2FX8

crystal structure of hiv-1 neutralizing human fab 4e10 in complex with an aib-induced peptide encompassing the 4e10 epitope on gp41

• Total interactions analyzed: 66
• Total true interactions: 29
• Strongest Interaction:
  • Chains: N-R
  • Int. Res.: 20
  • Norm. En. per Res.: -4.3283
• Hub Node: L(5)

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	-22.0453	-20.0821	-469.58	-511.7074	198	22	18	18774	3	17	15
L-M	0.0	0.0	-0.1369	-0.1369	2	0	0	23	0	0	1
L-I	0.0	0.0	-1.9773	-1.9773	14	0	0	174	0	0	0
L-P	-12.1784	-8.3056	-59.8974	-80.3814	19	4	1	2421	1	1	0
L-Q	0.0	0.0	-0.0118	-0.0118	4	0	0	9	0	0	0
H-M	0.0	0.0	-0.3427	-0.3427	10	0	0	65	0	0	0
H-I	0.0	0.0	-4.6719	-4.6719	8	1	0	453	0	0	0
H-P	-8.0563	1.1249	-156.768	-163.6994	48	8	3	5704	0	1	3
H-Q	0.0	0.0	-32.7488	-32.7488	22	0	2	1680	0	0	1
M-I	-15.0392	-19.3062	-401.538	-435.8834	189	18	18	16739	1	16	14
M-P	0.0	0.0	-0.0017	-0.0017	2	0	0	1	0	0	0
M-Q	0.0	-7.6674	-64.8791	-72.5465	20	5	1	2304	1	1	0
I-P	0.0	0.0	-34.7397	-34.7397	21	1	3	1632	0	0	2
I-Q	-7.4002	1.0801	-148.206	-154.5261	50	6	4	5542	0	1	3
N-J	-7.6937	-9.3017	-448.881	-465.8765	196	31	18	18936	0	15	15
N-O	0.0	0.0	-0.1079	-0.1079	2	0	0	21	0	0	1
N-K	0.0	0.0	-1.2556	-1.2556	16	6	0	273	0	0	0
N-R	-12.7622	-8.6163	-65.1884	-86.5669	20	7	1	2392	1	1	0
N-S	0.0	0.0	-0.0126	-0.0126	4	0	0	10	0	0	0
J-O	0.0	0.0	-0.2535	-0.2535	10	0	0	66	0	0	0
J-K	0.0	0.0	-4.3324	-4.3324	8	0	0	443	0	0	0
J-R	-5.4841	2.2616	-152.36	-155.5825	47	6	4	5739	0	2	3
J-S	0.0	0.0	-30.1069	-30.1069	20	1	2	1639	0	0	1
O-K	-21.8134	-11.9863	-436.307	-470.1066	193	17	18	17567	0	17	15
O-S	-4.9718	-10.7844	-62.2516	-78.0079	19	4	1	2354	1	1	0
K-R	0.0	0.0	-29.9633	-29.9633	23	0	3	1611	0	1	2
K-S	-10.7977	2.0525	-147.588	-156.3331	48	4	4	5499	0	1	3
P-Q	0.0	0.0	-1.0899	-1.0899	9	0	0	206	0	0	1
R-S	0.0	0.0	-1.1261	-1.1261	9	0	0	212	0	0	0

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, ASN58H, ASP122L, ASP146H, ASP167L, ASP170L, CYS134L, CYS142H, CYS88L, CYS92H, GLN100L, GLN105H, GLN124L, GLN160L, GLN166L, GLN179H, GLN37L, GLN38L, GLN39H, GLN42L, GLN64H, GLN6H, GLN89L, GLN90L, GLN93L, GLU123L, GLU161L, GLU165L, GLU1L, GLU46H, GLU95H, GLY100H, GLY101L, GLY104H, GLY106H, GLY135H, GLY136H, GLY141H, GLY157L, GLY169H, GLY183H, GLY41L, GLY42H, GLY44H, GLY49H, GLY50H, GLY50L, GLY57L, 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, PRO113L, PRO119L, PRO120L, PRO123H, PRO126H, PRO175H, PRO40L, PRO44L, PRO55L, PRO61H, SER114L, SER120H, SER121L, SER127H, SER127L, SER128H, SER130H, SER131L, SER134H, SER159L, SER162L, SER168H, SER168L, SER174L, SER176L, SER177L, SER180H, SER182H, SER186H, SER188H, SER189H, SER195H, SER208L, SER35H, SER53L, SER56L, SER94L, SER96L, THR129L, THR133H, THR137H, THR164L, THR167H, THR172L, THR173H, THR178L, THR180L, THR192H, THR206L, 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, VAL205L, VAL225H, VAL37H, VAL3L, VAL85L, VAL89H
