3CL2

n1 neuraminidase n294s + oseltamivir

• Total interactions analyzed: 28
• Total true interactions: 13
• Strongest Interaction:
  • Chains: F-G
  • Int. Res.: 159
  • Norm. En. per Res.: -3.3824
• 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	0.0	0.0	-1.2406	-1.2406	10	0	1	152	0	4	2
A-C	-58.3256	-9.0123	-426.081	-493.419	155	35	12	17995	1	30	34
A-D	-43.4952	-13.8404	-435.674	-493.0096	158	37	11	17928	2	30	31
A-H	0.0	0.0	-0.1912	-0.1912	4	0	0	32	0	1	0
B-C	-44.1509	-15.5757	-453.459	-513.1857	155	42	12	18300	2	30	34
B-D	-60.9818	-8.1012	-408.593	-477.676	155	30	12	17747	1	30	33
C-D	0.0	7.6156	-1.2169	6.3987	11	0	1	169	0	4	2
E-F	0.0	0.0	-1.1829	-1.1829	12	0	1	159	0	4	2
E-G	-62.3276	-10.1338	-418.937	-491.3984	153	28	12	17918	1	30	33
E-H	-53.6612	-12.5325	-464.222	-530.4157	160	50	13	18887	2	30	33
F-G	-51.1091	-15.586	-471.101	-537.7961	159	47	12	18990	2	30	35
F-H	-60.2737	-10.3091	-431.464	-502.0468	153	36	12	18011	1	30	33
G-H	0.0	7.5016	-1.3719	6.1297	13	0	1	180	0	4	2

Interface residues

• A-B: ASP113A, ASP113B, GLY112A, GLY112B, LEU139A, LEU139B, LYS111A, LYS111B, TYR169A, TYR169B
• A-C: ALA138C, ALA166A, ALA177C, ALA201C, ALA203C, ALA462A, ALA98A, ARG107A, ARG130C, ARG152C, ARG156C, ARG172C, ARG419A, ARG428A, ASN104A, ASN141A, ASN141C, ASN146C, ASN170A, ASN170C, ASN199C, ASN208C, ASN450A, ASP103A, ASP113A, ASP113C, ASP142C, ASP198C, ASP213C, ASP396A, ASP402A, ASP452A, ASP460A, CYS124A, CYS129A, CYS421A, CYS447A, GLN136C, GLN395A, GLN412A, GLU128A, GLU165A, GLU174C, GLU463A, GLY109A, GLY109C, GLY112A, GLY112C, GLY137C, GLY164A, GLY193C, GLY196C, GLY200C, GLY209C, GLY414A, GLY448A, GLY455A, GLY461A, HIS126A, HIS144C, HIS155C, HIS412A, ILE106A, ILE108A, ILE108C, ILE194C, ILE210C, ILE211C, ILE215C, ILE397A, ILE444A, ILE468A, LEU127A, LEU139A, LEU139C, LEU140C, LEU158C, LEU205C, LEU412A, LEU415A, LEU426A, LEU464A, LYS102A, LYS111A, LYS111C, LYS143C, LYS150C, LYS206C, LYS216C, LYS259C, LYS261C, MET159C, PHE115A, PHE115C, PHE173C, PHE410A, PHE446A, PHE466A, PHE466C, PRO154C, PRO162A, PRO167A, PRO169A, PRO169C, PRO197C, PRO412A, PRO459A, PRO465A, SER101A, SER105A, SER110A, SER110C, SER145C, SER153C, SER160C, SER168A, SER168C, SER171A, SER171C, SER175C, SER195C, SER217C, SER442A, SER443A, SER445A, SER451A, SER457A, THR135C, THR148C, THR157C, THR212C, THR214C, THR413A, THR453A, THR467A, THR467C, TRP178C, TRP438A, TRP456A, TRP458A, TRP97A, TYR100A, TYR169A, TYR169C, TYR207C, VAL114A, VAL114C, VAL116C, VAL163A, VAL176C, VAL202C, VAL204C, VAL449A, VAL454A, VAL99A
