3QND

crystal structure of ad37 fiber knob in complex with trivalent sialic acid inhibitor

• Total interactions analyzed: 15
• Total true interactions: 9
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 105
  • Norm. En. per Res.: -3.9483
• 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	-72.0359	-26.1774	-300.301	-398.5142	107	16	5	11985	2	15	12
A-C	-75.6519	-22.2972	-289.465	-387.4141	104	16	5	11904	2	18	12
A-G	-2.4561	7.0652	-10.5577	-5.9487	10	0	0	511	1	3	5
B-C	-68.107	-4.9909	-283.525	-356.6229	106	11	5	11641	2	16	14
B-E	0.0	0.0	-0.5276	-0.5276	6	0	0	83	0	4	5
C-F	0.0	-3.1543	-5.6597	-8.814	16	0	0	570	0	3	7
E-F	-82.2738	-29.1779	-303.119	-414.5707	105	19	5	12099	2	16	12
E-G	-82.4494	-21.3278	-283.667	-387.4442	106	15	5	11612	2	18	14
F-G	-70.9822	-22.5766	-290.712	-384.2708	105	14	5	11705	2	17	15

Interface residues

• A-B: ALA219A, ALA219B, ALA292B, ALA303B, ALA363B, ARG184A, ARG270A, ARG304B, ASN195A, ASN220A, ASN273A, ASN289B, ASN340B, ASP191A, ASP305B, ASP318A, CYS213A, CYS213B, GLN216B, GLN319A, GLN364B, GLU351A, GLU353A, GLU365B, GLY214A, GLY214B, GLY272A, GLY285B, GLY309B, GLY314A, GLY315A, HIS231A, ILE217A, ILE217B, ILE224A, ILE232A, ILE284B, ILE306B, ILE311A, ILE362B, LEU186A, LEU206A, LEU208A, LEU210A, LEU218A, LEU218B, LEU223A, LEU290B, LEU313A, LYS205A, LYS212A, LYS212B, LYS300B, LYS301B, LYS316A, LYS324B, PHE286A, PHE327B, PHE352A, PHE357A, PHE357B, PHE359A, PHE359B, PRO190A, PRO194A, PRO294B, PRO317A, PRO320A, SER193A, SER215B, SER222A, SER271A, SER274A, SER299B, SER342B, SER356A, SER360A, SER360B, THR183A, THR185A, THR188A, THR189A, THR192A, THR207A, THR211A, THR211B, THR310A, THR310B, THR325B, THR326B, THR354A, THR355A, THR358A, THR358B, TRP187A, TYR293B, TYR302B, TYR308B, TYR312A, TYR361B, VAL209A, VAL221A, VAL225A, VAL226A, VAL291B, VAL307B, VAL322B
• A-C: ALA219A, ALA219C, ALA292A, ALA303A, ALA363A, ARG184C, ARG270C, ARG304A, ASN195C, ASN220C, ASN273C, ASN289A, ASN340A, ASP191C, ASP305A, ASP318C, CYS213A, CYS213C, GLN216A, GLN319C, GLN364A, GLU351C, GLU353C, GLU365A, GLY214A, GLY214C, GLY272C, GLY285A, GLY309A, GLY314C, GLY315C, HIS231C, ILE217A, ILE217C, ILE224C, ILE232C, ILE306A, ILE311C, ILE362A, LEU186C, LEU206C, LEU208C, LEU210C, LEU218A, LEU218C, LEU223C, LEU290A, LEU313C, LYS205C, LYS212A, LYS212C, LYS300A, LYS301A, LYS316C, LYS324A, PHE286C, PHE327A, PHE352C, PHE357A, PHE357C, PHE359A, PHE359C, PRO190C, PRO294A, PRO317C, PRO320C, SER193C, SER215A, SER222C, SER274C, SER299A, SER342A, SER344A, SER356C, SER360A, SER360C, THR185C, THR188C, THR189C, THR192C, THR207C, THR211A, THR211C, THR310A, THR310C, THR325A, THR326A, THR354C, THR355C, THR358A, THR358C, TRP187C, TYR293A, TYR302A, TYR308A, TYR312C, TYR361A, VAL209C, VAL221C, VAL225C, VAL226C, VAL291A, VAL307A, VAL322A
• A-G: ASN235A, ASN253G, GLU281G, GLU348A, LYS236A, LYS282G, PRO239A, THR346A, TYR280G, VAL255G
• B-C: ALA219B, ALA219C, ALA292C, ALA303C, ALA363C, ARG184B, ARG270B, ARG304C, ASN195B, ASN220B, ASN273B, ASN289C, ASN340C, ASP182B, ASP191B, ASP305C, ASP318B, CYS213B, CYS213C, GLN216C, GLN319B, GLN364C, GLU351B, GLU353B, GLU365C, GLY214B, GLY214C, GLY272B, GLY285C, GLY309C, GLY314B, GLY315B, HIS231B, ILE217B, ILE217C, ILE224B, ILE232B, ILE306C, ILE311B, ILE362C, LEU186B, LEU206B, LEU208B, LEU210B, LEU218B, LEU218C, LEU223B, LEU290C, LEU313B, LYS205B, LYS212B, LYS212C, LYS300C, LYS301C, LYS316B, LYS324C, PHE286B, PHE327C, PHE352B, PHE357B, PHE357C, PHE359B, PHE359C, PRO190B, PRO194B, PRO294C, PRO317B, PRO320B, SER193B, SER215C, SER222B, SER274B, SER299C, SER342C, SER344C, SER356B, SER360B, SER360C, THR185B, THR188B, THR189B, THR192B, THR207B, THR211B, THR211C, THR310B, THR310C, THR325C, THR326C, THR354B, THR355B, THR358B, THR358C, TRP187B, TYR293C, TYR302C, TYR308C, TYR312B, TYR361C, VAL209B, VAL221B, VAL225B, VAL226B, VAL291C, VAL307C, VAL322C
