3S6Y

structure of reovirus attachment protein sigma1 in complex with alpha- 2,6-sialyllactose

• Total interactions analyzed: 3
• Total true interactions: 3
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 323
  • Norm. En. per Res.: -4.7622
• Hub Node: A(2)

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	-327.7827	13.3954	-1095.38	-1409.7673	318	75	37	42499	2	30	24
A-C	-257.2315	-1.2823	-1148.2	-1406.7137	319	76	36	43253	3	30	24
B-C	-328.6716	-0.693	-1208.84	-1538.2046	323	64	41	45084	3	29	23

Interface residues

• A-B: ALA173A, ALA173B, ALA175B, ALA200A, ALA200B, ALA248A, ALA248B, ALA255A, ALA255B, ALA257A, ALA257B, ALA301A, ALA301B, ALA354A, ALA386B, ALA396B, ALA400A, ALA400B, ALA445A, ARG163B, ARG180A, ARG183A, ARG202A, ARG202B, ARG219A, ARG219B, ARG245A, ARG245B, ARG262A, ARG262B, ARG290A, ARG290B, ARG297B, ARG314A, ARG314B, ARG316A, ARG429B, ARG452B, ASN167A, ASN167B, ASN181A, ASN182A, ASN182B, ASN189B, ASN197A, ASN198A, ASN206B, ASN210A, ASN210B, ASN213A, ASN221B, ASN229A, ASN230A, ASN231A, ASN243A, ASN243B, ASN264A, ASN282A, ASN295B, ASN312A, ASN338A, ASN415B, ASP190B, ASP223B, ASP240A, ASP240B, ASP271A, ASP271B, ASP275B, ASP302A, ASP340A, ASP345A, ASP345B, ASP346A, ASP346B, ASP390B, CYS351A, GLN168A, GLN168B, GLN212A, GLN212B, GLN217A, GLN217B, GLN224A, GLN224B, GLN226A, GLN251A, GLN251B, GLN286A, GLN317A, GLN397A, GLN397B, GLN410A, GLU250A, GLU250B, GLU280A, GLU431B, GLY169A, GLY169B, GLY174B, GLY187A, GLY187B, GLY191A, GLY191B, GLY196A, GLY205B, GLY208A, GLY208B, GLY214A, GLY215A, GLY247A, GLY247B, GLY285A, GLY305A, GLY306A, GLY308A, GLY308B, GLY395B, GLY402A, GLY432B, GLY433B, GLY434B, HIS349A, HIS349B, HIS388B, ILE179A, ILE179B, ILE201A, ILE201B, ILE211A, ILE211B, ILE227A, ILE242A, ILE242B, ILE246A, ILE246B, ILE249A, ILE249B, ILE274A, ILE274B, ILE281A, ILE300A, ILE300B, ILE307A, ILE307B, ILE341A, ILE343A, ILE348A, ILE348B, ILE350A, ILE401A, LEU166B, LEU177A, LEU177B, LEU188A, LEU188B, LEU192A, LEU192B, LEU194A, LEU199A, LEU199B, LEU203A, LEU203B, LEU209A, LEU209B, LEU216A, LEU216B, LEU232A, LEU232B, LEU234A, LEU234B, LEU261A, LEU261B, LEU263A, LEU263B, LEU270A, LEU270B, LEU273A, LEU273B, LEU279A, LEU279B, LEU287A, LEU287B, LEU296A, LEU296B, LEU352A, LEU416B, LYS235A, LYS235B, LYS268A, LYS268B, LYS414A, LYS414B, LYS442A, MET184A, MET184B, MET186A, MET186B, MET272A, MET272B, MET309A, MET309B, MET412A, MET412B, MET446A, PHE218A, PHE218B, PHE220A, PHE220B, PHE225A, PHE225B, PHE239A, PHE239B, PHE315A, PHE342A, PHE355A, PHE387B, PHE454B, PRO176A, PRO176B, PRO204B, PRO260A, PRO260B, PRO294A, PRO294B, PRO299A, PRO299B, PRO311A, PRO353A, PRO385B, PRO409A, PRO444A, PRO451B, SER172A, SER172B, SER178A, SER178B, SER195A, SER241B, SER244A, SER244B, SER252A, SER252B, SER256A, SER256B, SER265A, SER266A, SER276B, SER277B, SER283A, SER284A, SER291A, SER304A, SER310A, SER310B, SER339A, SER413A, SER413B, SER435B, SER449A, SER449B, SER453B, THR171A, THR171B, THR185A, THR193A, THR193B, THR207B, THR222B, THR233A, THR236A, THR259B, THR267A, THR278A, THR278B, THR288A, THR288B, THR292B, THR393B, THR398A, THR398B, THR408A, THR447A, THR455B, TRP417B, TRP443A, TYR253A, TYR253B, TYR298B, TYR313A, TYR313B, TYR347A, TYR347B, TYR394B, TYR411A, TYR411B, TYR450A, TYR450B, VAL170A, VAL170B, VAL228A, VAL238A, VAL238B, VAL254A, VAL254B, VAL258B, VAL269A, VAL289A, VAL289B, VAL303A, VAL344A, VAL344B, VAL391B, VAL392B, VAL399A, VAL399B, VAL418B, VAL448A