• A-D: ALA138A, ALA166D, ALA177A, ALA201A, ALA203A, ALA462D, ALA98D, ARG107D, ARG152A, ARG156A, ARG172A, ARG419D, ARG428D, ASN104D, ASN141A, ASN141D, ASN146A, ASN170A, ASN170D, ASN199A, ASN208A, ASN450D, ASN95D, ASP103D, ASP113A, ASP113D, ASP142A, ASP198A, ASP213A, ASP396D, ASP402D, ASP452D, ASP460D, CYS124D, CYS129D, CYS421D, CYS447D, GLN136A, GLN395D, GLN412D, GLU128D, GLU165D, GLU174A, GLU412D, GLU463D, GLY109A, GLY109D, GLY112A, GLY112D, GLY137A, GLY164D, GLY193A, GLY196A, GLY200A, GLY209A, GLY414D, GLY448D, GLY455D, GLY461D, HIS126D, HIS144A, HIS155A, HIS412D, ILE106D, ILE108A, ILE108D, ILE194A, ILE210A, ILE211A, ILE215A, ILE397D, ILE444D, ILE468D, LEU127D, LEU139A, LEU139D, LEU140A, LEU158A, LEU205A, LEU412D, LEU415D, LEU426D, LEU464D, LYS102D, LYS111A, LYS111D, LYS143A, LYS150A, LYS206A, LYS216A, LYS259A, LYS261A, MET159A, PHE115A, PHE115D, PHE173A, PHE410D, PHE446D, PHE466A, PHE466D, PRO154A, PRO162D, PRO167D, PRO169A, PRO169D, PRO197A, PRO412D, PRO459D, PRO465D, SER101D, SER105D, SER110A, SER110D, SER125D, SER145A, SER153A, SER160A, SER168A, SER168D, SER171A, SER171D, SER175A, SER195A, SER217A, SER442D, SER443D, SER445D, SER451D, SER457D, THR135A, THR148A, THR157A, THR212A, THR214A, THR413D, THR453D, THR467A, THR467D, TRP178A, TRP438D, TRP456D, TRP458D, TRP97D, TYR100D, TYR169A, TYR169D, TYR207A, VAL114A, VAL114D, VAL116A, VAL163D, VAL176A, VAL202A, VAL204A, VAL398D, VAL449D, VAL454D, VAL99D
• A-H: ASN234H, ASN329A, ASN369A, ASN88H
• B-C: ALA138B, ALA166C, ALA177B, ALA201B, ALA203B, ALA462C, ALA98C, ARG107C, ARG152B, ARG156B, ARG172B, ARG419C, ARG428C, ASN104C, ASN141B, ASN141C, ASN146B, ASN170B, ASN170C, ASN199B, ASN208B, ASN450C, ASN95C, ASP103C, ASP113B, ASP113C, ASP142B, ASP198B, ASP213B, ASP396C, ASP402C, ASP452C, ASP460C, CYS124C, CYS129C, CYS421C, CYS447C, GLN136B, GLN395C, GLN412C, GLU128C, GLU165C, GLU174B, GLU463C, GLY109B, GLY109C, GLY112B, GLY112C, GLY137B, GLY164C, GLY193B, GLY196B, GLY200B, GLY209B, GLY414C, GLY448C, GLY455C, GLY461C, HIS126C, HIS144B, HIS155B, HIS412C, ILE106C, ILE108B, ILE108C, ILE194B, ILE210B, ILE211B, ILE215B, ILE397C, ILE437B, ILE444C, ILE468C, LEU127C, LEU139B, LEU139C, LEU140B, LEU158B, LEU205B, LEU412C, LEU415C, LEU426C, LEU464C, LYS102C, LYS111B, LYS111C, LYS143B, LYS150B, LYS206B, LYS216B, LYS259B, LYS261B, MET159B, PHE115B, PHE115C, PHE173B, PHE446C, PHE466B, PHE466C, PRO154B, PRO162C, PRO167C, PRO169B, PRO169C, PRO197B, PRO412C, PRO459C, PRO465C, SER101C, SER105C, SER110B, SER110C, SER145B, SER153B, SER160B, SER168B, SER168C, SER171B, SER175B, SER195B, SER217B, SER442C, SER443C, SER445C, SER451C, SER457C, THR135B, THR148B, THR157B, THR212B, THR214B, THR413C, THR453C, THR467B, THR467C, TRP178B, TRP438C, TRP456C, TRP458C, TRP97C, TYR100C, TYR169B, TYR169C, TYR207B, VAL114B, VAL114C, VAL116B, VAL163C, VAL176B, VAL202B, VAL204B, VAL398C, VAL449C, VAL454C, VAL99C
