3SEJ

structural characterization of a gii.4 2004 norovirus variant (tch05) bound to secretor lewis hbga (leb)

• Total interactions analyzed: 45
• Total true interactions: 16
• Strongest Interaction:
  • Chains: I-J
  • Int. Res.: 42
  • Norm. En. per Res.: -2.8796
• 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	-35.6995	-46.6572	-82.3567	35	4	0	1903	0	9	12
A-C	-61.027	-0.8491	-355.774	-417.6501	169	17	6	15929	0	24	29
A-D	-12.2525	3.3877	-110.207	-119.0718	45	6	1	4185	0	8	8
A-H	-8.8513	9.4437	-55.6271	-55.0347	47	1	1	2756	1	13	12
B-C	0.0	12.7878	-39.318	-26.5302	38	1	1	1686	0	9	7
B-E	-59.4755	-6.1276	-373.742	-439.3451	171	22	6	16020	0	25	29
B-J	0.0	7.7484	-161.967	-154.2186	88	2	9	6119	0	8	11
C-F	0.0	0.0	-0.0168	-0.0168	4	0	0	6	0	0	0
C-H	-28.0215	18.2107	-189.636	-199.4468	76	6	0	6729	0	20	16
D-F	-54.374	-4.2513	-361.929	-420.5543	170	24	6	15859	0	24	29
D-H	-11.6273	-13.9612	-89.9522	-115.5407	45	7	0	3570	0	16	13
F-G	0.0	0.0	-4.1026	-4.1026	10	0	0	275	0	2	3
F-H	0.0	0.0	-0.0164	-0.0164	5	0	0	13	0	0	2
G-I	0.0	0.0	-0.002	-0.002	3	0	0	2	0	0	2
G-J	-57.5067	-2.1752	-361.859	-421.541	172	19	6	16015	0	26	28
I-J	-13.0197	-13.1412	-94.7819	-120.9428	42	5	0	3651	0	16	11

Interface residues

• A-B: ALA304B, ARG287B, ARG339A, ARG339B, ARG340A, ASN302B, ASN307B, ASN309B, ASN310B, ASN380B, ASP289B, ASP341A, GLN379A, GLN379B, GLU376A, GLY288B, GLY342A, GLY363B, GLY378A, GLY378B, LEU303B, MET301B, SER305B, SER343A, SER364B, THR291B, THR300B, THR337A, THR338A, THR377A, THR377B, THR381B, TRP308B, TYR311B, VAL290B
• A-C: ALA349A, ALA349C, ARG287A, ARG287C, ARG339A, ARG339C, ARG340A, ARG340C, ARG345A, ARG345C, ARG382A, ARG382C, ASN239A, ASN239C, ASN307A, ASN307C, ASN309A, ASN309C, ASN446A, ASN446C, ASP282A, ASP282C, ASP341A, ASP341C, ASP374A, CYS441A, CYS441C, GLN277A, GLN277C, GLN306A, GLN306C, GLN331A, GLN331C, GLN336A, GLN336C, GLN390A, GLN390C, GLN397A, GLN397C, GLN455A, GLN455C, GLN459A, GLN459C, GLN463A, GLN463C, GLU235A, GLU235C, GLU236A, GLU236C, GLU247A, GLU247C, GLU456A, GLU456C, GLU464A, GLU464C, GLY332A, GLY332C, GLY342A, GLY342C, GLY346A, GLY346C, GLY387A, GLY387C, GLY392A, GLY440A, GLY440C, GLY443A, GLY443C, HIS347A, HIS347C, HIS396A, HIS396C, HIS460A, HIS460C, ILE231A, ILE231C, ILE244A, ILE244C, ILE283A, ILE283C, LEU232A, LEU232C, LEU246A, LEU246C, LEU272A, LEU272C, LEU278A, LEU278C, LEU334A, LEU334C, LYS225A, LYS225C, LYS348A, LYS348C, MET237A, MET237C, MET438A, MET438C, MET447A, MET447C, PHE242A, PHE242C, PHE375A, PHE375C, PHE383A, PHE383C, PRO230A, PRO230C, PRO243A, PRO243C, PRO245A, PRO245C, PRO280A, PRO280C, PRO385A, PRO385C, PRO439A, PRO439C, PRO445A, PRO445C, PRO511A, PRO511C, SER279A, SER279C, SER343A, SER343C, SER436A, SER442A, SER442C, SER465A, SER465C, THR228C, THR233A, THR233C, THR238A, THR238C, THR285A, THR285C, THR335A, THR335C, THR337A, THR337C, THR338A, THR338C, THR344A, THR344C, THR384A, THR384C, THR437A, THR437C, TRP308A, TRP308C, TRP457A, TYR444A, TYR444C, TYR462A, TYR462C, VAL229A, VAL229C, VAL281A, VAL281C, VAL333A, VAL333C, VAL386A, VAL386C, VAL388A, VAL388C, VAL389A, VAL389C