• L-M: SER94L, SER94M
• L-I: ASN30L, ASN58I, GLN27L, GLN64I, GLN93L, GLY29L, GLY65I, GLY92L, ILE2L, PRO61I, SER27L, SER94L, THR57I, TYR59I
• L-P: ASN30L, ASN671P, ASN677P, ASP674P, GLN89L, GLN90L, GLN93L, GLY29L, GLY92L, ILE675P, LEU95L, LYS32L, PHE673P, SER94L, SER96L, THR97L, TRP672P, TYR91L, VAL28L
• L-Q: ASN671Q, ILE675Q, SER94L, TRP672Q
• H-M: ASN30M, ASN58H, GLN27M, GLN64H, GLN93M, GLY29M, GLY65H, GLY92M, PRO61H, SER94M
• H-I: ILE52H, ILE52I, ILE56H, ILE56I, LEU53H, LEU53I, LEU54H, LEU54I
• H-P: ALA100H, ALA33H, ALA93H, ARG681P, ARG682P, ARG94H, ASN58H, ASN671P, ASN677P, ASP674P, GLU95H, GLY100H, GLY49H, GLY50H, GLY96H, ILE100H, ILE52H, ILE56H, ILE675P, ILE69H, LEU100H, LEU34H, LEU53H, LEU54H, LEU679P, LYS100H, PHE100H, PHE29H, PHE673P, PRO100H, PRO52H, SER28H, SER30H, SER35H, THR31H, THR55H, THR57H, THR676P, THR97H, THR98H, TRP100H, TRP36H, TRP47H, TRP672P, TRP680P, TYR32H, TYR59H, VAL51H
• H-Q: ARG681Q, ARG682Q, ARG73H, ASN58H, ASN671Q, ASN677Q, ASP674Q, GLN64H, ILE52H, ILE56H, ILE675Q, LEU53H, LEU54H, LEU679Q, PRO52H, SER30H, THR31H, THR55H, THR57H, THR676Q, TRP672Q, TYR59H
• 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, ASN210M, 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, GLY136I, GLY141I, GLY169I, GLY41M, GLY42I, GLY44I, GLY49I, GLY50M, GLY96I, GLY99I, GLY99M, HIS102I, HIS172I, ILE100I, ILE117M, ILE48M, LEU124I, LEU125M, LEU135M, LEU136M, LEU140I, LEU143I, LEU175M, LEU178I, LEU179M, LEU181M, LEU187I, LEU198I, LEU33M, LEU45I, LEU46M, LEU47M, LEU95M, LYS100I, LYS126M, LYS129I, LYS145I, LYS169M, LYS207M, LYS221I, 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, SER162M, SER168I, SER168M, SER174M, SER176M, SER177M, SER180I, SER182I, SER186I, SER188I, SER189I, SER195I, SER208M, SER35I, SER53M, SER56M, SER94M, SER96M, THR129M, THR137I, THR164M, THR167I, 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, VAL219I, VAL225I, VAL37I, VAL85M, VAL89I
• M-P: SER94M, TRP672P
• M-Q: ASN30M, ASN671Q, ASN677Q, ASP674Q, GLN89M, GLN90M, GLN93M, GLY29M, GLY92M, ILE675Q, LEU95M, LYS32M, PHE673Q, PHE98M, SER94M, SER96M, THR97M, TRP672Q, TYR91M, VAL28M
• I-P: ARG681P, ARG682P, ARG73I, ASN58I, ASN671P, ASN677P, ASP674P, GLN64I, ILE52I, ILE56I, ILE675P, LEU53I, LEU54I, LEU679P, PRO52I, THR55I, THR57I, THR676P, TRP672P, TRP680P, TYR59I
• I-Q: ALA100I, ALA33I, ALA93I, ARG681Q, ARG682Q, ARG94I, ASN58I, ASN671Q, ASN677Q, ASP674Q, GLU95I, GLY100I, GLY49I, GLY50I, GLY96I, GLY99I, ILE100I, ILE52I, ILE56I, ILE675Q, ILE69I, LEU100I, LEU34I, LEU53I, LEU54I, LEU679Q, LYS100I, MET48I, PHE100I, PHE29I, PHE673Q, PRO100I, PRO52I, SER30I, SER35I, THR31I, THR55I, THR57I, THR676Q, THR97I, THR98I, TRP100I, TRP36I, TRP47I, TRP672Q, TRP680Q, TYR32I, TYR59I, VAL37I, VAL51I