• B-D: ALA138D, ALA166B, ALA177D, ALA201D, ALA203D, ALA462B, ALA98B, ARG107B, ARG130D, ARG152D, ARG156D, ARG172D, ARG419B, ARG428B, ASN104B, ASN141B, ASN141D, ASN146D, ASN170B, ASN170D, ASN199D, ASN208D, ASN450B, ASP103B, ASP113B, ASP113D, ASP142D, ASP198D, ASP213D, ASP396B, ASP402B, ASP452B, ASP460B, CYS124B, CYS129B, CYS421B, CYS447B, GLN136D, GLN395B, GLN412B, GLU128B, GLU165B, GLU174D, GLU463B, GLY109B, GLY109D, GLY112B, GLY112D, GLY137D, GLY164B, GLY193D, GLY196D, GLY200D, GLY209D, GLY414B, GLY448B, GLY455B, GLY461B, HIS126B, HIS144D, HIS155D, HIS412B, ILE106B, ILE108B, ILE108D, ILE194D, ILE210D, ILE211D, ILE215D, ILE397B, ILE444B, ILE468B, LEU127B, LEU139B, LEU139D, LEU140D, LEU158D, LEU205D, LEU412B, LEU415B, LEU426B, LEU464B, LYS102B, LYS111B, LYS111D, LYS143D, LYS150D, LYS206D, LYS216D, LYS259D, LYS261D, MET159D, PHE115B, PHE115D, PHE173D, PHE410B, PHE446B, PHE466B, PHE466D, PRO154D, PRO162B, PRO167B, PRO169B, PRO169D, PRO197D, PRO412B, PRO459B, PRO465B, SER101B, SER105B, SER110B, SER110D, SER145D, SER153D, SER160D, SER168B, SER168D, SER171B, SER171D, SER175D, SER195D, SER217D, SER442B, SER443B, SER445B, SER451B, SER457B, THR135D, THR148D, THR157D, THR212D, THR214D, THR413B, THR453B, THR467B, THR467D, TRP178D, TRP438B, TRP456B, TRP458B, TRP97B, TYR100B, TYR169B, TYR169D, TYR207D, VAL114B, VAL114D, VAL116D, VAL163B, VAL176D, VAL202D, VAL204D, VAL449B, VAL454B, VAL99B
• C-D: ASP113C, ASP113D, ASP142C, GLY112C, GLY112D, LEU139C, LEU139D, LYS111C, LYS111D, TYR169C, TYR169D
• E-F: ASN170E, ASN170F, ASP113E, ASP113F, GLY112E, GLY112F, LEU139E, LEU139F, LYS111E, LYS111F, TYR169E, TYR169F
• E-G: ALA138G, ALA166E, ALA177G, ALA201G, ALA203G, ALA462E, ALA98E, ARG107E, ARG152G, ARG156G, ARG172G, ARG419E, ARG428E, ASN104E, ASN141E, ASN141G, ASN146G, ASN170E, ASN170G, ASN199G, ASN208G, ASN450E, ASP103E, ASP113E, ASP113G, ASP142G, ASP198G, ASP213G, ASP396E, ASP402E, ASP452E, ASP460E, CYS124E, CYS129E, CYS421E, CYS447E, GLN136G, GLN395E, GLN412E, GLU128E, GLU165E, GLU174G, GLU463E, GLY109E, GLY109G, GLY112E, GLY112G, GLY137G, GLY164E, GLY193G, GLY196G, GLY200G, GLY209G, GLY414E, GLY448E, GLY455E, GLY461E, HIS126E, HIS144G, HIS155G, HIS412E, ILE106E, ILE108E, ILE108G, ILE194G, ILE210G, ILE211G, ILE215G, ILE397E, ILE444E, ILE468E, LEU127E, LEU139