• A-D: ALA466A, ALA468A, ALA468D, ALA528D, ARG223A, ARG476D, ASN522A, ASN522D, ASP269A, ASP471A, ASP471D, ASP518D, GLN469A, GLN469D, GLN523A, GLN523D, GLU488D, LEU474D, LEU527D, LYS225A, LYS490D, LYS493A, LYS493D, PHE426D, PHE517A, PHE517D, PHE524A, PHE524D, PRO427D, PRO467A, PRO467D, SER470A, SER470D, SER519A, SER519D, THR224A, THR526D, TRP520A, TRP520D, TYR525A, TYR525D, VAL472A, VAL472D, VAL521A, VAL521D
• A-H: ALA466H, ARG223A, ARG476A, ARG484A, ARG484H, ARG516A, ARG516H, ASN479A, ASN479H, ASN512A, ASP481A, ASP481H, ASP518A, ASP518H, GLN463H, GLU236A, GLU464H, GLY483A, GLY483H, HIS460H, ILE231A, ILE231H, LEU232A, LEU232H, LEU278H, LYS225H, PHE227H, PHE515H, PHE517H, PRO226A, PRO226H, PRO230H, PRO480A, PRO480H, SER279H, THR228A, THR228H, THR233A, THR482A, THR482H, TYR514A, TYR514H, VAL229H, VAL281H, VAL478A, VAL478H, VAL485A
• B-C: ALA294B, ARG339B, ARG340B, ASN373B, ASN398C, ASN446C, ASN448C, ASP341B, ASP374B, ASP506C, GLN379B, GLN390C, GLN397C, GLN504C, GLU376B, GLY295B, GLY342B, GLY378B, GLY392C, GLY503C, HIS292B, HIS396C, HIS501C, HIS505C, ILE293B, ILE509C, LEU507C, LYS248C, PHE250C, SER372B, THR296B, THR338B, THR377B, THR394C, THR395C, THR502C, TYR444C, VAL508C
• B-E: ALA349B, ALA349E, ARG287B, ARG287E, ARG339B, ARG339E, ARG340B, ARG340E, ARG345B, ARG345E, ARG382B, ARG382E, ASN239B, ASN239E, ASN307B, ASN307E, ASN309B, ASN309E, ASN380B, ASN446B, ASN446E, ASP282B, ASP282E, ASP341B, ASP341E, ASP370B, ASP370E, CYS441B, CYS441E, GLN277B, GLN277E, GLN306B, GLN306E, GLN331B, GLN331E, GLN336B, GLN336E, GLN390B, GLN390E, GLN397B, GLN397E, GLN455B, GLN455E, GLN459B, GLN459E, GLN463B, GLN463E, GLU235B, GLU235E, GLU236B, GLU236E, GLU247B, GLU247E, GLU456B, GLU456E, GLU464B, GLU464E, GLY332B, GLY332E, GLY342B, GLY342E, GLY346B, GLY346E, GLY387B, GLY387E, GLY392E, GLY440B, GLY440E, GLY443B, GLY443E, HIS347B, HIS347E, HIS396B, HIS396E, HIS460B, HIS460E, ILE231B, ILE231E, ILE244B, ILE244E, ILE283B, ILE283E, LEU232B, LEU232E, LEU246B, LEU246E, LEU272B, LEU272E, LEU278B, LEU278E, LEU334B, LEU334E, LYS225B, LYS225E, LYS348B, LYS348E, MET237B, MET237E, MET438B, MET438E, MET447B, MET447E, PHE242B, PHE242E, PHE375B, PHE375E, PHE383B, PHE383E, PRO230B, PRO230E, PRO243B, PRO243E, PRO245B, PRO245E, PRO280B, PRO280E, PRO385B, PRO385E, PRO439B, PRO439E, PRO445B, PRO445E, PRO511B, PRO511E, SER279B, SER279E, SER343B, SER343E, SER436E, SER442B, SER442E, SER465B, THR228B, THR228E, THR233B, THR233E, THR238B, THR238E, THR285B, THR285E, THR335B, THR335E, THR337B, THR337E, THR338B, THR338E, THR344B, THR344E, THR384B, THR384E, THR437B, THR437E, TRP308B, TRP308E, TRP457E, TYR444B, TYR444E, TYR462B, TYR462E, VAL229B, VAL229E, VAL281B, VAL281E, VAL333B, VAL333E, VAL386B, VAL386E, VAL388B, VAL388E, VAL389B, VAL389E
