3TIB

crystal structure of 1957 pandemic h2n2 neuraminidase complexed with laninamivir octanoate

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 163
  • Norm. En. per Res.: -3.6303
• 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	0.0	0.0	-0.0097	-0.0097	2	0	0	1	0	2	4
A-C	-104.5054	4.1648	-485.866	-586.2066	164	28	3	18377	1	30	39
A-D	-96.4802	2.1008	-493.011	-587.3904	164	23	3	18309	1	30	38
B-C	-84.3845	6.2492	-489.498	-567.6334	166	27	3	18221	1	30	39
B-D	-102.1894	3.1236	-492.668	-591.7338	163	23	3	18252	1	31	40
C-D	0.0	0.0	-0.0079	-0.0079	2	0	0	1	0	2	4

Interface residues

• A-B: ASP113A, ASP113B
• A-C: ALA110C, ALA177A, ALA201A, ALA203A, ALA462C, ALA98C, ARG107C, ARG156A, ARG172A, ARG210A, ARG420C, ARG428C, ARG435C, ARG85C, ASN104C, ASN142A, ASN146A, ASN161A, ASN161C, ASN200A, ASN402C, ASN419C, ASN463C, ASN465C, ASP103C, ASP113A, ASP113C, ASP125C, ASP141A, ASP147A, ASP197A, ASP198A, ASP208A, ASP213A, ASP399C, ASP460C, CYS124C, CYS129C, CYS175A, CYS193A, CYS417C, CYS421C, CYS447C, CYS92C, GLN131C, GLN136A, GLN173A, GLN395C, GLU162C, GLU258A, GLU259A, GLU413C, GLY111C, GLY112A, GLY112C, GLY127C, GLY135A, GLY137A, GLY164C, GLY170A, GLY170C, GLY196A, GLY209A, GLY216A, GLY414C, GLY448C, GLY451C, GLY454C, GLY456C, GLY461C, GLY96C, HIS144A, HIS155A, HIS168A, HIS168C, HIS191A, ILE106C, ILE114A, ILE114C, ILE153A, ILE176A, ILE194A, ILE206A, ILE215A, ILE262A, ILE397C, ILE443C, ILE464C, LEU108C, LEU140A, LEU158A, LEU159A, LEU163C, LEU169A, LEU169C, LEU211A, LEU223A, LEU426C, LYS102C, LYS128C, LYS143A, LYS199A, LYS261A, LYS415C, LYS89C, MET160A, MET467C, PHE100C, PHE167C, PHE205A, PHE410C, PHE446C, PHE466C, PHE97C, PRO126C, PRO154A, PRO166C, PRO459C, PRO468C, PRO99C, SER101C, SER105C, SER109C, SER145A, SER204A, SER214A, SER217A, SER411C, SER416C, SER442C, SER450C, SER457C, THR138A, THR139A, THR148A, THR157A, THR171A, THR171C, THR195A, THR202A, THR449C, THR452C, THR455C, THR95C, TRP115A, TRP115C, TRP178A, TRP189A, TRP218A, TRP438C, TRP458C, TRP87C, TYR130C, TYR207A, TYR453C, TYR84A, VAL116A, VAL165C, VAL174A, VAL212A, VAL396C, VAL412C, VAL444C, VAL445C
• A-D: ALA110A, ALA177D, ALA201D, ALA203D, ALA462A, ALA98A, ARG107A, ARG156D, ARG172D, ARG210D, ARG420A, ARG428A, ARG435A, ARG85A, ASN104A, ASN142D, ASN146D, ASN161A, ASN161D, ASN200D, ASN402A, ASN419A, ASN463A, ASN465A, ASP103A, ASP113A, ASP113D, ASP125A, ASP141D, ASP147D, ASP197D, ASP198D, ASP208D, ASP213D, ASP399A, ASP460A, CYS124A, CYS129A, CYS175D, CYS193D, CYS417A, CYS421A, CYS447A, GLN131A, GLN136D, GLN173D, GLN395A, GLU162A, GLU258D, GLU259D, GLU413A, GLY111A, GLY112A, GLY112D, GLY127A, GLY135D, GLY137D, GLY164A, GLY170A, GLY170D, GLY196D, GLY209D, GLY216D, GLY414A, GLY448A, GLY451A, GLY454A, GLY456A, GLY461A, GLY96A, HIS144D, HIS155D, HIS168A, HIS168D, HIS191D, ILE106A, ILE114A, ILE114D, ILE153D, ILE176D, ILE194D, ILE206D, ILE215D, ILE262D, ILE397A, ILE443A, ILE464A, LEU108A, LEU140D, LEU158D, LEU159D, LEU163A, LEU169A, LEU169D, LEU211D, LEU223D, LEU426A, LYS102A, LYS128A, LYS143D, LYS187D, LYS199D, LYS261D, LYS415A, LYS89A, MET160D, MET467A, PHE100A, PHE167A, PHE205D, PHE410A, PHE446A, PHE466A, PHE97A, PRO126A, PRO154D, PRO166A, PRO459A, PRO468A, PRO99A, SER101A, SER105A, SER109A, SER145D, SER204D, SER214D, SER217D, SER411A, SER416A, SER442A, SER450A, SER457A, THR138D, THR139D, THR148D, THR157D, THR171A, THR171D, THR195D, THR202D, THR449A, THR452A, THR455A, THR95A, TRP115A, TRP115D, TRP178D, TRP189D, TRP218D, TRP438A, TRP458A, TRP87A, TYR130A, TYR207D, TYR453A, TYR84D, VAL116D, VAL165A, VAL174D, VAL212D, VAL396A, VAL412A, VAL444A, VAL445A
