3MLS

crystal structure of anti-hiv-1 v3 mab 2557 fab in complex with a hiv- 1 gp120 v3 mimotope

• Total interactions analyzed: 66
• Total true interactions: 23
• Strongest Interaction:
  • Chains: H-P
  • Int. Res.: 41
  • Norm. En. per Res.: -6.4472
• Hub Node: H(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	-47.8676	-36.5543	-453.201	-537.6228	196	26	14	19074	2	22	16
L-P	-19.358	0.0	-96.7828	-116.1408	37	5	5	3534	0	3	3
L-J	0.0	-1.8822	-5.0949	-6.9771	13	0	0	330	0	2	2
H-P	-48.4384	-79.5705	-136.326	-264.3349	41	7	0	4522	8	12	5
H-I	-7.3019	1.2413	-37.7849	-43.8455	24	2	0	1396	4	7	14
H-Q	0.0	2.7326	-33.0733	-30.3407	22	2	0	1405	0	6	2
H-N	-7.2383	-1.841	-6.632	-15.7113	16	0	0	463	0	3	4
H-J	-46.8383	-18.9368	-165.487	-231.2622	100	9	0	8665	2	34	24
P-I	0.0	0.0	-0.3483	-0.3483	15	0	0	89	0	3	1
P-O	0.0	0.0	-0.5024	-0.5024	10	0	0	113	0	0	0
M-I	-18.5752	-29.5224	-449.752	-497.8496	202	15	14	19615	1	22	17
M-Q	-23.6222	0.0	-97.3738	-120.996	39	10	5	3626	0	3	3
M-K	-4.3673	-2.1686	-3.5378	-10.0737	12	0	0	289	0	2	1
I-Q	-31.9267	-52.5896	-124.498	-209.0143	41	3	0	4147	3	13	3
I-O	0.0	0.0	-4.6578	-4.6578	14	0	0	329	0	2	4
I-K	-54.0848	-14.7999	-170.389	-239.2737	102	11	0	8697	1	33	26
Q-N	0.0	0.0	-0.9889	-0.9889	11	0	0	159	0	0	0
N-J	-15.546	-18.2483	-459.795	-493.5893	201	11	14	19357	2	21	16
N-R	-12.5175	0.0	-96.3616	-108.8791	36	7	5	3564	0	3	2
J-R	-42.8896	-49.2991	-120.239	-212.4278	42	5	0	4253	3	13	5
O-K	-18.1731	-10.1762	-454.098	-482.4473	189	20	14	18909	0	20	17
O-S	-17.468	0.0	-93.5683	-111.0363	38	8	5	3552	0	3	3
K-S	-46.8132	-49.7251	-123.089	-219.6273	42	10	0	4265	3	13	5

