74B, ASN760A, ASN820B, ASP101A, ASP101B, ASP164A, ASP174A, ASP276B, ASP53B, ASP59B, ASP686B, ASP730B, ASP732B, ASP73B, ASP761A, ASP764A, ASP784B, ASP785B, ASP7A, ASP858B, ASP99A, ASP99B, CYS887B, GLN104A, GLN106A, GLN106B, GLN108A, GLN108B, GLN112A, GLN112B, GLN120A, GLN120B, GLN123A, GLN123B, GLN124A, GLN125A, GLN181A, GLN210A, GLN213A, GLN218A, GLN228A, GLN229A, GLN237A, GLN584B, GLN58B, GLN622B, GLN63B, GLN67B, GLN687B, GLN726B, GLN733B, GLN737B, GLU121B, GLU130A, GLU152B, GLU269B, GLU309A, GLU314A, GLU585B, GLU66B, GLU734B, GLU776B, GLU810B, GLU893B, GLU95B, GLY126A, GLY171A, GLY173A, GLY217A, GLY220A, GLY221A, GLY227A, GLY257A, GLY271B, GLY272B, GLY440B, GLY51B, GLY581B, GLY614B, GLY621B, GLY689B, GLY691B, GLY71B, GLY751B, GLY755B, GLY756B, GLY766A, GLY812B, GLY821B, GLY854B, GLY856B, GLY86B, HIS692B, ILE102A, ILE102B, ILE10A, ILE15A, ILE166A, ILE17A, ILE18A, ILE19A, ILE234A, ILE235A, ILE249A, ILE277B, ILE278B, ILE45A, ILE65B, ILE685B, ILE6A, ILE729B, ILE72B, ILE731B, ILE743B, ILE746B, ILE763A, ILE786B, ILE879B, ILE882B, ILE897B, LEU111A, LEU111B, LEU113A, LEU113B, LEU117B, LEU118A, LEU118B, LEU219A, LEU21A, LEU230A, LEU250A, LEU251A, LEU25A, LEU261A, LEU690B, LEU739B, LEU750B, LEU75B, LEU782B, LEU822B, LEU851B, LEU876B, LEU886B, LEU888B, LEU891B, LEU92B, LYS110B, LYS131A, LYS163A, LYS208A, LYS226A, LYS248A, LYS252A, LYS29A, LYS312A, LYS55B, LYS589B, LYS728B, LYS735B, LYS769A, LYS770A, LYS778B, LYS950B, MET115A, MET115B, MET162A, MET313A, MET447B, MET69B, MET76B, MET774B, MET781B, MET78B, PHE11A, PHE316A, PHE317A, PHE458B, PHE4A, PHE5A, PHE727B, PHE762A, PHE801B, PHE885B, PHE94B, PRO116A, PRO116B, PRO119B, PRO223A, PRO224A, PRO315A, PRO318A, PRO50B, PRO579B, PRO725B, PRO783B, PRO814B, PRO823B, PRO852B, PRO898B, PRO9A, SER128A, SER132A, SER167A, SER170A, SER233A, SER258A, SER46A, SER742B, SER775B, SER807B, SER813B, SER849B, SER84B, SER894B, SER896B, THR169A, THR205A, THR222A, THR238A, THR241A, THR295A, THR495A, THR56B, THR583B, THR60B, THR62B, THR724B, THR748B, THR853B, THR85B, TRP13A, TRP187B, TRP754B, TRP809B, TRP859B, TRP895B, TYR157A, TYR275B, TYR49B, TYR758A, TYR779B, TYR77B, TYR811B, TYR819B, TYR857B, TYR864B, TYR892B, VAL105A, VAL105B, VAL107A, VAL107B, VAL122A, VAL122B, VAL127A, VAL129A, VAL14A, VAL172A, VAL175A, VAL214A, VAL225A, VAL253A, VAL260A, VAL57B, VAL61B, VAL64B, VAL768A, VAL855B, VAL883B