• B-C: ALA110B, ALA177C, ALA201C, ALA203C, ALA462B, ALA98B, ARG107B, ARG156C, ARG172C, ARG210C, ARG420B, ARG428B, ARG435B, ARG85B, ASN104B, ASN142C, ASN146C, ASN161B, ASN161C, ASN200C, ASN402B, ASN419B, ASN463B, ASN465B, ASP103B, ASP113B, ASP113C, ASP125B, ASP141C, ASP147C, ASP197C, ASP198C, ASP208C, ASP213C, ASP399B, ASP460B, CYS124B, CYS129B, CYS175C, CYS193C, CYS417B, CYS421B, CYS447B, CYS92B, GLN131B, GLN136C, GLN173C, GLN395B, GLU162B, GLU258C, GLU259C, GLU413B, GLY111B, GLY112B, GLY112C, GLY127B, GLY135C, GLY137C, GLY164B, GLY170B, GLY170C, GLY196C, GLY209C, GLY216C, GLY414B, GLY448B, GLY451B, GLY454B, GLY456B, GLY461B, GLY96B, HIS144C, HIS155C, HIS168B, HIS168C, HIS191C, ILE106B, ILE114B, ILE114C, ILE153C, ILE176C, ILE194C, ILE206C, ILE215C, ILE262C, ILE397B, ILE418B, ILE443B, ILE464B, LEU108B, LEU140C, LEU158C, LEU159C, LEU163B, LEU169B, LEU169C, LEU211C, LEU223C, LEU426B, LYS102B, LYS128B, LYS143C, LYS187C, LYS199C, LYS261C, LYS415B, LYS89B, MET160C, MET467B, PHE100B, PHE167B, PHE205C, PHE410B, PHE446B, PHE466B, PHE97B, PRO126B, PRO154C, PRO166B, PRO459B, PRO468B, PRO99B, SER101B, SER105B, SER109B, SER145C, SER204C, SER214C, SER217C, SER411B, SER416B, SER442B, SER450B, SER457B, THR138C, THR139C, THR148C, THR157C, THR171B, THR171C, THR195C, THR202C, THR449B, THR452B, THR455B, THR95B, TRP115B, TRP115C, TRP178C, TRP189C, TRP218C, TRP438B, TRP458B, TRP87B, TYR130B, TYR207C, TYR453B, TYR84C, VAL116C, VAL165B, VAL174C, VAL212C, VAL396B, VAL412B, VAL444B, VAL445B
• B-D: ALA110D, ALA177B, ALA201B, ALA203B, ALA462D, ALA98D, ARG107D, ARG156B, ARG172B, ARG210B, ARG420D, ARG428D, ARG435D, ARG85D, ASN104D, ASN142B, ASN146B, ASN161B, ASN161D, ASN200B, ASN402D, ASN419D, ASN463D, ASN465D, ASP103D, ASP113B, ASP113D, ASP125D, ASP141B, ASP147B, ASP197B, ASP198B, ASP208B, ASP213B, ASP399D, ASP460D, CYS124D, CYS129D, CYS175B, CYS193B, CYS417D, CYS421D, CYS447D, GLN131D, GLN136B, GLN173B, GLN395D, GLU162D, GLU258B, GLU259B, GLU413D, GLY111D, GLY112B, GLY112D, GLY127D, GLY135B, GLY137B, GLY164D, GLY170B, GLY170D, GLY196B, GLY209B, GLY216B, GLY414D, GLY448D, GLY451D, GLY454D, GLY456D, GLY461D, GLY96D, HIS144B, HIS155B, HIS168B, HIS168D, HIS191B, ILE106D, ILE114B, ILE114D, ILE153B, ILE176B, ILE194B, ILE206B, ILE215B, ILE262B, ILE397D, ILE443D, ILE464D, LEU108D, LEU140B, LEU158B, LEU159B, LEU163D, LEU169B, LEU169D, LEU211B, LEU223B, LEU426D, LYS102D, LYS128D, LYS143B, LYS199B, LYS261B, LYS415D, LYS89D, MET160B, MET467D, PHE100D, PHE167D, PHE205B, PHE410D, PHE446D, PHE466D, PHE97D, PRO126D, PRO154B, PRO166D, PRO459D, PRO468D, PRO99D, SER101D, SER105D, SER109D, SER145B, SER204B, SER214B, SER217B, SER411D, SER416D, SER442D, SER450D, SER457D, THR138B, THR139B, THR148B, THR157B, THR171B, THR171D, THR195B, THR202B, THR449D, THR452D, THR455D, THR95D, TRP115B, TRP115D, TRP178B, TRP189B, TRP218B, TRP438D, TRP458D, TRP87D, TYR130D, TYR207B, TYR453D, TYR84B, VAL116B, VAL165D, VAL174B, VAL212B, VAL396D, VAL412D, VAL444D, VAL445D
• C-D: ASP113C, ASP113D