• B-J: ALA256B, ALA256J, ALA419B, ALA421B, ALA421J, ALA423B, ALA423J, ARG411B, ARG411J, ASN398B, ASN398J, ASN522B, ASN522J, ASP391J, ASP412B, ASP412J, ASP471B, GLN260B, GLN260J, GLN390J, GLN397B, GLN397J, GLN401J, GLN430B, GLN430J, GLN523B, GLN523J, GLU399J, GLU429B, GLU429J, GLY428B, GLY428J, HIS396B, HIS396J, HIS414B, HIS414J, HIS492B, HIS492J, LEU405J, LEU418B, LEU418J, LEU431B, LEU527B, LEU527J, LYS490B, LYS490J, PHE257B, PHE257J, PHE426B, PHE426J, PHE524B, PHE524J, PRO253B, PRO253J, PRO420B, PRO420J, PRO424B, PRO424J, PRO427B, PRO427J, SER254B, SER254J, SER255B, SER255J, SER393B, SER393J, SER413B, SER413J, THR394B, THR394J, THR395B, THR395J, THR425B, THR425J, THR526B, THR526J, TRP403B, TRP403J, TYR525B, TYR525J, VAL258B, VAL258J, VAL259B, VAL259J, VAL404B, VAL422B, VAL422J, VAL472J
• C-F: ASP481C, GLY483C, THR224F, THR482C
• C-H: ALA271C, ALA271H, ALA319H, ALA419H, ALA466C, ALA466H, ARG223C, ARG223H, ARG265C, ARG265H, ASN263H, ASP269C, ASP269H, CYS266C, CYS266H, GLN262H, GLN277C, GLN277H, GLN306C, GLN306H, GLN463C, GLN463H, GLN469H, GLU221C, GLU221H, GLU315C, GLU315H, GLU316C, GLU316H, GLU464C, GLU464H, GLY270C, GLY270H, GLY274C, GLY274H, GLY322C, GLY322H, HIS417C, HIS417H, HIS460C, HIS460H, ILE317C, ILE317H, LEU272C, LEU272H, LEU273C, LEU273H, LEU278C, LEU278H, LEU321C, LEU321H, LYS225C, LYS225H, PHE461C, PHE461H, PRO226C, PRO226H, PRO318C, PRO318H, PRO467C, PRO467H, SER222C, SER222H, SER465C, SER465H, THR224C, THR224H, THR267C, THR267H, THR275C, THR275H, THR276C, THR276H, TYR462C, TYR462H, VAL458C
• D-F: ALA349D, ALA349F, ARG287D, ARG287F, ARG339D, ARG339F, ARG340D, ARG340F, ARG345D, ARG345F, ARG382D, ARG382F, ASN239D, ASN239F, ASN307D, ASN307F, ASN309D, ASN446D, ASN446F, ASP282D, ASP282F, ASP341D, ASP341F, ASP370F, ASP374D, CYS441D, CYS441F, GLN277D, GLN277F, GLN306D, GLN306F, GLN331D, GLN331F, GLN336D, GLN336F, GLN390D, GLN390F, GLN397D, GLN397F, GLN455D, GLN455F, GLN459D, GLN459F, GLN463D, GLN463F, GLU235D, GLU235F, GLU236D, GLU236F, GLU247D, GLU247F, GLU456D, GLU456F, GLU464D, GLU464F, GLY332D, GLY332F, GLY342D, GLY342F, GLY346D, GLY346F, GLY387D, GLY387F, GLY392D, GLY392F, GLY440D, GLY440F, GLY443D, GLY443F, HIS347D, HIS347F, HIS396D, HIS396F, HIS460D, HIS460F, ILE231D, ILE231F, ILE244D, ILE244F, ILE283D, ILE283F, LEU232D, LEU232F, LEU246D, LEU246F, LEU272D, LEU272F, LEU278D, LEU278F, LEU334D, LEU334F, LYS225D, LYS225F, LYS348D, LYS348F, MET237D, MET237F, MET438D, MET438F, MET447D, MET447F, PHE242D, PHE242F, PHE375D, PHE375F, PHE383D, PHE383F, PRO230D, PRO230F, PRO243D, PRO243F, PRO245D, PRO245F, PRO280D, PRO280F, PRO385D, PRO385F, PRO439D, PRO439F, PRO445D, PRO445F, PRO511D, PRO511F, SER279D, SER279F, SER343D, SER343F, SER442D, SER442F, SER465D, SER465F, THR228D, THR228F, THR233D, THR233F, THR238D, THR238F, THR285D, THR285F, THR335D, THR335F, THR337D, THR337F, THR338D, THR338F, THR344D, THR344F, THR381F, THR384D, THR384F, THR437D, THR437F, TRP308D, TRP308F, TYR444D, TYR444F, TYR462D, TYR462F, VAL229D, VAL229F, VAL281D, VAL281F, VAL333D, VAL333F, VAL386D, VAL386F, VAL388D, VAL388F, VAL389D, VAL389F