• A-C: ALA100C, ALA103A, ALA103C, ALA114A, ALA12C, ALA159C, ALA160C, ALA165C, ALA16C, ALA206C, ALA209C, ALA212C, ALA215C, ALA216C, ALA22C, ALA232C, ALA236C, ALA294C, ALA297C, ALA384C, ALA385C, ALA47C, ALA52A, ALA54A, ALA580A, ALA582A, ALA688A, ALA736A, ALA738A, ALA752A, ALA753A, ALA777A, ALA889A, ALA890A, ARG168C, ARG185A, ARG239C, ARG259C, ARG586A, ARG765C, ARG767C, ARG780A, ARG808A, ARG818A, ARG8C, ASN109A, ASN109C, ASN161C, ASN211C, ASN231C, ASN274A, ASN613A, ASN623A, ASN68A, ASN70A, ASN744A, ASN747A, ASN74A, ASN760C, ASN820A, ASP101A, 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, GLN120A, GLN120C, GLN123A, GLN123C, GLN124C, GLN125C, GLN181C, GLN210C, GLN213C, GLN218C, GLN228C, GLN229C, GLN237C, GLN584A, GLN588A, GLN58A, GLN622A, GLN63A, GLN67A, GLN687A, GLN726A, GLN733A, GLN737A, GLU121A, GLU130C, GLU152A, GLU269A, GLU273A, GLU309C, GLU314C, GLU585A, GLU66A, GLU683A, GLU734A, GLU776A, GLU810A, GLU893A, GLU95A, GLY126C, GLY171C, GLY173C, GLY217C, GLY220C, GLY221C, GLY227C, GLY257C, GLY271A, GLY272A, GLY51A, GLY581A, GLY614A, GLY621A, GLY689A, GLY691A, GLY71A, GLY751A, GLY755A, GLY756A, GLY766C, GLY812A, GLY821A, GLY854A, GLY856A, GLY86A, HIS692A, ILE102A, ILE102C, ILE10C, ILE15C, ILE166C, ILE17C, ILE18C, ILE19C, ILE207C, ILE234C, ILE235C, ILE249C, ILE277A, ILE278A, ILE45C, ILE65A, ILE685A, ILE729A, ILE72A, ILE731A, ILE743A, ILE746A, ILE763C, ILE786A, ILE879A, ILE882A, ILE897A, LEU111C, LEU113A, LEU117A, LEU118A, LEU219C, LEU21C, LEU230C, LEU250C, LEU251C, LEU25C, LEU261C, LEU488C, LEU690A, LEU750A, LEU75A, LEU782A, LEU822A, LEU851A, LEU876A, LEU886A, LEU888A, LEU891A, LEU92A, LYS110A, LYS131C, LYS163C, LYS208C, LYS226C, LYS248C, LYS252C, LYS29C, LYS312C, LYS55A, LYS728A, LYS735A, LYS769C, LYS770C, LYS778A, MET115A, MET115C, MET162C, MET20C, MET313C, MET447A, MET69A, MET76A, MET774A, MET781A, MET78A, PHE11C, PHE316C, PHE317C, PHE458A, PHE4C, PHE5C, PHE727A, PHE762C, PHE801A, PHE885A, PRO116A, PRO119A, PRO223C, PRO224C, PRO315C, PRO318C, PRO455A, PRO50A, PRO725A, PRO783A, PRO814A, PRO823A, PRO852A, PRO898A, PRO9C, SER128C, SER167C, SER170C, SER233C, SER258C, SER46C, SER742A, SER775A, SER805A, SER806A, SER807A, SER813A, SER849A, SER84A, SER875A, SER880A, SER894A, SER896A, THR169C, THR205C, THR222C, THR238C, THR241C, THR295C, THR44C, THR56A, THR583A, THR60A, THR62A, THR724A, THR748A, THR853A, THR85A, THR98A, TRP13C, TRP187A, TRP754A, TRP809A, TRP859A, TRP895A, TYR157C, TYR275A, TYR49A, TYR758C, TYR779A, TYR77A, TYR811A, TYR819A, TYR857A, TYR864A, TYR892A, VAL105A, VAL105C, VAL122C, VAL127C, VAL129C, VAL14C, VAL172C, VAL175C, VAL214C, VAL225C, VAL253C, VAL43C, VAL57A, VAL61A, VAL64A, VAL768C, VAL855A, VAL883A, VAL884A
