3OAE

crystal structure of hpv16 l1 pentamer bound to heparin oligosaccharides

• Total interactions analyzed: 10
• Total true interactions: 10
• Strongest Interaction:
  • Chains: A-E
  • Int. Res.: 289
  • Norm. En. per Res.: -4.0073
• 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	-157.6605	-45.2023	-915.267	-1118.1298	286	63	18	37989	6	74	64
A-C	0.0	0.0	-28.7894	-28.7894	18	0	1	1291	0	1	2
A-D	-8.3647	0.0	-29.2371	-37.6018	20	2	1	1355	0	1	2
A-E	-185.7894	-43.8005	-928.506	-1158.0959	289	72	18	38535	6	74	66
B-C	-159.4969	-41.9387	-925.548	-1126.9836	287	66	17	38129	6	73	66
B-D	-9.7749	0.0	-33.5432	-43.3181	20	2	1	1468	0	1	2
B-E	-10.567	0.0	-31.8573	-42.4243	19	2	1	1456	0	1	2
C-D	-156.7134	-1.8952	-912.045	-1070.6536	287	64	18	38006	6	74	65
C-E	-8.5816	0.0	-31.605	-40.1866	20	0	1	1357	0	1	2
D-E	-164.7834	-45.5343	-933.548	-1143.8657	286	66	17	37961	6	74	65

Interface residues

• A-B: ALA132B, ALA134B, ALA136B, ALA139B, ALA207B, ALA20B, ALA215A, ALA215B, ALA264B, ALA284B, ALA287B, ALA304A, ALA304B, ALA316B, ALA346A, ALA347A, ALA44A, ARG109A, ARG144A, ARG144B, ARG251B, ARG252B, ARG258A, ARG258B, ARG263B, ARG315B, ARG338A, ARG365A, ARG41A, ARG466A, ASN124B, ASN131A, ASN131B, ASN143A, ASN143B, ASN192B, ASN216A, ASN216B, ASN262B, ASN270B, ASN285B, ASN290B, ASN308A, ASN320B, ASN341A, ASN357A, ASN359A, ASP127A, ASP127B, ASP128A, ASP128B, ASP142A, ASP142B, ASP150A, ASP184B, ASP202B, ASP209B, ASP223A, ASP233B, ASP273B, ASP274B, ASP303A, ASP371A, ASP458A, ASP460A, CYS146A, CYS185B, CYS225A, CYS229B, CYS345A, GLN111A, GLN153A, GLN153B, GLN155B, GLN181B, GLN214A, GLN214B, GLN254A, GLN254B, GLN305A, GLN317B, GLN373A, GLN461A, GLU106A, GLU130A, GLU130B, GLU145A, GLU167B, GLU189B, GLU219A, GLU219B, GLU240B, GLU253B, GLU269B, GLU26B, GLU362A, GLU368A, GLU369A, GLY108A, GLY110A, GLY114A, GLY116A, GLY119A, GLY140B, GLY166B, GLY170B, GLY172B, GLY183B, GLY204B, GLY206B, GLY243B, GLY265B, GLY268B, GLY279B, GLY281B, GLY297A, GLY297B, GLY318B, GLY367A, GLY46A, HIS120A, HIS168B, HIS259A, HIS259B, HIS319B, HIS366A, HIS47A, ILE117A, ILE147A, ILE165B, ILE191B, ILE224A, ILE235B, ILE277B, ILE306B, ILE348A, ILE52A, LEU113A, LEU122A, LEU122B, LEU123A, LEU126A, LEU126B, LEU188B, LEU190B, LEU213B, LEU222A, LEU260A, LEU260B, LEU275B, LEU286B, LEU344A, LEU364A, LEU372A, LEU42A, LEU43A, LEU459A, LEU464A, LEU469A, LEU470A, LEU61A, LYS125A, LYS125B, LYS152B, LYS171B, LYS217A, LYS217B, LYS230B, LYS236B, LYS278B, LYS309A, LYS356A, LYS361A, LYS467A, LYS53A, LYS54A, LYS64A, MET149A, MET208B, MET237B, MET255B, MET299A, MET299B, MET342A, PHE205B, PHE210B, PHE247B, PHE256A, PHE256B, PHE261A, PHE261B, PHE292B, PHE307A, PHE360A, PHE462A, PHE50A, PRO112A, PRO121A, PRO182B, PRO186B, PRO187B, PRO221A, PRO232B, PRO241B, PRO272B, PRO293B, PRO295A, PRO295B, PRO463A, PRO48A, PRO51A, PRO55A, SER118A, SER133B, SER148A, SER218A, SER218B, SER227A, SER239B, SER23B, SER280B, SER282B, SER288B, SER289B, SER296A, SER296B, SER298A, SER298B, SER302A, SER339A, SER343A, SER349A, SER40A, THR129A, THR129B, THR154B, THR203B, THR211A, THR211B, THR212B, THR226A, THR266B, THR283B, THR294A, THR294B, THR301A, THR337A, THR340A, THR350A, THR353A, THR354A, THR358A, THR39A, TRP169B, TYR135B, TYR151A, TYR231B, TYR234B, TYR242B, TYR249B, TYR276B, TYR291B, TYR355A, TYR363A, TYR370A, TYR390B, TYR49A, TYR70B, VAL107A, VAL115A, VAL141A, VAL141B, VAL178B, VAL180B, VAL201B, VAL21B, VAL220A, VAL220B, VAL22B, VAL238B, VAL257B, VAL267B, VAL271B, VAL300A, VAL45A, VAL62A
• A-C: ALA284C, ALA347A, ASN359A, GLU352A, GLY279C, GLY281C, ILE277C, LYS278C, LYS356A, PHE360A, SER280C, SER351A, THR283C, THR350A, THR353A, THR354A, TYR276C, TYR355A
• A-D: ALA284A, ALA347D, ASN359D, ASP273A, GLU352D, GLY279A, GLY281A, ILE277A, LYS278A, LYS356D, PHE360D, SER280A, SER349D, SER351D, THR283A, THR350D, THR353D, THR354D, TYR276A, TYR355D
• A-E: ALA132A, ALA134A, ALA136A, ALA139A, ALA207A, ALA20A, ALA215A, ALA215E, ALA264A, ALA284A, ALA287A, ALA304A, ALA304E, ALA316A, ALA346E, ALA347E, ALA44E, ARG109E, ARG144A, ARG144E, ARG251A, ARG252A, ARG258A, ARG258E, ARG263A, ARG315A, ARG338E, ARG365E, ARG41E, ARG466E, ASN124A, ASN131A, ASN131E, ASN143A, ASN143E, ASN192A, ASN216A, ASN216E, ASN262A, ASN270A, ASN285A, ASN290A, ASN308E, ASN320A, ASN341E, ASN357E, ASN359E, ASP127A, ASP127E, ASP128A, ASP128E, ASP142A, ASP142E, ASP150E, ASP184A, ASP202A, ASP209A, ASP223E, ASP233A, ASP273A, ASP274A, ASP303E, ASP371E, ASP458E, ASP460E, CYS146E, CYS185A, CYS225E, CYS229A, CYS345E, GLN111E, GLN153A, GLN153E, GLN155A, GLN181A, GLN214A, GLN214E, GLN254A, GLN254E, GLN305E, GLN317A, GLN373E, GLN461E, GLU106E, GLU130A, GLU130E, GLU145E, GLU167A, GLU189A, GLU219A, GLU219E, GLU240A, GLU253A, GLU269A, GLU26A, GLU362E, GLU368E, GLU369E, GLY108E, GLY110E, GLY114E, GLY116E, GLY119E, GLY140A, GLY166A, GLY170A, GLY172A, GLY183A, GLY204A, GLY206A, GLY243A, GLY265A, GLY268A, GLY279A, GLY281A, GLY297A, GLY297E, GLY318A, GLY367E, GLY46E, HIS120E, HIS168A, HIS259A, HIS259E, HIS319A, HIS366E, HIS36E, HIS47E, ILE117E, ILE147E, ILE165A, ILE191A, ILE224E, ILE235A, ILE277A, ILE306A, ILE348E, ILE52E, LEU113E, LEU122A, LEU122E, LEU123A, LEU123E, LEU126A, LEU126E, LEU188A, LEU190A, LEU213A, LEU222E, LEU246A, LEU260A, LEU260E, LEU275A, LEU286A, LEU344E, LEU364E, LEU372E, LEU42E, LEU43E, LEU459E, LEU464E, LEU469E, LEU470E, LEU61E, LYS125A, LYS125E, LYS152A, LYS171A, LYS217A, LYS217E, LYS230A, LYS236A, LYS278A, LYS309E, LYS356E, LYS361E, LYS467E, LYS53E, LYS54E, LYS64E, MET149E, MET208A, MET237A, MET255A, MET299A, MET299E, MET342E, PHE205A, PHE210A, PHE247A, PHE256A, PHE256E, PHE261A, PHE261E, PHE292A, PHE307E, PHE360E, PHE462E, PHE50E, PRO112E, PRO121E, PRO182A, PRO186A, PRO187A, PRO221E, PRO232A, PRO241A, PRO272A, PRO293A, PRO295A, PRO295E, PRO463E, PRO48E, PRO51E, PRO55E, SER118E, SER133A, SER148E, SER218A, SER218E, SER227E, SER239A, SER23A, SER280A, SER282A, SER288A, SER289A, SER296A, SER296E, SER298A, SER298E, SER302E, SER339E, SER343E, SER349E, SER40E, THR129A, THR129E, THR154A, THR203A, THR211A, THR211E, THR212A, THR226E, THR266A, THR283A, THR294A, THR294E, THR301E, THR337E, THR340E, THR350E, THR353E, THR354E, THR358E, THR39E, TRP169A, TYR135A, TYR151E, TYR231A, TYR234A, TYR242A, TYR249A, TYR276A, TYR291A, TYR355E, TYR363E, TYR370E, TYR390A, TYR49E, TYR70A, VAL107E, VAL115E, VAL141A, VAL141E, VAL178A, VAL180A, VAL201A, VAL21A, VAL220A, VAL220E, VAL22A, VAL238A, VAL257A, VAL267A, VAL271A, VAL300E, VAL45E, VAL62E
• B-C: ALA132C, ALA134C, ALA136C, ALA139C, ALA207C, ALA20C, ALA215B, ALA215C, ALA264C, ALA284C, ALA287C, ALA304B, ALA304C, ALA316C, ALA346B, ALA347B, ALA44B, ARG109B, ARG144B, ARG144C, ARG251C, ARG252C, ARG258B, ARG258C, ARG263C, ARG315C, ARG338B, ARG365B, ARG41B, ARG466B, ASN124C, ASN131B, ASN131C, ASN143B, ASN143C, ASN192C, ASN216B, ASN216C, ASN262C, ASN270C, ASN285C, ASN290C, ASN308B, ASN320C, ASN341B, ASN357B, ASN359B, ASP127B, ASP127C, ASP128B, ASP128C, ASP142B, ASP142C, ASP150B, ASP184C, ASP202C, ASP209C, ASP223B, ASP233C, ASP273C, ASP274C, ASP303B, ASP371B, ASP458B, ASP460B, CYS146B, CYS185C, CYS225B, CYS229C, CYS345B, GLN111B, GLN153B, GLN153C, GLN155C, GLN181C, GLN214B, GLN214C, GLN254B, GLN254C, GLN305B, GLN317C, GLN373B, GLN461B, GLU106B, GLU130B, GLU130C, GLU145B, GLU167C, GLU189C, GLU219C, GLU240C, GLU253C, GLU269C, GLU26C, GLU362B, GLU368B, GLU369B, GLY108B, GLY110B, GLY114B, GLY116B, GLY119B, GLY140C, GLY166C, GLY170C, GLY172C, GLY183C, GLY204C, GLY206C, GLY243C, GLY265C, GLY268C, GLY279C, GLY281C, GLY297B, GLY297C, GLY318C, GLY367B, GLY46B, HIS120B, HIS168C, HIS259B, HIS259C, HIS319C, HIS366B, HIS47B, ILE117B, ILE147B, ILE165C, ILE191C, ILE224B, ILE235C, ILE277C, ILE306C, ILE348B, ILE52B, LEU113B, LEU122B, LEU122C, LEU123B, LEU126B, LEU126C, LEU156C, LEU188C, LEU190C, LEU213C, LEU222B, LEU250C, LEU260B, LEU260C, LEU275C, LEU286C, LEU344B, LEU364B, LEU372B, LEU42B, LEU43B, LEU459B, LEU464B, LEU469B, LEU470B, LEU61B, LYS125B, LYS125C, LYS152C, LYS171C, LYS217B, LYS217C, LYS230C, LYS236C, LYS278C, LYS309B, LYS356B, LYS361B, LYS467B, LYS53B, LYS54B, LYS64B, MET149B, MET208C, MET237C, MET255C, MET299B, MET299C, MET342B, PHE205C, PHE210C, PHE247C, PHE256B, PHE256C, PHE261B, PHE261C, PHE292C, PHE307B, PHE360B, PHE462B, PHE50B, PRO112B, PRO121B, PRO182C, PRO186C, PRO187C, PRO221B, PRO232C, PRO241C, PRO272C, PRO293C, PRO295B, PRO295C, PRO463B, PRO48B, PRO51B, PRO55B, SER118B, SER133C, SER148B, SER218B, SER218C, SER227B, SER239C, SER23C, SER280C, SER282C, SER288C, SER289C, SER296B, SER296C, SER298B, SER298C, SER302B, SER339B, SER343B, SER349B, SER40B, THR129B, THR129C, THR154C, THR203C, THR211B, THR211C, THR212C, THR226B, THR266C, THR283C, THR294B, THR294C, THR301B, THR337B, THR340B, THR350B, THR353B, THR354B, THR358B, THR39B, TRP169C, TYR135C, TYR151B, TYR231C, TYR234C, TYR242C, TYR249C, TYR276C, TYR291C, TYR355B, TYR363B, TYR370B, TYR390C, TYR49B, TYR70C, VAL107B, VAL115B, VAL141B, VAL141C, VAL178C, VAL180C, VAL201C, VAL21C, VAL220B, VAL220C, VAL22C, VAL238C, VAL257C, VAL267C, VAL271C, VAL300B, VAL45B, VAL62B
• B-D: ALA284D, ALA347B, ASN359B, ASP273D, GLU352B, GLY279D, GLY281D, ILE277D, LYS278D, LYS356B, PHE360B, SER280D, SER349B, SER351B, THR283D, THR350B, THR353B, THR354B, TYR276D, TYR355B
• B-E: ALA284B, ALA347E, ASN359E, ASP273B, GLU352E, GLY279B, GLY281B, ILE277B, LYS278B, LYS356E, PHE360E, SER280B, SER351E, THR283B, THR350E, THR353E, THR354E, TYR276B, TYR355E
• C-D: ALA132D, ALA134D, ALA136D, ALA139D, ALA207D, ALA20D, ALA215C, ALA215D, ALA264D, ALA284D, ALA287D, ALA304C, ALA304D, ALA316D, ALA346C, ALA347C, ALA44C, ARG109C, ARG144C, ARG144D, ARG251D, ARG252D, ARG258C, ARG258D, ARG263D, ARG315D, ARG338C, ARG365C, ARG41C, ARG466C, ASN124D, ASN131C, ASN131D, ASN143C, ASN143D, ASN192D, ASN216C, ASN216D, ASN262D, ASN270D, ASN285D, ASN290D, ASN308C, ASN320D, ASN341C, ASN357C, ASN359C, ASP127