• N-J: ALA100J, ALA101J, ALA125J, ALA130N, ALA138J, ALA139J, ALA176J, ALA34N, ALA40J, ALA43N, ALA51N, ALA60J, ALA93J, ARG142N, ARG38J, ARG39N, ARG43J, ARG45N, ARG54N, ARG62J, ARG94J, ASN137N, ASN138N, ASN58J, ASP122N, ASP146J, ASP167N, ASP170N, CYS134N, CYS142J, CYS88N, CYS92J, GLN100N, GLN105J, GLN124N, GLN160N, GLN166N, GLN179J, GLN37N, GLN38N, GLN39J, GLN42N, GLN64J, GLN6J, GLN89N, GLN90N, GLN93N, GLU123N, GLU161N, GLU165N, GLU1N, GLU213N, GLU226J, GLU46J, GLU95J, GLY100J, GLY101N, GLY104J, GLY106J, GLY135J, GLY141J, GLY157N, GLY169J, GLY183J, GLY41N, GLY42J, GLY44J, GLY49J, GLY50J, GLY50N, GLY57N, GLY96J, GLY99J, GLY99N, HIS102J, HIS172J, ILE100J, ILE117N, ILE48N, LEU124J, LEU125N, LEU135N, LEU136N, LEU140J, LEU143J, LEU175N, LEU178J, LEU179N, LEU181N, LEU184J, LEU187J, LEU33N, LEU45J, LEU46N, LEU47N, LEU95N, LYS100J, LYS126N, LYS129J, LYS145J, LYS169N, LYS207N, LYS221J, LYS222J, LYS32N, MET48J, PHE100J, PHE116N, PHE118N, PHE122J, PHE139N, PHE174J, PHE209N, PHE63J, PHE98N, PRO100J, PRO119N, PRO120N, PRO123J, PRO126J, PRO175J, PRO40N, PRO44N, PRO55N, PRO61J, SER114N, SER120J, SER121N, SER127J, SER127N, SER128J, SER130J, SER131N, SER134J, SER159N, SER162N, SER168J, SER168N, SER174N, SER176N, SER177N, SER180J, SER182J, SER186J, SER188J, SER189J, SER195J, SER208N, SER35J, SER53N, SER56N, SER94N, SER96N, THR129N, THR133J, THR137J, THR164N, THR167J, THR172N, THR173J, THR178N, THR180N, THR192J, THR57J, THR97J, THR97N, THR98J, TRP100J, TRP103J, TRP35N, TRP36J, TRP47J, TYR173N, TYR185J, TYR36N, TYR49N, TYR59J, TYR86N, TYR87N, TYR91J, TYR91N, VAL115N, VAL121J, VAL132N, VAL133N, VAL144J, VAL163N, VAL171J, VAL177J, VAL190J, VAL191J, VAL193J, VAL225J, VAL37J, VAL85N, VAL89J
• N-O: SER94N, SER94O
• N-K: ALA60K, ASN30N, ASN58K, GLN27N, GLN64K, GLN93N, GLY29N, GLY65K, GLY92N, ILE2N, PRO61K, SER27N, SER94N, THR57K, TYR59K, VAL28N
• N-R: ASN30N, ASN671R, ASN677R, ASP674R, GLN89N, GLN90N, GLN93N, GLY29N, GLY92N, ILE675R, LEU95N, LYS32N, PHE673R, PHE98N, SER94N, SER96N, THR97N, TRP672R, TYR91N, VAL28N
• N-S: ASN671S, ILE675S, SER94N, TRP672S
• J-O: ASN30O, ASN58J, GLN27O, GLN64J, GLN93O, GLY29O, GLY65J, GLY92O, PRO61J, SER94O
• J-K: ILE52J, ILE52K, ILE56J, ILE56K, LEU53J, LEU53K, LEU54J, LEU54K
• J-R: ALA100J, ALA33J, ALA93J, ARG681R, ARG682R, ARG94J, ASN58J, ASN671R, ASN677R, ASP674R, GLU95J, GLY100J, GLY49J, GLY50J, GLY96J, ILE100J, ILE52J, ILE56J, ILE675R, ILE69J, LEU100J, LEU34J, LEU53J, LEU54J, LEU679R, LYS100J, PHE100J, PHE673R, PRO100J, PRO52J, SER28J, SER30J, SER35J, THR31J, THR55J, THR57J, THR676R, THR97J, THR98J, TRP36J, TRP47J, TRP672R, TRP680R, TYR32J, TYR59J, VAL37J, VAL51J
