2I60

crystal structure of [phe23]m47, a scorpion-toxin mimic of cd4, in complex with hiv-1 yu2 gp120 envelope glycoprotein and anti-hiv-1 antibody 17b

• Total interactions analyzed: 28
• Total true interactions: 9
• Strongest Interaction:
  • Chains: G-H
  • Int. Res.: 46
  • Norm. En. per Res.: -3.8846
• Hub Node: G(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
G-L	0.0	0.0	-38.3095	-38.3095	16	0	0	1409	0	1	0
G-H	-32.0971	-28.7746	-117.821	-178.6927	46	5	5	5162	3	17	6
G-M	-30.2571	0.0	-119.572	-149.8291	61	3	3	4392	0	8	3
L-H	-23.3758	-8.4065	-445.676	-477.4583	178	9	15	17930	1	20	18
H-R	-27.6861	1.5028	-151.996	-178.1793	93	7	1	6962	0	11	24
P-Q	0.0	0.0	-45.8474	-45.8474	16	1	0	1517	0	1	0
P-R	-27.9566	-19.4275	-102.744	-150.1281	44	6	4	4945	2	16	6
P-S	-20.9209	-35.3687	-140.345	-196.6346	67	4	3	5276	3	9	4
Q-R	-21.2048	-16.9383	-433.241	-471.3841	180	10	15	17679	1	18	16

Interface residues

• G-L: ALA204G, ALA436G, ARG95L, ASN93L, CYS119G, CYS205G, GLN203G, ILE201G, LYS121G, MET434G, PRO118G, PRO206G, PRO95L, THR202G, TRP94L, VAL120G
• G-H: ALA100H, ALA433G, ALA436G, ALA57H, ARG31H, ARG419G, ARG50H, ASN100H, ASP100H, ASP55H, CYS119G, CYS205G, CYS418G, GLN203G, GLN422G, GLU100H, GLU97H, GLU99H, GLY100H, GLY98H, HIS58H, ILE201G, ILE30H, ILE420G, ILE423G, ILE424G, ILE52H, ILE53H, LEU122G, LEU54H, LYS121G, LYS421G, LYS432G, MET434G, PRO369G, PRO437G, PRO438G, SER199G, THR198G, THR202G, TYR100H, TYR384G, TYR435G, VAL120G, VAL200G, VAL56H
• G-M: ALA20M, ALA25M, ALA281G, ARG18M, ARG456G, ARG469G, ARG476G, ARG9M, ASN280G, ASN2M, ASN425G, ASN478G, ASP368G, ASP474G, CYS10M, CYS126G, CYS196G, CYS19M, CYS24M, CYS26M, CYS6M, GLN428G, GLU370G, GLU429G, GLY17M, GLY366G, GLY367G, GLY431G, GLY471G, GLY472G, GLY473G, HIS105G, ILE109G, ILE371G, ILE424G, LEU13M, LEU15M, LEU16M, LEU3M, LYS282G, LYS432G, MET426G, MET475G, PHE23M, PHE5M, PRO124G, PRO369G, PRO470G, SER256G, SER364G, SER365G, SER375G, THR22M, THR257G, THR283G, THR455G, TRP427G, TYR384G, VAL255G, VAL372G, VAL430G