• A-C: ALA173A, ALA173C, ALA175A, ALA200A, ALA200C, ALA248A, ALA248C, ALA255A, ALA255C, ALA257A, ALA257C, ALA301A, ALA301C, ALA354C, ALA386A, ALA396A, ALA400A, ALA400C, ALA445C, ARG180C, ARG183C, ARG202A, ARG202C, ARG219A, ARG219C, ARG245A, ARG245C, ARG262A, ARG262C, ARG290A, ARG290C, ARG297A, ARG314A, ARG314C, ARG316C, ARG429A, ARG452A, ASN167A, ASN167C, ASN181C, ASN182A, ASN182C, ASN189A, ASN197C, ASN198C, ASN206A, ASN210A, ASN210C, ASN213C, ASN221A, ASN229C, ASN230C, ASN231C, ASN243A, ASN243C, ASN264C, ASN282C, ASN295A, ASN312C, ASN338C, ASN415A, ASP190A, ASP223A, ASP240C, ASP271A, ASP271C, ASP275A, ASP302C, ASP340C, ASP345A, ASP345C, ASP346A, ASP346C, ASP390A, CYS351C, GLN168A, GLN168C, GLN212A, GLN212C, GLN217A, GLN217C, GLN224A, GLN224C, GLN226A, GLN226C, GLN251A, GLN251C, GLN286C, GLN317C, GLN397A, GLN397C, GLN410C, GLU250A, GLU250C, GLU280A, GLU280C, GLU431A, GLY169A, GLY169C, GLY174A, GLY187A, GLY187C, GLY191A, GLY191C, GLY196C, GLY205A, GLY208A, GLY208C, GLY214C, GLY215C, GLY247A, GLY247C, GLY285C, GLY305C, GLY306C, GLY308A, GLY308C, GLY395A, GLY402C, GLY432A, GLY433A, GLY434A, HIS349A, HIS349C, HIS388A, ILE179A, ILE179C, ILE201A, ILE201C, ILE211A, ILE211C, ILE227C, ILE242A, ILE242C, ILE246A, ILE246C, ILE249A, ILE249C, ILE274A, ILE274C, ILE281A, ILE281C, ILE300A, ILE300C, ILE307A, ILE307C, ILE341C, ILE343C, ILE348A, ILE348C, ILE350C, ILE401C, LEU166C, LEU177A, LEU177C, LEU188A, LEU188C, LEU192A, LEU192C, LEU194C, LEU199A, LEU199C, LEU203A, LEU203C, LEU209A, LEU209C, LEU216A, LEU216C, LEU232A, LEU232C, LEU234A, LEU234C, LEU261A, LEU261C, LEU263A, LEU263C, LEU270A, LEU270C, LEU273A, LEU273C, LEU279A, LEU279C, LEU287A, LEU287C, LEU296A, LEU296C, LEU352C, LEU416A, LYS235A, LYS235C, LYS268A, LYS268C, LYS414A, LYS414C, LYS442C, MET184A, MET184C, MET186A, MET186C, MET272A, MET272C, MET309A, MET309C, MET412A, MET412C, MET446C, PHE218A, PHE218C, PHE220A, PHE220C, PHE225A, PHE225C, PHE239A, PHE239C, PHE315C, PHE342C, PHE355C, PHE387A, PHE454A, PRO176A, PRO176C, PRO204A, PRO260A, PRO260C, PRO294A, PRO294C, PRO299A, PRO299C, PRO311C, PRO353C, PRO385A, PRO409C, PRO444C, PRO451A, SER172A, SER172C, SER178A, SER178C, SER195C, SER241A, SER241C, SER244A, SER244C, SER252A, SER252C, SER256A, SER256C, SER265C, SER266C, SER276A, SER277A, SER284C, SER291C, SER304C, SER310A, SER310C, SER339C, SER413A, SER413C, SER435A, SER449A, SER449C, SER453A, THR171A, THR171C, THR185C, THR193A, THR193C, THR207A, THR222A, THR233A, THR233C, THR236C, THR259A, THR267C, THR278A, THR278C, THR288A, THR288C, THR292A, THR393A, THR398A, THR398C, THR408C, THR447C, THR455A, TRP417A, TRP443C, TYR253A, TYR253C, TYR298A, TYR313A, TYR313C, TYR347A, TYR347C, TYR394A, TYR411A, TYR411C, TYR450A, VAL170A, VAL170C, VAL228C, VAL238A, VAL238C, VAL254A, VAL254C, VAL258A, VAL269C, VAL289A, VAL289C, VAL303C, VAL344A, VAL344C, VAL391A, VAL392A, VAL399A, VAL399C, VAL418A, VAL448C