C, ASP127D, ASP128C, ASP128D, ASP142C, ASP142D, ASP150C, ASP184D, ASP202D, ASP209D, ASP223C, ASP233D, ASP273D, ASP274D, ASP303C, ASP371C, ASP458C, ASP460C, CYS146C, CYS185D, CYS225C, CYS229D, CYS345C, GLN111C, GLN153C, GLN153D, GLN155D, GLN181D, GLN214C, GLN214D, GLN254C, GLN254D, GLN305C, GLN317D, GLN373C, GLN461C, GLU106C, GLU130C, GLU130D, GLU145C, GLU167D, GLU189D, GLU219D, GLU240D, GLU253D, GLU269D, GLU26D, GLU362C, GLU368C, GLU369C, GLY108C, GLY110C, GLY114C, GLY116C, GLY119C, GLY140D, GLY166D, GLY170D, GLY172D, GLY183D, GLY204D, GLY206D, GLY243D, GLY265D, GLY268D, GLY279D, GLY281D, GLY297C, GLY297D, GLY318D, GLY367C, GLY46C, HIS120C, HIS168D, HIS259C, HIS259D, HIS319D, HIS366C, HIS47C, ILE117C, ILE147C, ILE165D, ILE191D, ILE224C, ILE235D, ILE277D, ILE306D, ILE348C, ILE52C, LEU113C, LEU122C, LEU122D, LEU123C, LEU126C, LEU126D, LEU156D, LEU188D, LEU190D, LEU213D, LEU222C, LEU246D, LEU260C, LEU260D, LEU275D, LEU286D, LEU344C, LEU364C, LEU372C, LEU42C, LEU43C, LEU459C, LEU464C, LEU469C, LEU470C, LEU61C, LYS125C, LYS125D, LYS152D, LYS171D, LYS217C, LYS217D, LYS230D, LYS236D, LYS278D, LYS309C, LYS356C, LYS361C, LYS467C, LYS53C, LYS54C, LYS64C, MET149C, MET208D, MET237D, MET255D, MET299C, MET299D, MET342C, PHE205D, PHE210D, PHE247D, PHE256C, PHE256D, PHE261C, PHE261D, PHE292D, PHE307C, PHE360C, PHE462C, PHE50C, PRO112C, PRO121C, PRO182D, PRO186D, PRO187D, PRO221C, PRO232D, PRO241D, PRO272D, PRO293D, PRO295C, PRO295D, PRO463C, PRO48C, PRO51C, PRO55C, SER118C, SER133D, SER148C, SER218C, SER218D, SER227C, SER239D, SER23D, SER280D, SER282D, SER288D, SER289D, SER296C, SER296D, SER298C, SER298D, SER302C, SER339C, SER343C, SER349C, SER40C, THR129C, THR129D, THR154D, THR203D, THR211C, THR211D, THR212D, THR226C, THR266D, THR283D, THR294C, THR294D, THR301C, THR337C, THR340C, THR350C, THR353C, THR354C, THR358C, THR39C, TRP169D, TYR135D, TYR151C, TYR231D, TYR234D, TYR242D, TYR249D, TYR276D, TYR291D, TYR355C, TYR363C, TYR370C, TYR390D, TYR49C, TYR70D, VAL107C, VAL115C, VAL141C, VAL141D, VAL178D, VAL180D, VAL201D, VAL21D, VAL220C, VAL220D, VAL22D, VAL238D, VAL257D, VAL267D, VAL271D, VAL300C, VAL45C, VAL62C
• C-E: ALA284E, ALA347C, ASN359C, ASP273E, GLU352C, GLY279E, GLY281E, ILE277E, LYS278E, LYS356C, PHE360C, SER280E, SER349C, SER351C, THR283E, THR350C, THR353C, THR354C, TYR276E, TYR355C