• J-S: ARG681S, ARG682S, ARG73J, ASN58J, ASN671S, ASN677S, ASP674S, GLN64J, ILE52J, ILE56J, ILE675S, LEU53J, LEU54J, LEU679S, PRO52J, THR55J, THR57J, THR676S, TRP672S, TYR59J
• O-K: ALA100K, ALA101K, ALA125K, ALA130O, ALA138K, ALA139K, ALA176K, ALA34O, ALA40K, ALA43O, ALA51O, ALA60K, ALA93K, ARG142O, ARG38K, ARG39O, ARG43K, ARG45O, ARG54O, ARG62K, ARG94K, ASN137O, ASN138O, ASN210O, ASN58K, ASP122O, ASP146K, ASP167O, ASP170O, CYS134O, CYS142K, CYS88O, CYS92K, GLN100O, GLN105K, GLN124O, GLN160O, GLN166O, GLN179K, GLN37O, GLN38O, GLN39K, GLN42O, GLN64K, GLN6K, GLN89O, GLN90O, GLN93O, GLU123O, GLU161O, GLU165O, GLU1O, GLU213O, GLU46K, GLU95K, GLY100K, GLY101O, GLY104K, GLY106K, GLY128O, GLY135K, GLY136K, GLY141K, GLY169K, GLY183K, GLY41O, GLY42K, GLY44K, GLY49K, GLY50K, GLY50O, GLY96K, GLY99K, GLY99O, HIS102K, HIS172K, ILE100K, ILE117O, ILE48O, LEU124K, LEU125O, LEU135O, LEU136O, LEU140K, LEU143K, LEU175O, LEU178K, LEU179O, LEU181O, LEU184K, LEU187K, LEU33O, LEU45K, LEU46O, LEU47O, LEU95O, LYS100K, LYS126O, LYS129K, LYS145K, LYS169O, LYS207O, LYS221K, LYS32O, MET48K, PHE100K, PHE116O, PHE118O, PHE122K, PHE139O, PHE174K, PHE209O, PHE63K, PHE98O, PRO100K, PRO119O, PRO120O, PRO123K, PRO126K, PRO175K, PRO40O, PRO44O, PRO55O, PRO61K, SER114O, SER120K, SER121O, SER127K, SER127O, SER128K, SER130K, SER131O, SER159O, SER162O, SER168K, SER168O, SER174O, SER176O, SER177O, SER180K, SER182K, SER186K, SER188K, SER189K, SER195K, SER208O, SER35K, SER53O, SER56O, SER94O, SER96O, THR129O, THR137K, THR164O, THR167K, THR172O, THR173K, THR178O, THR180O, THR192K, THR57K, THR97K, THR97O, THR98K, TRP100K, TRP103K, TRP35O, TRP36K, TRP47K, TYR173O, TYR185K, TYR36O, TYR49O, TYR59K, TYR86O, TYR87O, TYR91K, TYR91O, VAL115O, VAL121K, VAL132O, VAL133O, VAL144K, VAL163O, VAL171K, VAL177K, VAL190K, VAL191K, VAL193K, VAL225K, VAL37K, VAL85O, VAL89K
• O-S: ASN30O, ASN671S, ASN677S, ASP674S, GLN89O, GLN90O, GLN93O, GLY29O, GLY92O, ILE675S, LEU95O, LYS32O, PHE673S, SER94O, SER96O, THR97O, TRP672S, TYR91O, VAL28O
• K-R: ARG681R, ARG682R, ARG73K, ASN58K, ASN671R, ASN677R, ASP674R, ILE52K, ILE56K, ILE675R, LEU53K, LEU54K, LEU679R, PHE673R, PRO52K, SER30K, THR31K, THR55K, THR57K, THR676R, TRP672R, TRP680R, TYR59K
• K-S: ALA100K, ALA33K, ALA93K, ARG681S, ARG682S, ARG94K, ASN58K, ASN671S, ASN677S, ASP674S, GLU95K, GLY100K, GLY49K, GLY50K, GLY96K, ILE100K, ILE52K, ILE56K, ILE675S, ILE69K, LEU100K, LEU34K, LEU53K, LEU54K, LEU679S, LYS100K, PHE100K, PHE29K, PHE673S, PRO100K, PRO52K, SER30K, SER35K, THR31K, THR55K, THR57K, THR676S, THR97K, THR98K, TRP100K, TRP36K, TRP47K, TRP672S, TRP680S, TYR32K, TYR59K, VAL37K, VAL51K
• P-Q: ARG682Q, ASN671P, ASN671Q, ILE675P, ILE675Q, LEU679P, LEU679Q, TRP672P, TRP672Q
• R-S: ARG682R, ARG682S, ASN671R, ILE675R, ILE675S, LEU679R, LEU679S, TRP672R, TRP672S