• A-D: ALA232A, ARG123D, ARG259A, ARG263A, ASN122D, ASN155D, ASN156D, ASN158D, ASN231A, ASP151D, ASP44D, GLN228A, GLN229A, GLU159D, GLU244A, GLU245A, GLY124D, GLY157D, GLY247A, GLY47D, ILE152D, ILE154D, ILE249A, LEU219A, LEU230A, LEU250A, LEU261A, LEU79D, LYS147D, LYS248A, SER153D, THR78D, VAL45D, VAL46D
• A-E: ALA24E, ALA580A, ALA704A, ALA736A, ALA803A, ARG123E, ARG23E, ARG26E, ARG586A, ARG699A, ARG808A, ASN112E, ASN122E, ASN155E, ASN700A, ASP110E, ASP111E, ASP143E, ASP151E, ASP44E, ASP660A, ASP723A, ASP730A, ASP732A, ASP77E, ASP784A, GLN697A, GLN726A, GLU20E, GLU693A, GLU722A, GLU734A, GLU810A, GLY113E, GLY25E, GLY47E, GLY581A, GLY80E, GLY812A, HIS52E, HIS59E, HIS692A, HIS85E, HIS89E, HIS92E, ILE114E, ILE729A, ILE731A, ILE786A, LEU119E, LEU19E, LEU53E, LEU721A, LEU739A, LEU782A, LEU79E, LEU86E, LYS144E, LYS147E, LYS16E, LYS17E, LYS659A, LYS728A, LYS735A, PHE145E, PHE727A, PHE801A, PHE804A, PHE90E, PRO579A, PRO725A, PRO783A, PRO800A, PRO814A, SER802A, SER805A, SER806A, SER807A, SER813A, SER81E, THR583A, THR696A, THR724A, THR78E, TRP48E, TRP57E, TRP809A, TYR56E, TYR76E, TYR811A, VAL45E, VAL46E
• B-C: ALA100B, ALA103B, ALA103C, ALA114C, ALA12B, ALA159B, ALA160B, ALA165B, ALA16B, ALA206B, ALA209B, ALA212B, ALA215B, ALA216B, ALA22B, ALA232B, ALA236B, ALA294B, ALA491B, ALA52C, ALA54C, ALA580C, ALA582C, ALA688C, ALA738C, ALA752C, ALA753C, ALA777C, ALA889C, ALA890C, ARG168B, ARG185C, ARG239B, ARG259B, ARG586C, ARG765B, ARG767B, ARG780C, ARG808C, ARG818C, ARG8B, ASN109B, ASN109C, ASN211B, ASN231B, ASN254B, ASN274C, ASN613C, ASN623C, ASN68C, ASN70C, ASN744C, ASN747C, ASN74C, ASN760B, ASN820C, ASP101B, ASP101C, ASP164B, ASP174B, ASP276C, ASP53C, ASP59C, ASP730C, ASP732C, ASP73C, ASP761B, ASP764B, ASP784C, ASP785C, ASP7B, ASP99B, CYS887C, GLN104B, GLN104C, GLN106B, GLN106C, GLN108B, GLN108C, GLN112B, GLN112C, GLN120B, GLN120C, GLN123B, GLN123C, GLN124B, GLN125B, GLN176B, GLN181B, GLN210B, GLN213B, GLN218B, GLN228B, GLN229B, GLN237B, GLN584C, GLN588C, GLN58C, GLN622C, GLN63C, GLN67C, GLN687C, GLN726C, GLN733C, GLN737C, GLU121C, GLU130B, GLU152C, GLU269C, GLU273B, GLU273C, GLU585C, GLU66C, GLU734C, GLU776C, GLU810C, GLU893C, GLY126B, GLY171B, GLY173B, GLY217B, GLY220B, GLY221B, GLY227B, GLY271C, GLY272C, GLY296B, GLY51C, GLY581C, GLY614C, GLY621C, GLY689C, GLY71C, GLY751C, GLY755C, GLY756C, GLY766B, GLY812C, GLY821C, GLY854C, ILE102B, ILE102C, ILE10