E, LEU139G, LEU140G, LEU158G, LEU205G, LEU412E, LEU415E, LEU426E, LEU464E, LYS102E, LYS111E, LYS111G, LYS143G, LYS150G, LYS206G, LYS216G, LYS259G, LYS261G, MET159G, PHE115E, PHE115G, PHE173G, PHE446E, PHE466E, PHE466G, PRO154G, PRO162E, PRO167E, PRO169E, PRO169G, PRO197G, PRO412E, PRO459E, PRO465E, SER101E, SER105E, SER110E, SER110G, SER145G, SER153G, SER160G, SER168E, SER168G, SER171E, SER171G, SER175G, SER195G, SER217G, SER442E, SER443E, SER445E, SER451E, SER457E, THR135G, THR148G, THR157G, THR212G, THR214G, THR413E, THR453E, THR467E, THR467G, TRP178G, TRP438E, TRP456E, TRP458E, TRP97E, TYR100E, TYR169E, TYR169G, TYR207G, VAL114E, VAL114G, VAL116G, VAL163E, VAL176G, VAL202G, VAL204G, VAL449E, VAL454E, VAL99E
• E-H: ALA138E, ALA166H, ALA177E, ALA201E, ALA203E, ALA462H, ALA98H, ARG107H, ARG130E, ARG152E, ARG156E, ARG172E, ARG419H, ARG428H, ASN104H, ASN141E, ASN141H, ASN146E, ASN170E, ASN170H, ASN199E, ASN208E, ASN220E, ASN450H, ASN95H, ASP103H, ASP113E, ASP113H, ASP142E, ASP198E, ASP213E, ASP396H, ASP402H, ASP452H, ASP460H, CYS124H, CYS129H, CYS421H, CYS447H, GLN136E, GLN395H, GLN412H, GLU128H, GLU165H, GLU174E, GLU412H, GLU463H, GLY109E, GLY109H, GLY112E, GLY112H, GLY137E, GLY164H, GLY193E, GLY196E, GLY200E, GLY209E, GLY414H, GLY448H, GLY455H, GLY461H, HIS126H, HIS144E, HIS155E, HIS412H, ILE106H, ILE108E, ILE108H, ILE194E, ILE210E, ILE211E, ILE215E, ILE397H, ILE444H, ILE468H, LEU127H, LEU139E, LEU139H, LEU140E, LEU158E, LEU205E, LEU412H, LEU415H, LEU426H, LEU464H, LYS102H, LYS111E, LYS111H, LYS143E, LYS150E, LYS206E, LYS216E, LYS259E, LYS261E, MET159E, PHE115E, PHE115H, PHE173E, PHE410H, PHE446H, PHE466E, PHE466H, PRO154E, PRO162H, PRO167H, PRO169E, PRO169H, PRO197E, PRO412H, PRO459H, PRO465H, SER101H, SER105H, SER110E, SER110H, SER125H, SER145E, SER153E, SER160E, SER168E, SER168H, SER171E, SER171H, SER175E, SER195E, SER217E, SER442H, SER443H, SER445H, SER451H, SER457H, THR135E, THR148E, THR157E, THR212E, THR214E, THR413H, THR453H, THR467E, THR467H, TRP178E, TRP438H, TRP456H, TRP458H, TRP97H, TYR100H, TYR169E, TYR169H, TYR207E, VAL114E, VAL114H, VAL116E, VAL163H, VAL176E, VAL202E, VAL204E, VAL398H, VAL449H, VAL454H, VAL99H
• F-G: ALA138F, ALA166G, ALA177F, ALA201F, ALA203F, ALA462G, ALA98G, ARG107G, ARG130F, ARG152F, ARG156F, ARG172F, ARG419G, ARG428G, ASN104G, ASN141F, ASN141G, ASN146F, ASN170F, ASN170G, ASN199F, ASN208F, ASN450G, ASN95G, ASP103G, ASP113F, ASP113G, ASP142F, ASP198F, ASP213F, ASP396G, ASP402G, ASP452G, ASP460G, CYS124G, CYS129G, CYS421G, CYS447G, GLN136F, GLN395G, GLN412G, GLU128G, GLU165G, GLU174F, GLU412G, GLU463G, GLY109F, GLY109G, GLY112F, GLY112G, GLY137F, GLY164G, GLY193F, GLY196F, GLY200F, GLY209F, GLY414G, GLY448G, GLY455G, GLY461G, HIS126G, HIS144F, HIS155F, HIS412G, ILE106G, ILE108F, ILE108G, ILE194F, ILE210F, ILE211F, ILE215F, ILE397G, ILE444G, ILE468G, LEU127G, LEU139F, LEU139G, LEU140F, LEU158F, LEU205F, LEU412G, LEU415G, LEU426G, LEU464G, LYS102G, LYS111F, LYS111G, LYS143F, LYS150F, LYS206F, LYS216F, LYS259F, LYS261F, MET159F, PHE115F, PHE115G, PHE173F, PHE410G, PHE446G, PHE466F, PHE466G, PRO154F, PRO162G, PRO167G, PRO169F, PRO169G, PRO197F, PRO412G, PRO459G, PRO465G, SER101G, SER105G, SER110F, SER110G, SER125G, SER145F, SER153F, SER160F, SER168F, SER168G, SER171F, SER171G, SER175F, SER195F, SER217F, SER442G, SER443G, SER445G, SER451G, SER457G, THR135F, THR148F, THR157F, THR212F, THR214F, THR413G, THR453G, THR467F, THR467G, TRP178F, TRP438G, TRP456G, TRP458G, TRP97G, TYR100G, TYR169F, TYR169G, TYR207F, VAL114F, VAL114G, VAL116F, VAL163G, VAL176F, VAL202F, VAL204F, VAL398G, VAL449G, VAL454G, VAL99G
• F-H: ALA138H, ALA166F, ALA177H, ALA201H, ALA203H, ALA462F, ALA98F, ARG107F, ARG152H, ARG156H, ARG172H, ARG419F, ARG428F, ASN104F, ASN141F, ASN141H, ASN146H, ASN170F, ASN170H, ASN199H, ASN208H, ASN450F, ASP103F, ASP113F, ASP113H, ASP142H, ASP198H, ASP213H, ASP396F, ASP402F, ASP452F, ASP460F, CYS124F, CYS129F, CYS421F, CYS447F, GLN136H, GLN395F, GLN412F, GLU128F, GLU165F, GLU174H, GLU463F, GLY109F, GLY109H, GLY112F, GLY112H, GLY137H, GLY164F, GLY193H, GLY196H, GLY200H, GLY209H, GLY414F, GLY448F, GLY455F, GLY461F, HIS126F, HIS144H, HIS155H, HIS412F, ILE106F, ILE108F, ILE108H, ILE194H, ILE210H, ILE211H, ILE215H, ILE397F, ILE444F, ILE468F, LEU127F, LEU139F, LEU139H, LEU140F, LEU140H, LEU158H, LEU205H, LEU412F, LEU415F, LEU426F, LEU464F, LYS102F, LYS111F, LYS111H, LYS143H, LYS150H, LYS206H, LYS216H, LYS261H, MET159H, PHE115F, PHE115H, PHE173H, PHE446F, PHE466F, PHE466H, PRO154H, PRO162F, PRO167F, PRO169F, PRO169H, PRO197H, PRO412F, PRO459F, PRO465F, SER101F, SER105F, SER110F, SER110H, SER145H, SER153H, SER160H, SER168F, SER168H, SER171F, SER171H, SER175H, SER195H, SER217H, SER442F, SER443F, SER445F, SER451F, SER457F, THR135H, THR148H, THR157H, THR212H, THR214H, THR413F, THR453F, THR467F, THR467H, TRP178H, TRP438F, TRP456F, TRP458F, TRP97F, TYR100F, TYR169F, TYR169H, TYR207H, VAL114F, VAL114H, VAL116H, VAL163F, VAL176H, VAL202H, VAL204H, VAL449F, VAL454F, VAL99F
• G-H: ASN170H, ASP113G, ASP113H, ASP142G, ASP142H, GLY112G, GLY112H, LEU139G, LEU139H, LYS111G, LYS111H, TYR169G, TYR169H