2FX9

crystal structure of hiv-1 neutralizing human fab 4e10 in complex with a thioether-linked peptide encompassing the 4e10 epitope on gp41

• Total interactions analyzed: 15
• Total true interactions: 8
• Strongest Interaction:
  • Chains: M-Q
  • Int. Res.: 19
  • Norm. En. per Res.: -3.6954
• Hub Node: L(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
L-H	-20.9442	-13.0427	-405.82	-439.8069	192	7	18	16876	0	16	14
L-M	0.0	0.0	-0.0638	-0.0638	2	0	0	11	0	1	2
L-P	-7.0667	0.0	-61.9225	-68.9892	19	3	1	2432	0	0	0
H-M	0.0	-4.4847	-0.4118	-4.8965	12	0	0	105	0	7	6
H-P	-9.8636	1.3042	-136.464	-145.0233	49	7	4	5242	0	1	4
M-I	-7.1097	-14.3369	-442.827	-464.2736	195	11	17	17504	0	15	15
M-Q	-8.1841	0.0	-62.0287	-70.2128	19	5	1	2434	0	0	0
I-Q	-5.3375	2.8804	-149.829	-152.2861	52	3	3	5723	0	1	4

Interface residues

• L-H: ALA100H, ALA101H, ALA125H, ALA130L, ALA138H, ALA139H, ALA176H, ALA34L, ALA40H, ALA43L, ALA51L, ALA60H, ALA93H, ARG142L, ARG38H, ARG39L, ARG43H, ARG45L, ARG54L, ARG62H, ARG94H, ASN137L, ASN138L, ASN210L, ASN58H, ASP122L, ASP146H, ASP167L, ASP170L, CYS134L, CYS142H, CYS88L, CYS92H, GLN100L, GLN105H, GLN124L, GLN160L, GLN166L, GLN179H, GLN37L, GLN38L, GLN39H, GLN42L, GLN6H, GLN89L, GLN90L, GLN93L, GLU123L, GLU161L, GLU165L, GLU1L, GLU213L, GLU46H, GLU95H, GLY100H, GLY101L, GLY104H, GLY106H, GLY128L, GLY136H, GLY141H, GLY169H, GLY41L, GLY42H, GLY44H, GLY49H, GLY50H, GLY50L, GLY96H, GLY99H, GLY99L, HIS102H, HIS172H, ILE100H, ILE117L, ILE48L, LEU124H, LEU125L, LEU135L, LEU136L, LEU140H, LEU143H, LEU175L, LEU178H, LEU179L, LEU181L, LEU184H, LEU187H, LEU33L, LEU45H, LEU46L, LEU47L, LEU95L, LYS100H, LYS126L, LYS129H, LYS145H, LYS169L, LYS207L, LYS221H, LYS32L, MET48H, PHE100H, PHE116L, PHE118L, PHE122H, PHE139L, PHE174H, PHE209L, PHE63H, PHE98L, PRO100H, PRO119L, PRO120L, PRO123H, PRO126H, PRO175H, PRO40L, PRO44L, PRO55L, PRO61H, SER114L, SER120H, SER121L, SER127H, SER127L, SER128H, SER130H, SER131L, SER159L, SER162L, SER168H, SER168L, SER174L, SER176L, SER177L, SER180H, SER182H, SER186H, SER188H, SER189H, SER195H, SER208L, SER35H, SER53L, SER56L, SER94L, SER96L, THR129L, THR137H, THR164L, THR167H, THR172L, THR173H, THR178L, THR180L, THR192H, THR57H, THR97H, THR97L, THR98H, TRP100H, TRP103H, TRP35L, TRP36H, TRP47H, TYR173L, TYR185H, TYR36L, TYR49L, TYR59H, TYR86L, TYR87L, TYR91H, TYR91L, VAL115L, VAL121H, VAL132L, VAL133L, VAL144H, VAL163L, VAL171H, VAL177H, VAL190H, VAL191H, VAL193H, VAL219H, VAL225H, VAL37H, VAL58L, VAL85L, VAL89H
• L-M: GLU213M, LYS126L
• L-P: ASN30L, ASN671P, CYS674P, GLN89L, GLN90L, GLN93L, GLY29L, GLY92L, ILE675P, LEU95L, LYS32L, PHE673P, PHE98L, SER94L, SER96L, THR97L, TRP672P, TRP678P, TYR91L
• H-M: ASP122M, GLU187M, GLU226H, GLY199H, GLY212M, ILE207H, LEU125M, LYS126M, LYS183M, LYS222H, THR200H, THR205H