• L-H: ALA125H, ALA130L, ALA136H, ALA137H, ALA168H, ALA34L, ALA40H, ALA43L, ALA51L, ALA55L, ALA57H, ALA60H, ALA93H, ARG142L, ARG38H, ARG45L, ARG50H, ARG54L, ARG95L, ASN100H, ASN137L, ASN138L, ASN92L, ASN93L, ASP122L, ASP144H, ASP167L, ASP170L, ASP1L, ASP32L, CYS134L, CYS140H, CYS88L, CYS92H, GLN100L, GLN105H, GLN124L, GLN160L, GLN171H, GLN37L, GLN38L, GLN39H, GLN42L, GLN43H, GLN6L, GLN89L, GLN90L, GLU123L, GLU161L, GLU165L, GLU46H, GLU6H, GLY100H, GLY101L, GLY104H, GLY106H, GLY128L, GLY139H, GLY162H, GLY41L, GLY42H, GLY44H, GLY49H, GLY50L, GLY57L, GLY94H, GLY99L, HIS102H, HIS164H, HIS58H, HIS62H, ILE117L, ILE48L, ILE51H, ILE52H, LEU100H, LEU124H, LEU125L, LEU135L, LEU136L, LEU138H, LEU141H, LEU170H, LEU175L, LEU178H, LEU181L, LEU33L, LEU45H, LEU46L, LEU47L, LEU54H, LYS101H, LYS126L, LYS143H, LYS169L, LYS209H, LYS39L, MET48H, PHE100H, PHE116L, PHE118L, PHE122H, PHE139L, PHE166H, PHE91H, PHE98L, PRO119L, PRO120L, PRO123H, PRO126H, PRO167H, PRO40L, PRO44L, PRO61H, PRO95L, SER114L, SER120H, SER121L, SER127L, SER131L, SER159L, SER161H, SER162L, SER168L, SER172H, SER174L, SER176L, SER177H, SER177L, SER179H, SER180H, SER33H, THR129L, THR135H, THR160H, THR164L, THR165H, THR172L, THR178L, THR180L, THR183H, THR35H, THR53L, THR56L, THR97L, TRP103H, TRP35L, TRP36H, TRP47H, TRP94L, TYR100H, TYR173L, TYR36L, TYR49L, TYR59H, TYR86L, TYR87L, TYR91L, TYR96L, VAL115L, VAL121H, VAL132L, VAL133L, VAL142H, VAL163H, VAL163L, VAL169H, VAL181H, VAL182H, VAL184H, VAL207H, VAL211H, VAL37H, VAL56H, VAL58L, VAL85L, VAL89H, VAL95H
• H-R: ALA114H, ALA114R, ALA24H, ALA24R, ALA9H, ALA9R, ASN199H, ASN199R, ASN204H, ASN204R, GLN105H, GLN105R, GLN3H, GLN3R, GLU10H, GLU10R, GLU1R, GLU6R, GLY118H, GLY118R, GLY15H, GLY15R, GLY26H, GLY26R, GLY8H, GLY8R, HIS200H, HIS200R, LEU4H, LEU4R, LEU85H, LYS117H, LYS117R, LYS12H, LYS12R, LYS13H, LYS13R, LYS19H, LYS19R, LYS201H, LYS201R, LYS206H, LYS206R, LYS23H, LYS23R, PHE146H, PHE146R, PRO147H, PRO147R, PRO14H, PRO14R, PRO202H, PRO202R, SER112H, SER112R, SER113H, SER113R, SER115H, SER115R, SER16H, SER16R, SER17H, SER17R, SER203H, SER203R, SER25H, SER25R, SER74H, SER74R, SER76H, SER76R, SER7H, SER7R, THR110H, THR110R, THR116H, THR116R, THR205H, THR205R, THR75H, THR75R, THR77R, VAL111H, VAL111R, VAL11H, VAL11R, VAL18H, VAL18R, VAL207H, VAL207R, VAL2H, VAL5H, VAL5R
• P-Q: ALA204P, ALA436P, ARG95Q, ASN93Q, CYS119P, CYS205P, GLN203P, ILE201P, LYS121P, MET434P, PRO118P, PRO206P, PRO95Q, THR202P, TRP94Q, VAL120P
• P-R: ALA100R, ALA433P, ALA436P, ALA57R, ARG31R, ARG419P, ARG50R, ASN100R, ASP100R, ASP55R, CYS119P, CYS205P, GLN203P, GLN422P, GLU100R, GLU97R, GLU99R, GLY100R, GLY98R, HIS58R, ILE201P, ILE420P, ILE423P, ILE424P, ILE52R, ILE53R, LEU122P, LEU54R, LYS121P, LYS421P, LYS432P, MET434P, PRO369P, PRO437P, PRO438P, SER199P, THR198P, THR202P, TYR100R, TYR384P, TYR435P, VAL120P, VAL200P, VAL56R
