3SKB

structural characterization of a gii.4 2004 norovirus variant (tch05)

• Total interactions analyzed: 45
• Total true interactions: 15
• Strongest Interaction:
  • Chains: D-J
  • Int. Res.: 46
  • Norm. En. per Res.: -3.6135
• 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	-39.9359	-44.3444	-84.2803	32	3	0	1945	1	8	12
A-D	-7.6196	0.0	-145.712	-153.3316	79	5	8	5862	0	8	9
A-E	-14.2126	-10.7652	-233.142	-258.1198	172	50	6	16423	0	25	31
A-F	-7.2328	11.4412	-35.6226	-31.4142	38	5	1	1812	0	10	7
B-C	-14.6174	2.4665	-92.8219	-104.9728	44	1	0	3766	0	8	9
B-F	-11.2145	-10.3002	-290.706	-312.2207	169	45	6	16074	0	25	30
B-I	-5.196	9.5955	-48.3532	-43.9537	47	6	2	3031	0	14	10
C-H	-45.9547	-10.7928	-314.39	-371.1375	174	43	6	16631	0	22	33
C-I	-12.9048	-34.2852	-93.3782	-140.5682	48	5	0	3625	1	16	14
D-G	-44.692	-10.8917	-345.306	-400.8897	172	45	6	16518	0	26	31
D-J	-22.0538	-47.895	-96.2725	-166.2213	46	9	0	4009	2	17	13
F-I	-53.9759	-7.0527	-108.351	-169.3797	54	11	0	4814	0	15	11
G-H	0.0	0.0	-2.3898	-2.3898	9	0	0	229	0	2	2
G-J	0.0	0.0	-0.0003	-0.0003	2	0	0	1	0	0	2
H-I	0.0	0.0	-0.0195	-0.0195	5	0	0	13	0	0	2

Interface residues

• A-B: ALA304A, ARG339A, ARG339B, ARG340A, ARG340B, ASN302A, ASN307A, ASN309A, ASN310A, ASN380A, ASP289A, ASP341B, GLN379A, GLN379B, GLU376B, GLY288A, GLY342B, GLY363A, GLY378A, LEU303A, MET301A, SER305A, SER343B, SER364A, THR291A, THR300A, THR338B, THR377A, THR377B, TRP308A, TYR311A, VAL290A
• A-D: ALA256A, ALA256D, ALA421A, ALA421D, ALA423A, ALA423D, ARG411A, ARG411D, ASN398A, ASN398D, ASN522A, ASN522D, ASP412A, ASP412D, GLN260A, GLN260D, GLN397A, GLN397D, GLN430A, GLN430D, GLN523A, GLN523D, GLU429A, GLU429D, GLY428A, GLY428D, HIS396A, HIS396D, HIS414A, HIS414D, HIS492A, HIS492D, LEU405A, LEU405D, LEU418A, LEU418D, LEU431D, LEU527D, LYS490A, LYS490D, PHE257A, PHE257D, PHE426A, PHE426D, PHE524A, PHE524D, PRO253A, PRO253D, PRO420A, PRO420D, PRO424A, PRO424D, PRO427A, PRO427D, SER254A, SER254D, SER255A, SER255D, SER393D, SER413A, SER413D, THR394A, THR394D, THR395A, THR395D, THR425A, THR425D, THR526A, THR526D, TRP403A, TRP403D, TYR525A, TYR525D, VAL258A, VAL258D, VAL259A, VAL259D, VAL422A, VAL422D
• A-E: ALA349A, ALA349E, ARG287A, ARG287E, ARG339A, ARG339E, ARG340A, ARG340E, ARG345A, ARG345E, ARG382A, ARG382E, ASN239A, ASN239E, ASN307A, ASN307E, ASN309A, ASN309E, ASN446A, ASN446E, ASP282A, ASP282E, ASP341A, ASP341E, ASP370A, ASP370E, ASP374A, ASP374E, CYS441A, CYS441E, GLN277A, GLN277E, GLN306A, GLN306E, GLN331A, GLN331E, GLN336A, GLN336E, GLN390A, GLN390E, GLN397A, GLN397E, GLN455A, GLN455E, GLN459A, GLN459E, GLN463A, GLN463E, GLU235A, GLU235E, GLU236A, GLU236E, GLU247A, GLU247E, GLU456A, GLU456E, GLU464A, GLU464E, GLY332A, GLY332E, GLY342A, GLY342E, GLY346A, GLY346E, GLY387A, GLY387E, GLY392A, GLY392E, GLY440A, GLY440E, GLY443A, GLY443E, HIS347A, HIS347E, HIS396A, HIS396E, HIS460A, HIS460E, ILE231A, ILE231E, ILE244A, ILE244E, ILE283A, ILE283E, LEU232A, LEU232E, LEU246A, LEU246E, LEU272A, LEU278A, LEU278E, LEU334A, LEU334E, LYS225A, LYS225E, LYS348A, LYS348E, MET237A, MET237E, MET438A, MET438E, MET447A, MET447E, PHE242A, PHE242E, PHE375A, PHE375E, PHE383A, PHE383E, PRO230A, PRO230E, PRO243A, PRO243E, PRO245A, PRO245E, PRO280A, PRO280E, PRO385A, PRO385E, PRO439A, PRO439E, PRO445A, PRO445E, PRO511A, PRO511E, SER279A, SER279E, SER343A, SER343E, SER442A, SER442E, SER465A, THR228A, THR228E, THR233A, THR233E, THR238A, THR238E, THR285A, THR285E, THR335A, THR335E, THR337A, THR337E, THR338A, THR338E, THR344A, THR344E, THR384A, THR384E, THR437A, THR437E, TRP308A, TRP308E, TRP457A, TRP457E, TYR444A, TYR444E, TYR462A, TYR462E, VAL229A, VAL229E, VAL281A, VAL281E, VAL333A, VAL333E, VAL386A, VAL386E, VAL388A, VAL388E, VAL389A, VAL389E
• A-F: ALA294A, ARG339A, ARG340A, ASN373A, ASN398F, ASN446F, ASN448F, ASP341A, ASP506F, GLN379A, GLN390F, GLN397F, GLN504F, GLU376A, GLU399F, GLY295A, GLY342A, GLY378A, GLY503F, HIS292A, HIS396F, HIS501F, HIS505F, ILE293A, ILE509F, LEU507F, LYS248F, PRO445F, SER372A, THR296A, THR338A, THR377A, THR394F, THR395F, THR437F, THR502F, TYR444F, VAL508F
• B-C: ALA468B, ALA468C, ALA528C, ARG223B, ARG476C, ASN522B, ASN522C, ASP269B, ASP471B, ASP471C, ASP518C, GLN469B, GLN469C, GLN523B, GLN523C, GLU488C, LEU474C, LEU527C, LYS225B, LYS490C, LYS493B, PHE426C, PHE517B, PHE517C, PHE524B, PHE524C, PRO427C, PRO467B, PRO467C, PRO529C, SER470B, SER470C, SER519B, SER519C, THR224B, THR224C, THR526C, TRP520B, TRP520C, TYR525C, VAL472B, VAL472C, VAL521B, VAL521C
• B-F: ALA349B, ALA349F, ARG287B, ARG287F, ARG340B, ARG340F, ARG345B, ARG345F, ARG382B, ARG382F, ASN239B, ASN239F, ASN307B, ASN307F, ASN309B, ASN309F, ASN446B, ASN446F, ASP282B, ASP282F, ASP341B, ASP341F, ASP370B, ASP370F, ASP374F, CYS441B, CYS441F, GLN277B, GLN277F, GLN306B, GLN306F, GLN331B, GLN331F, GLN336B, GLN336F, GLN390B, GLN390F, GLN397B, GLN397F, GLN455B, GLN455F, GLN459B, GLN459F, GLN463B, GLN463F, GLU235B, GLU235F, GLU236B, GLU236F, GLU247B, GLU247F, GLU456B, GLU456F, GLU464B, GLU464F, GLY332B, GLY332F, GLY342B, GLY342F, GLY346B, GLY346F, GLY387B, GLY387F, GLY392B, GLY440B, GLY440F, GLY443B, GLY443F, HIS347B, HIS347F, HIS396B, HIS396F, HIS460B, HIS460F, ILE231B, ILE231F, ILE244B, ILE244F, ILE283B, ILE283F, LEU232B, LEU232F, LEU246B, LEU246F, LEU272B, LEU272F, LEU278B, LEU278F, LEU334B, LEU334F, LYS225B, LYS225F, LYS348B, LYS348F, MET237B, MET237F, MET438B, MET438F, MET447B, MET447F, PHE242B, PHE242F, PHE375B, PHE375F, PHE383B, PHE383F, PRO230B, PRO230F, PRO243B, PRO243F, PRO245B, PRO245F, PRO280B, PRO280F, PRO385B, PRO385F, PRO439B, PRO439F, PRO445B, PRO445F, PRO511B, PRO511F, SER279B, SER279F, SER343B, SER343F, SER442B, SER442F, THR228B, THR228F, THR233B, THR233F, THR238B, THR238F, THR285B, THR285F, THR335B, THR335F, THR337B, THR337F, THR338B, THR338F, THR344B, THR344F, THR381B, THR384B, THR384F, THR437B, THR437F, TRP308B, TRP308F, TRP457B, TRP457F, TYR444B, TYR444F, TYR462B, TYR462F, VAL229B, VAL229F, VAL281B, VAL281F, VAL333B, VAL333F, VAL386B, VAL386F, VAL388B, VAL388F, VAL389B, VAL389F
• B-I: ALA466I, ARG476B, ARG484B, ARG484I, ARG516B, ARG516I, ASN479B, ASN479I, ASN512B, ASP481B, ASP481I, ASP518B, ASP518I, GLN463I, GLU236B, GLU236I, GLU464I, GLY483B, GLY483I, GLY513I, HIS460I, ILE231B, ILE231I, LEU232B, LEU232I, LEU278I, LYS225I, PHE227I, PHE515I, PHE517I, PRO226B, PRO226I, PRO230B, PRO230I, PRO480B, PRO480I, THR228B, THR228I, THR233B, THR482B, THR482I, TYR514B, TYR514I, VAL229I, VAL478B, VAL478I, VAL485B
• C-H: ALA349C, ALA349H, ARG287C, ARG287H, ARG339C, ARG339H, ARG340C, ARG340H, ARG345C, ARG345H, ARG382C, ARG382H, ASN239C, ASN239H, ASN307C, ASN307H, ASN309C, ASN309H, ASN380C, ASN446C, ASN446H, ASP282C, ASP282H, ASP341C, ASP341H, ASP370C, ASP370H, ASP374H, ASP391H, CYS441C, CYS441H, GLN277C, GLN277H, GLN306C, GLN306H, GLN331C, GLN331H, GLN336C, GLN336H, GLN390C, GLN390H, GLN397C, GLN397H, GLN455C, GLN455H, GLN459C, GLN459H, GLN463C, GLN463H, GLU235C, GLU235H, GLU236C, GLU236H, GLU247C, GLU247H, GLU456C, GLU456H, GLU464C, GLU464H, GLY332C, GLY332H, GLY342C, GLY342H, GLY346C, GLY346H, GLY387C, GLY387H, GLY392C, GLY392H, GLY440C, GLY440H, GLY443C, GLY443H, HIS347C, HIS347H, HIS396C, HIS396H, HIS460C, HIS460H, ILE231C, ILE231H, ILE244C, ILE244H, ILE283C, ILE283H, LEU232C, LEU232H, LEU246C, LEU246H, LEU272C, LEU272H, LEU278C, LEU278H, LEU334C, LEU334H, LYS225C, LYS225H, LYS348C, LYS348H, MET237C, MET237H, MET438C, MET438H, MET447C, MET447H, PHE242C, PHE242H, PHE375C, PHE375H, PHE383C, PHE383H, PRO230C, PRO230H, PRO243C, PRO243H, PRO245C, PRO245H, PRO280C, PRO280H, PRO385C, PRO385H, PRO439C, PRO439H, PRO445C, PRO445H, PRO511C, PRO511H, SER279C, SER279H, SER343C, SER343H, SER436H, SER442C, SER442H, THR228C, THR228H, THR233C, THR233H, THR238C, THR238H, THR285C, THR285H, THR335C, THR335H, THR337C, THR337H, THR338C, THR338H, THR344C, THR344H, THR384C, THR384H, THR437C, THR437H, TRP308C, TRP308H, TRP457C, TRP457H, TYR444C, TYR444H, TYR462C, TYR462H, VAL229C, VAL229H, VAL281C, VAL281H, VAL333C, VAL333H, VAL386C, VAL386H, VAL388C, VAL388H, VAL389C, VAL389H
• C-I: ALA271C, ALA319C, ALA419C, ARG265C, ARG339I, ARG340I, ARG345I, ASN263C, ASN307I, ASP269C, ASP341I, ASP374I, CYS266C, GLN260C, GLN262C, GLN277C, GLN306C, GLU315C, GLU316C, GLY264C, GLY270C, GLY274C, GLY322C, GLY342I, HIS417C, ILE317C, LEU272C, LEU273C, LEU278C, LEU321C, LEU418C, PRO318C, PRO320C, PRO420C, PRO467C, SER343I, SER465C, SER494C, THR224C, THR267C, THR275C, THR276C, THR337I, THR338I, TRP308I, TYR462C, VAL416C, VAL458C