• B-C: ALA173B, ALA173C, ALA175C, ALA200B, ALA200C, ALA248B, ALA248C, ALA255B, ALA255C, ALA257B, ALA257C, ALA301B, ALA301C, ALA354B, ALA386C, ALA396C, ALA400B, ALA400C, ALA445B, ARG163B, ARG180B, ARG183B, ARG202B, ARG202C, ARG219B, ARG219C, ARG245B, ARG245C, ARG262B, ARG262C, ARG290B, ARG290C, ARG297C, ARG314B, ARG314C, ARG316B, ARG429C, ARG452C, ASN167B, ASN167C, ASN181B, ASN182B, ASN182C, ASN189C, ASN197B, ASN198B, ASN206C, ASN210B, ASN210C, ASN213B, ASN221C, ASN229B, ASN230B, ASN231B, ASN243B, ASN243C, ASN264B, ASN282B, ASN295C, ASN312B, ASN338B, ASN415C, ASP190C, ASP223C, ASP240B, ASP240C, ASP271B, ASP271C, ASP275C, ASP302B, ASP340B, ASP345B, ASP345C, ASP346B, ASP346C, ASP390C, CYS351B, GLN168B, GLN168C, GLN212B, GLN212C, GLN217B, GLN217C, GLN224B, GLN224C, GLN226B, GLN251B, GLN251C, GLN286B, GLN317B, GLN397B, GLN397C, GLN410B, GLU250B, GLU250C, GLU280B, GLU431C, GLY169B, GLY169C, GLY174C, GLY187B, GLY187C, GLY191B, GLY191C, GLY196B, GLY205C, GLY208B, GLY208C, GLY214B, GLY215B, GLY247B, GLY247C, GLY285B, GLY305B, GLY306B, GLY308B, GLY308C, GLY395C, GLY402B, GLY432C, GLY433C, GLY434C, HIS349B, HIS349C, HIS388C, ILE179B, ILE179C, ILE201B, ILE201C, ILE211B, ILE211C, ILE227B, ILE242B, ILE242C, ILE246B, ILE246C, ILE249B, ILE249C, ILE274B, ILE274C, ILE281B, ILE300B, ILE300C, ILE307B, ILE307C, ILE341B, ILE343B, ILE343C, ILE348B, ILE348C, ILE350B, ILE401B, LEU166B, LEU166C, LEU177B, LEU177C, LEU188B, LEU188C, LEU192B, LEU192C, LEU194B, LEU199B, LEU199C, LEU203B, LEU203C, LEU209B, LEU209C, LEU216B, LEU216C, LEU232B, LEU232C, LEU234B, LEU234C, LEU261B, LEU261C, LEU263B, LEU263C, LEU270B, LEU270C, LEU273B, LEU273C, LEU279B, LEU279C, LEU287B, LEU287C, LEU296B, LEU296C, LEU352B, LEU416C, LYS235B, LYS235C, LYS268B, LYS268C, LYS414B, LYS414C, LYS442B, MET184B, MET184C, MET186B, MET186C, MET272B, MET272C, MET309B, MET309C, MET412B, MET412C, MET446B, PHE218B, PHE218C, PHE220B, PHE220C, PHE225B, PHE225C, PHE239B, PHE239C, PHE315B, PHE342B, PHE387C, PHE454C, PRO164B, PRO176B, PRO176C, PRO204C, PRO260B, PRO260C, PRO294B, PRO294C, PRO299B, PRO299C, PRO311B, PRO353B, PRO385C, PRO409B, PRO444B, PRO451B, PRO451C, SER172B, SER172C, SER178B, SER178C, SER195B, SER241C, SER244B, SER244C, SER252B, SER252C, SER256B, SER256C, SER265B, SER266B, SER276C, SER277C, SER284B, SER291B, SER304B, SER310B, SER310C, SER339B, SER413B, SER413C, SER435C, SER449B, SER449C, SER453C, THR171B, THR171C, THR185B, THR193B, THR193C, THR207C, THR222C, THR233B, THR233C, THR236B, THR259C, THR267B, THR278B, THR278C, THR288B, THR288C, THR292C, THR393C, THR398B, THR398C, THR408B, THR447B, THR455C, TRP417C, TRP443B, TYR253B, TYR253C, TYR298C, TYR313B, TYR313C, TYR347B, TYR347C, TYR394C, TYR411B, TYR411C, TYR450C, VAL165B, VAL165C, VAL170B, VAL170C, VAL228B, VAL238B, VAL238C, VAL254B, VAL254C, VAL258C, VAL269B, VAL269C, VAL289B, VAL289C, VAL303B, VAL344B, VAL344C, VAL391C, VAL392C, VAL399B, VAL399C, VAL418C, VAL448B