• P-S: ALA20S, ALA25S, ALA281P, ARG18S, ARG456P, ARG469P, ARG476P, ARG9S, ASN279P, ASN280P, ASN2S, ASN425P, ASP368P, ASP457P, ASP474P, CYS10S, CYS126P, CYS196P, CYS19S, CYS24S, CYS26S, CYS6S, GLN428P, GLU370P, GLU429P, GLY17S, GLY366P, GLY367P, GLY431P, GLY458P, GLY471P, GLY472P, GLY473P, HIS105P, HIS4S, ILE109P, ILE371P, ILE424P, LEU13S, LEU15S, LEU16S, LEU3S, LEU454P, LYS282P, LYS432P, MET426P, MET475P, PHE23S, PHE382P, PHE5S, PRO124P, PRO369P, PRO470P, SER256P, SER364P, SER365P, SER375P, THR123P, THR22S, THR257P, THR283P, THR455P, TRP427P, TYR384P, VAL255P, VAL372P, VAL430P
• Q-R: ALA125R, ALA130Q, ALA136R, ALA137R, ALA168R, ALA34Q, ALA40R, ALA43Q, ALA51Q, ALA55Q, ALA57R, ALA60R, ALA93R, ARG142Q, ARG38R, ARG45Q, ARG50R, ARG54Q, ARG95Q, ASN100R, ASN137Q, ASN138Q, ASN92Q, ASN93Q, ASP122Q, ASP144R, ASP167Q, ASP170Q, ASP1Q, ASP32Q, CYS134Q, CYS140R, CYS88Q, CYS92R, GLN100Q, GLN105R, GLN124Q, GLN160Q, GLN171R, GLN37Q, GLN38Q, GLN39R, GLN42Q, GLN43R, GLN6Q, GLN89Q, GLN90Q, GLU123Q, GLU161Q, GLU165Q, GLU46R, GLU6R, GLY100R, GLY101Q, GLY104R, GLY106R, GLY128Q, GLY139R, GLY162R, GLY41Q, GLY42R, GLY44R, GLY49R, GLY50Q, GLY57Q, GLY94R, GLY99Q, HIS102R, HIS164R, HIS58R, ILE117Q, ILE48Q, ILE51R, ILE52R, LEU100R, LEU124R, LEU125Q, LEU135Q, LEU136Q, LEU138R, LEU141R, LEU170R, LEU175Q, LEU175R, LEU178R, LEU181Q, LEU33Q, LEU45R, LEU46Q, LEU47Q, LEU54R, LYS101R, LYS126Q, LYS143R, LYS169Q, LYS207Q, LYS209R, LYS210R, LYS214R, LYS39Q, MET48R, PHE100R, PHE116Q, PHE118Q, PHE122R, PHE139Q, PHE166R, PHE91R, PHE98Q, PRO119Q, PRO120Q, PRO123R, PRO126R, PRO167R, PRO40Q, PRO44Q, PRO61R, PRO95Q, SER114Q, SER120R, SER121Q, SER127Q, SER131Q, SER159Q, SER161R, SER162Q, SER168Q, SER172R, SER174Q, SER176Q, SER177Q, SER177R, SER179R, SER180R, SER33R, THR129Q, THR135R, THR160R, THR164Q, THR165R, THR172Q, THR178Q, THR180Q, THR183R, THR35R, THR53Q, THR56Q, THR97Q, TRP103R, TRP35Q, TRP36R, TRP47R, TRP94Q, TYR100R, TYR173Q, TYR176R, TYR36Q, TYR49Q, TYR59R, TYR86Q, TYR87Q, TYR91Q, TYR96Q, VAL115Q, VAL121R, VAL132Q, VAL133Q, VAL142R, VAL163Q, VAL163R, VAL169R, VAL181R, VAL182R, VAL211R, VAL37R, VAL56R, VAL58Q, VAL85Q, VAL89R, VAL95R