• D-H: ALA271D, ALA319D, ALA419D, ARG265D, ARG339H, ARG340H, ARG345H, ARG382H, ASP269D, ASP341H, CYS266D, GLN260D, GLN262D, GLN277D, GLN306D, GLU315D, GLU316D, GLY270D, GLY274D, GLY322D, GLY342H, HIS417D, ILE317D, LEU272D, LEU273D, LEU278D, LEU321D, LEU418D, LYS493D, PRO318D, PRO420D, PRO467D, SER343H, SER465D, SER494D, THR267D, THR275D, THR276D, THR337H, THR338H, THR344H, TRP308H, TYR462D, VAL416D, VAL458D
• F-G: ASP412F, GLY392G, HIS396G, HIS414F, SER393G, SER409F, SER413F, THR394G, THR395G, TYR444G
• F-H: ASP481F, GLN379H, GLY378H, PRO480F, THR377H
• G-I: ASP481G, GLY378I, PRO480G
• G-J: ALA349G, ALA349J, ARG287G, ARG287J, ARG339G, ARG339J, ARG340G, ARG340J, ARG345G, ARG345J, ARG382G, ARG382J, ASN239G, ASN239J, ASN307G, ASN307J, ASN309G, ASN309J, ASN446G, ASN446J, ASP282G, ASP282J, ASP341G, ASP341J, ASP370G, ASP370J, ASP374J, CYS441G, CYS441J, GLN277G, GLN277J, GLN306G, GLN306J, GLN331G, GLN331J, GLN336G, GLN336J, GLN390G, GLN390J, GLN397G, GLN397J, GLN455G, GLN455J, GLN459G, GLN459J, GLN463G, GLN463J, GLU235G, GLU235J, GLU236G, GLU236J, GLU247G, GLU247J, GLU456G, GLU456J, GLU464G, GLU464J, GLY332G, GLY332J, GLY342G, GLY342J, GLY346G, GLY346J, GLY387G, GLY387J, GLY392G, GLY440G, GLY440J, GLY443G, GLY443J, HIS347G, HIS347J, HIS396G, HIS396J, HIS460G, HIS460J, ILE231G, ILE231J, ILE244G, ILE244J, ILE283G, ILE283J, LEU232G, LEU232J, LEU246G, LEU246J, LEU272G, LEU272J, LEU278G, LEU278J, LEU334G, LEU334J, LYS225G, LYS225J, LYS348G, LYS348J, MET237G, MET237J, MET438G, MET438J, MET447G, MET447J, PHE242G, PHE242J, PHE375G, PHE375J, PHE383G, PHE383J, PRO230G, PRO230J, PRO243G, PRO243J, PRO245G, PRO245J, PRO280G, PRO280J, PRO385G, PRO385J, PRO439G, PRO439J, PRO445G, PRO445J, PRO511G, PRO511J, SER279G, SER279J, SER343G, SER343J, SER442G, SER442J, SER465G, SER465J, THR228G, THR228J, THR233G, THR233J, THR238G, THR238J, THR285G, THR285J, THR335G, THR335J, THR337G, THR337J, THR338G, THR338J, THR344G, THR344J, THR381J, THR384G, THR384J, THR437G, THR437J, TRP308G, TRP308J, TRP457G, TYR444G, TYR444J, TYR462G, TYR462J, VAL229G, VAL229J, VAL281G, VAL281J, VAL333G, VAL333J, VAL386G, VAL386J, VAL388G, VAL388J, VAL389G, VAL389J
• I-J: ALA271J, ALA319J, ALA419J, ARG265J, ARG339I, ARG340I, ASN263J, ASP269J, ASP341I, CYS266J, GLN260J, GLN262J, GLN277J, GLN306J, GLU315J, GLU316J, GLY270J, GLY274J, GLY322J, GLY342I, HIS347I, HIS417J, ILE317J, LEU272J, LEU273J, LEU278J, LEU321J, LEU418J, PRO318J, PRO420J, PRO467J, SER343I, SER465J, SER494J, THR267J, THR275J, THR276J, THR337I, THR338I, TRP308I, TYR462J, VAL416J