B, ILE15B, ILE166B, ILE17B, ILE18B, ILE19B, ILE234B, ILE235B, ILE249B, ILE277C, ILE278C, ILE291B, ILE45B, ILE685C, ILE729C, ILE72C, ILE731C, ILE743C, ILE746C, ILE763B, ILE786C, ILE879C, ILE882C, LEU111B, LEU111C, LEU113C, LEU117C, LEU118C, LEU219B, LEU21B, LEU230B, LEU240B, LEU250B, LEU251B, LEU25B, LEU261B, LEU293B, LEU750C, LEU75C, LEU782C, LEU822C, LEU886C, LEU888C, LEU891C, LYS110C, LYS131B, LYS163B, LYS208B, LYS226B, LYS248B, LYS252B, LYS292B, LYS312B, LYS55C, LYS728C, LYS735C, LYS769B, LYS770B, LYS778C, MET115B, MET115C, MET69C, MET774C, MET781C, MET78C, PHE11B, PHE316B, PHE458C, PHE4B, PHE5B, PHE727C, PHE762B, PHE801C, PHE885C, PRO116C, PRO119C, PRO223B, PRO224B, PRO50C, PRO725C, PRO783C, PRO814C, PRO823C, PRO898C, PRO9B, SER128B, SER167B, SER233B, SER46B, SER775C, SER807C, SER84C, SER894C, SER896C, THR169B, THR205B, THR222B, THR238B, THR241B, THR295B, THR44B, THR56C, THR583C, THR60C, THR724C, THR748C, THR749C, THR85C, TRP13B, TRP187C, TRP754C, TRP809C, TRP895C, TYR275C, TYR49C, TYR758B, TYR779C, TYR811C, TYR819C, TYR892C, VAL105B, VAL105C, VAL107B, VAL107C, VAL122B, VAL122C, VAL127B, VAL127C, VAL129B, VAL129C, VAL14B, VAL172B, VAL175B, VAL214B, VAL225B, VAL253B, VAL43B, VAL57C, VAL61C, VAL64C, VAL768B, VAL883C
• B-D: ALA24D, ALA580B, ALA582B, ALA661B, ALA704B, ALA736B, ALA803B, ARG123D, ARG23D, ARG26D, ARG586B, ARG699B, ARG808B, ASN112D, ASN122D, ASN155D, ASN700B, ASP110D, ASP111D, ASP13D, ASP143D, ASP151D, ASP44D, ASP660B, ASP723B, ASP730B, ASP732B, ASP77D, ASP784B, GLN577B, GLN697B, GLN726B, GLN733B, GLU20D, GLU693B, GLU722B, GLU734B, GLU810B, GLY113D, GLY11D, GLY146D, GLY15D, GLY25D, GLY47D, GLY581B, GLY58D, GLY80D, GLY812B, HIS52D, HIS59D, HIS692B, HIS85D, HIS89D, HIS92D, ILE114D, ILE729B, ILE731B, ILE786B, LEU119D, LEU14D, LEU19D, LEU53D, LEU578B, LEU721B, LEU739B, LEU782B, LEU79D, LEU86D, LYS144D, LYS147D, LYS16D, LYS17D, LYS659B, LYS694B, LYS728B, LYS735B, MET662B, PHE145D, PHE727B, PHE801B, PHE804B, PHE90D, PRO579B, PRO725B, PRO783B, PRO800B, PRO814B, SER12D, SER802B, SER805B, SER806B, SER807B, SER813B, SER81D, THR583B, THR696B, THR724B, THR78D, TRP48D, TRP57D, TRP809B, TYR56D, TYR76D, TYR811B, VAL45D, VAL46D
• C-E: ALA232C, ARG123E, ARG259C, ARG263C, ASN122E, ASN155E, ASN156E, ASN158E, ASN231C, ASP151E, ASP44E, GLN228C, GLN229C, GLU244C, GLU245C, GLY157E, GLY247C, GLY47E, ILE152E, ILE154E, ILE249C, LEU219C, LEU230C, LEU250C, LEU261C, LEU79E, LYS147E, LYS16E, LYS248C, SER153E, THR78E, VAL253C, VAL45E, VAL46E