• D-E: ALA132E, ALA134E, ALA136E, ALA139E, ALA207E, ALA20E, ALA215D, ALA215E, ALA264E, ALA284E, ALA287E, ALA304D, ALA304E, ALA316E, ALA346D, ALA347D, ALA44D, ARG109D, ARG144D, ARG144E, ARG251E, ARG252E, ARG258D, ARG258E, ARG263E, ARG315E, ARG338D, ARG365D, ARG41D, ARG466D, ASN124E, ASN131D, ASN131E, ASN143D, ASN143E, ASN192E, ASN216D, ASN216E, ASN262E, ASN270E, ASN285E, ASN290E, ASN308D, ASN320E, ASN341D, ASN357D, ASN359D, ASP127D, ASP127E, ASP128D, ASP128E, ASP142D, ASP142E, ASP150D, ASP184E, ASP202E, ASP209E, ASP223D, ASP233E, ASP273E, ASP274E, ASP303D, ASP371D, ASP458D, ASP460D, CYS146D, CYS185E, CYS225D, CYS229E, CYS345D, GLN111D, GLN153D, GLN153E, GLN155E, GLN181E, GLN214D, GLN214E, GLN254D, GLN254E, GLN305D, GLN317E, GLN373D, GLN461D, GLU106D, GLU130D, GLU130E, GLU145D, GLU167E, GLU189E, GLU219E, GLU240E, GLU253E, GLU269E, GLU26E, GLU362D, GLU368D, GLU369D, GLY108D, GLY110D, GLY114D, GLY116D, GLY119D, GLY140E, GLY166E, GLY170E, GLY172E, GLY183E, GLY204E, GLY206E, GLY243E, GLY265E, GLY268E, GLY279E, GLY281E, GLY297D, GLY297E, GLY318E, GLY367D, GLY46D, HIS120D, HIS168E, HIS259D, HIS259E, HIS319E, HIS366D, HIS47D, ILE117D, ILE147D, ILE165E, ILE191E, ILE224D, ILE235E, ILE277E, ILE306E, ILE348D, ILE52D, LEU113D, LEU122D, LEU122E, LEU123D, LEU123E, LEU126D, LEU126E, LEU188E, LEU190E, LEU213E, LEU222D, LEU246E, LEU260D, LEU260E, LEU275E, LEU286E, LEU344D, LEU364D, LEU372D, LEU42D, LEU43D, LEU459D, LEU464D, LEU469D, LEU470D, LEU61D, LYS125D, LYS125E, LYS152E, LYS171E, LYS217D, LYS217E, LYS230E, LYS236E, LYS278E, LYS309D, LYS356D, LYS361D, LYS467D, LYS53D, LYS54D, LYS64D, MET149D, MET208E, MET237E, MET255E, MET299D, MET299E, MET342D, PHE205E, PHE210E, PHE247E, PHE256D, PHE256E, PHE261D, PHE261E, PHE292E, PHE307D, PHE360D, PHE462D, PHE50D, PRO112D, PRO121D, PRO182E, PRO186E, PRO187E, PRO221D, PRO232E, PRO241E, PRO272E, PRO293E, PRO295D, PRO295E, PRO463D, PRO48D, PRO51D, PRO55D, SER118D, SER133E, SER148D, SER218D, SER218E, SER227D, SER239E, SER23E, SER280E, SER282E, SER288E, SER289E, SER296D, SER296E, SER298D, SER298E, SER302D, SER339D, SER343D, SER349D, SER40D, THR129D, THR129E, THR154E, THR203E, THR211D, THR212E, THR226D, THR266E, THR283E, THR294D, THR294E, THR301D, THR337D, THR340D, THR350D, THR353D, THR354D, THR358D, THR39D, TRP169E, TYR135E, TYR151D, TYR231E, TYR234E, TYR242E, TYR249E, TYR276E, TYR291E, TYR355D, TYR363D, TYR370D, TYR390E, TYR49D, TYR70E, VAL107D, VAL115D, VAL141D, VAL141E, VAL178E, VAL180E, VAL201E, VAL21E, VAL220D, VAL220E, VAL22E, VAL238E, VAL257E, VAL267E, VAL271E, VAL300D, VAL45D, VAL62D