• H-P: ALA100H, ALA33H, ALA93H, ARG94H, ASN58H, ASN671P, CYS674P, GLU95H, GLY100H, GLY49H, GLY50H, GLY96H, ILE100H, ILE52H, ILE56H, ILE675P, ILE69H, LEU100H, LEU34H, LEU53H, LEU54H, LEU679P, LYS100H, LYS681P, LYS682P, LYS683P, LYS684P, PHE100H, PHE29H, PHE673P, PRO100H, PRO52H, SER30H, SER35H, THR31H, THR55H, THR57H, THR676P, THR97H, THR98H, TRP100H, TRP36H, TRP47H, TRP672P, TRP678P, TRP680P, TYR32H, TYR59H, VAL51H
• M-I: ALA100I, ALA101I, ALA125I, ALA130M, ALA138I, ALA139I, ALA176I, ALA34M, ALA40I, ALA43M, ALA51M, ALA60I, ALA93I, ARG142M, ARG38I, ARG39M, ARG43I, ARG45M, ARG54M, ARG62I, ARG94I, ASN137M, ASN138M, ASN158M, ASN58I, ASP122M, ASP146I, ASP167M, ASP170M, CYS134M, CYS142I, CYS88M, CYS92I, GLN100M, GLN105I, GLN124M, GLN160M, GLN166M, GLN179I, GLN37M, GLN38M, GLN39I, GLN42M, GLN64I, GLN6I, GLN89M, GLN90M, GLN93M, GLU123M, GLU161M, GLU165M, GLU1M, GLU213M, GLU46I, GLU95I, GLY100I, GLY101M, GLY104I, GLY106I, GLY135I, GLY136I, GLY141I, GLY157M, GLY169I, GLY183I, GLY41M, GLY42I, GLY44I, GLY49I, GLY50I, GLY50M, GLY57M, GLY96I, GLY99I, GLY99M, HIS102I, HIS172I, ILE100I, ILE117M, ILE48M, LEU124I, LEU125M, LEU135M, LEU136M, LEU140I, LEU143I, LEU175M, LEU178I, LEU179M, LEU181M, LEU184I, LEU187I, LEU198I, LEU33M, LEU45I, LEU46M, LEU47M, LEU95M, LYS100I, LYS126M, LYS129I, LYS145I, LYS169M, LYS207M, LYS221I, LYS222I, LYS32M, MET48I, PHE100I, PHE116M, PHE118M, PHE122I, PHE139M, PHE174I, PHE209M, PHE63I, PHE98M, PRO100I, PRO119M, PRO120M, PRO123I, PRO126I, PRO175I, PRO40M, PRO44M, PRO55M, PRO61I, SER114M, SER120I, SER121M, SER127I, SER127M, SER128I, SER130I, SER131M, SER159M, SER162M, SER168M, SER174M, SER176M, SER177M, SER180I, SER182I, SER186I, SER188I, SER189I, SER195I, SER208M, SER35I, SER53M, SER56M, SER94M, SER96M, THR129M, THR137I, THR164M, THR172M, THR173I, THR178M, THR180M, THR192I, THR57I, THR97I, THR97M, THR98I, TRP100I, TRP103I, TRP35M, TRP36I, TRP47I, TYR173M, TYR185I, TYR36M, TYR49M, TYR59I, TYR86M, TYR87M, TYR91I, TYR91M, VAL115M, VAL121I, VAL132M, VAL133M, VAL144I, VAL163M, VAL171I, VAL177I, VAL190I, VAL191I, VAL193I, VAL225I, VAL37I, VAL58M, VAL85M, VAL89I
• M-Q: ASN30M, ASN671Q, CYS674Q, GLN89M, GLN90M, GLN93M, GLY29M, GLY92M, ILE675Q, LEU95M, LYS32M, PHE673Q, PHE98M, SER94M, SER96M, THR97M, TRP672Q, TRP678Q, TYR91M
• I-Q: ALA100I, ALA33I, ALA93I, ARG73I, ARG94I, ASN58I, ASN671Q, CYS674Q, GLU95I, GLY100I, GLY49I, GLY50I, GLY96I, ILE100I, ILE52I, ILE56I, ILE675Q, ILE69I, LEU100I, LEU34I, LEU53I, LEU54I, LEU679Q, LYS100I, LYS681Q, LYS682Q, LYS683Q, LYS684Q, MET48I, PHE100I, PHE29I, PHE673Q, PRO100I, PRO52I, SER28I, SER30I, SER35I, THR31I, THR55I, THR57I, THR676Q, THR97I, THR98I, TRP36I, TRP47I, TRP672Q, TRP678Q, TRP680Q, TYR32I, TYR59I, VAL37I, VAL51I