• D-G: ALA349D, ALA349G, ARG287D, ARG287G, ARG339D, ARG339G, ARG340D, ARG340G, ARG345D, ARG345G, ARG382D, ARG382G, ASN239D, ASN239G, ASN307D, ASN307G, ASN309D, ASN309G, ASN446D, ASN446G, ASP282D, ASP282G, ASP341D, ASP341G, ASP370D, ASP370G, ASP374D, CYS441D, CYS441G, GLN277D, GLN277G, GLN306D, GLN306G, GLN331D, GLN331G, GLN336D, GLN336G, GLN390D, GLN390G, GLN397D, GLN397G, GLN455D, GLN455G, GLN459D, GLN459G, GLN463D, GLN463G, GLU235D, GLU235G, GLU236D, GLU236G, GLU247D, GLU247G, GLU456D, GLU456G, GLU464D, GLU464G, GLY332D, GLY332G, GLY342D, GLY342G, GLY346D, GLY346G, GLY387D, GLY387G, GLY392D, GLY392G, GLY440D, GLY440G, GLY443D, GLY443G, HIS347D, HIS347G, HIS396D, HIS396G, HIS460D, HIS460G, ILE231D, ILE231G, ILE244D, ILE244G, ILE283D, ILE283G, LEU232D, LEU232G, LEU246D, LEU246G, LEU272D, LEU272G, LEU278D, LEU278G, LEU334D, LEU334G, LYS225D, LYS225G, LYS348D, LYS348G, MET237D, MET237G, MET438D, MET438G, MET447D, MET447G, PHE242D, PHE242G, PHE375D, PHE375G, PHE383D, PHE383G, PRO230D, PRO230G, PRO243D, PRO243G, PRO245D, PRO245G, PRO280D, PRO280G, PRO385D, PRO385G, PRO439D, PRO439G, PRO445D, PRO445G, PRO511D, PRO511G, SER279D, SER279G, SER343D, SER343G, SER442D, SER442G, SER465G, THR228D, THR228G, THR233D, THR233G, THR238D, THR238G, THR285D, THR285G, THR335D, THR335G, THR337D, THR337G, THR338D, THR338G, THR344D, THR344G, THR384D, THR384G, THR437D, THR437G, TRP308D, TRP308G, TRP457D, TRP457G, TYR444D, TYR444G, TYR462D, TYR462G, VAL229D, VAL229G, VAL281D, VAL281G, VAL333D, VAL333G, VAL386D, VAL386G, VAL388D, VAL388G, VAL389D, VAL389G
• D-J: ALA271D, ALA319D, ALA419D, ARG265D, ARG339J, ARG340J, ARG345J, ASN263D, ASN307J, ASP269D, ASP341J, ASP374J, CYS266D, GLN260D, GLN262D, GLN277D, GLU315D, GLU316D, GLY264D, GLY274D, GLY322D, GLY342J, HIS417D, ILE317D, LEU272D, LEU273D, LEU278D, LEU321D, LEU418D, PRO318D, PRO320D, PRO420D, PRO467D, SER343J, SER494D, THR224D, THR267D, THR275D, THR276D, THR314D, THR337J, THR338J, TRP308J, TYR462D, VAL416D, VAL458D
• F-I: ALA271F, ALA271I, ALA466F, ALA466I, ARG223F, ARG223I, ASP269F, ASP269I, CYS266F, CYS266I, GLN277F, GLN277I, GLN463F, GLN463I, GLN469F, GLU315F, GLU315I, GLU316F, GLU464F, GLU464I, GLY270F, GLY270I, GLY274F, GLY274I, HIS460F, HIS460I, ILE317F, ILE317I, LEU272F, LEU272I, LEU273F, LEU273I, LEU278F, LEU278I, LEU321F, LEU321I, LYS225F, LYS225I, PHE461F, PHE461I, PRO226F, PRO226I, PRO467F, PRO467I, SER465F, SER465I, THR224F, THR224I, THR267F, THR267I, THR276F, THR276I, TYR462F, TYR462I
• G-H: ARG411H, ASP412H, GLY392G, HIS396G, HIS414H, SER393G, SER413H, THR394G, TYR444G
• G-J: ASP481G, GLY378J
• H-I: ASP481H, GLN379I, GLY378I, PRO480H, THR377I