• B-E: ASN253E, GLU365E, ILE284E, LYS236B, LYS252E, LYS282E
• C-F: ALA283F, ASN234C, ASN238C, ASN349C, GLU281F, GLU348C, GLU365F, GLY285F, ILE284F, LYS212F, LYS236C, LYS282F, PHE269F, PHE286F, THR183F, THR237C
• E-F: ALA219E, ALA219F, ALA292F, ALA303F, ALA363F, ARG184E, ARG270E, ARG304F, ASN195E, ASN220E, ASN273E, ASN289F, ASN340F, ASP191E, ASP305F, ASP318E, CYS213E, CYS213F, GLN216F, GLN319E, GLN364F, GLU351E, GLU353E, GLU365F, GLY214E, GLY214F, GLY272E, GLY285F, GLY309F, GLY314E, GLY315E, HIS231E, ILE217E, ILE217F, ILE224E, ILE232E, ILE306F, ILE311E, ILE362F, LEU186E, LEU206E, LEU208E, LEU210E, LEU218E, LEU218F, LEU223E, LEU290F, LEU313E, LYS205E, LYS212E, LYS212F, LYS300F, LYS301F, LYS316E, LYS324F, PHE286E, PHE327F, PHE352E, PHE357E, PHE357F, PHE359E, PHE359F, PRO190E, PRO194E, PRO294F, PRO317E, PRO320E, SER193E, SER215F, SER222E, SER274E, SER299F, SER342F, SER356E, SER360E, SER360F, THR183E, THR185E, THR188E, THR189E, THR192E, THR207E, THR211E, THR211F, THR310E, THR310F, THR325F, THR326F, THR354E, THR355E, THR358E, THR358F, TRP187E, TYR293F, TYR302F, TYR308F, TYR312E, TYR361F, VAL209E, VAL221E, VAL225E, VAL226E, VAL291F, VAL307F, VAL322F
• E-G: ALA219E, ALA219G, ALA292E, ALA303E, ALA363E, ARG184G, ARG270G, ARG304E, ASN195G, ASN220G, ASN273G, ASN289E, ASN340E, ASP182G, ASP191G, ASP305E, ASP318G, CYS213E, CYS213G, GLN216E, GLN319G, GLN364E, GLU351G, GLU353G, GLU365E, GLY214E, GLY214G, GLY272G, GLY285E, GLY309E, GLY314G, GLY315G, HIS231G, ILE217E, ILE217G, ILE224G, ILE232G, ILE306E, ILE311G, ILE362E, LEU186G, LEU206G, LEU208G, LEU210G, LEU218E, LEU218G, LEU223G, LEU290E, LEU313G, LYS205G, LYS212E, LYS212G, LYS300E, LYS301E, LYS316G, LYS324E, PHE286G, PHE327E, PHE352G, PHE357E, PHE357G, PHE359E, PHE359G, PRO190G, PRO194G, PRO294E, PRO317G, PRO320G, SER193G, SER215E, SER222G, SER274G, SER299E, SER342E, SER344E, SER356G, SER360E, SER360G, THR185G, THR188G, THR189G, THR192G, THR207G, THR211E, THR211G, THR310E, THR310G, THR325E, THR326E, THR354G, THR355G, THR358E, THR358G, TRP187G, TYR293E, TYR302E, TYR308E, TYR312G, TYR361E, VAL209G, VAL221G, VAL225G, VAL226G, VAL291E, VAL307E, VAL322E
• F-G: ALA219F, ALA219G, ALA292G, ALA303G, ALA363G, ARG184F, ARG270F, ARG304G, ASN195F, ASN220F, ASN273F, ASN289G, ASN340G, ASP182F, ASP191F, ASP305G, ASP318F, CYS213F, CYS213G, GLN216G, GLN319F, GLN364G, GLU351F, GLU353F, GLU365G, GLY214G, GLY272F, GLY285G, GLY309G, GLY314F, GLY315F, HIS231F, ILE217F, ILE217G, ILE224F, ILE232F, ILE306G, ILE311F, ILE362G, LEU186F, LEU206F, LEU208F, LEU210F, LEU218F, LEU218G, LEU223F, LEU290G, LEU313F, LYS205F, LYS212F, LYS212G, LYS300G, LYS301G, LYS316F, LYS324G, PHE286F, PHE327G, PHE352F, PHE357F, PHE357G, PHE359F, PHE359G, PRO190F, PRO194F, PRO294G, PRO317F, PRO320F, SER193F, SER215G, SER222F, SER274F, SER299G, SER342G, SER344G, SER356F, SER360F, SER360G, THR185F, THR188F, THR189F, THR192F, THR207F, THR211F, THR211G, THR310F, THR310G, THR325G, THR326G, THR354F, THR355F, THR358F, THR358G, TRP187F, TYR293G, TYR302G, TYR308G, TYR312F, TYR361G, VAL209F, VAL221F, VAL225F, VAL226F, VAL291G, VAL307G, VAL322G