Interface residues

• L-H: ALA100H, ALA125H, ALA131L, ALA134L, ALA136H, ALA137H, ALA168H, ALA177L, ALA178L, ALA211L, ALA57H, ALA90L, ARG106L, ARG38H, ARG39L, ARG54L, ARG94H, ASN100H, ASN132L, ASN173L, ASP101H, ASP104L, ASP142L, ASP144H, ASP51L, ASP56H, ASP85L, ASP92L, CYS138L, CYS140H, CYS88L, CYS92H, GLN100H, GLN105H, GLN130L, GLN171H, GLN171L, GLN38L, GLN39H, GLN42L, GLN50L, GLN89L, GLU127L, GLU128L, GLU164L, GLU212H, GLU46H, GLU64H, GLU6H, GLU99H, GLY100H, GLY103L, GLY104H, GLY105L, GLY106H, GLY139H, GLY162L, GLY174H, GLY35H, GLY41L, GLY42H, GLY44H, GLY49H, GLY95L, HIS164H, HIS58H, ILE140L, ILE48H, ILE50H, LEU101L, LEU102H, LEU121L, LEU124H, LEU129L, LEU136L, LEU138H, LEU139L, LEU141H, LEU170H, LEU175H, LEU178H, LEU184L, LEU45H, LEU46L, LEU47L, LEU95H, LEU97H, LEU98L, LYS129H, LYS133L, LYS143H, LYS170L, LYS175L, LYS208L, LYS209H, LYS210H, LYS214H, LYS43H, LYS53L, LYS89H, LYS97L, MET48L, PHE100H, PHE102L, PHE122H, PHE122L, PHE143L, PHE166H, PHE52L, PHE91H, PHE98H, PRO123H, PRO123L, PRO124L, PRO126H, PRO167H, PRO168L, PRO40L, PRO41H, PRO44L, PRO55L, PRO61H, SER100H, SER118L, SER120H, SER125L, SER126L, SER127H, SER130H, SER132H, SER141L, SER169L, SER172H, SER172L, SER173H, SER177H, SER179H, SER179L, SER180H, SER180L, SER183L, SER194L, SER196L, SER1L, SER215H, SER34L, SER43L, SER56L, SER60H, SER62H, SER94L, THR120L, THR131H, THR135L, THR165H, THR165L, THR166L, THR167L, THR183H, THR209L, THR213L, THR93H, THR96L, THR99L, TRP103H, TRP33H, TRP35L, TRP36H, TRP47H, TRP91L, TYR176H, TYR176L, TYR181L, TYR195L, TYR32L, TYR36L, TYR37L, TYR49L, TYR59H, TYR86L, TYR87L, TYR96H, VAL100L, VAL119L, VAL121H, VAL137L, VAL142H, VAL163L, VAL169H, VAL181H, VAL182H, VAL210L, VAL211H, VAL33L, VAL37H, VAL45L
• L-P: ALA18P, ALA20P, ALA4P, ALA90L, ALA93L, ASP29L, ASP30L, ASP51L, ASP92L, CYS19P, CYS2P, GLN3P, GLN50L, GLN89L, GLY17P, GLY95L, HIS15P, ILE14P, ILE16P, LEU98L, LYS12P, LYS27L, LYS31L, LYS66L, LYS97L, PHE5P, SER13P, SER94L, THR95L, THR96L, THR99L, TRP91L, TYR2L, TYR32L, TYR6P, VAL100L, VAL33L
• L-J: ALA131L, ASN132L, ASN204J, GLN130L, GLN42L, GLU127L, GLY41L, ILE75J, LYS206J, LYS23J, SER74J, SER76J, THR77J
• H-P: ALA100H, ALA18P, ALA4P, ALA57H, ALA7P, ARG11P, ASN100H, ASN28H, ASP31H, ASP53H, ASP54H, ASP56H, CYS19P, GLN100H, GLN3P, GLU99H, GLY17P, HIS15P, HIS58H, ILE14P, ILE16P, ILE50H, ILE51H, LEU30H, LEU95H, LEU97H, LYS12P, PHE100H, PHE5P, PHE98H, PRO10P, PRO52H, SER100H, SER13P, SER32H, SER55H, SER9P, TRP33H, TYR52H, TYR6P, TYR96H
• H-I: ASN28H, ASN28I, ASP31H, ASP31I, ASP53H, ASP53I, ASP54H, ASP54I, LEU30H, LEU30I, LYS73H, LYS73I, PHE29H, PHE29I, PRO52H, PRO52I, SER32H, SER32I, SER55H, SER74H, SER74I, TYR27I, TYR52H, TYR52I
• H-Q: ALA7Q, ARG11Q, ASN28H, ASP31H, ASP53H, ASP72H, ILE75H, LEU30H, LYS12Q, LYS23H, LYS73H, PHE29H, PRO10Q, PRO52H, SER24H, SER74H, SER76H, SER8Q, SER9Q, THR77H, TYR27H, TYR6Q
• H-N: ALA131N, ASN132N, ASN204H, GLN130N, GLN42N, GLU127N, GLY41N, ILE75H, LEU129N, LYS206H, LYS23H, SER126N, SER74H, SER76H, THR77H, TYR79H
• H-J: ASN199H, ASN204H, ASN204J, ASP208H, ASP208J, GLN105H, GLN105J, GLN13H, GLN13J, GLN16H, GLN16J, GLN3H, GLN3J, GLU10H, GLU10J, GLU148H, GLU148J, GLU1H, GLU1J, GLU6H, GLU6J, GLY106H, GLY106J, GLY114J, GLY118H, GLY118J, GLY8H, GLY8J, GLY9H, GLY9J, HIS200H, HIS200J, ILE109H, ILE109J, LEU110H, LEU110J, LEU18H, LEU18J, LYS117H, LYS117J, LYS12H, LYS12J, LYS201H, LYS201J, LYS206H, LYS206J, LYS209H, LYS209J, LYS210H, LYS210J, LYS23H, LYS23J, LYS89H, LYS89J, MET108H, MET108J, PHE122J, PHE146H, PHE146J, PRO119H, PRO119J, PRO147H, PRO147J, PRO149H, PRO149J, PRO202H, PRO202J, PRO41H, PRO41J, SER113H, SER113J, SER120H, SER120J, SER203H, SER203J, SER7H, SER7J, THR107H, THR107J, THR115H, THR115J, THR116H, THR116J, THR151H, THR151J, THR205H, THR205J, TYR145J, TYR176H, TYR176J, VAL11H, VAL11J, VAL121H, VAL121J, VAL150H, VAL150J, VAL207H, VAL207J, VAL5H, VAL5J
• P-I: ARG11P, ASN28I, GLU1I, GLY26I, ILE75I, LEU30I, LYS12P, LYS23I, PRO10P, SER25I, SER74I, SER76I, SER8P, SER9P, TYR27I
• P-O: ALA1P, ALA7P, CYS19P, CYS2P, GLN130O, LYS190O, PRO212O, SER126O, SER8P, THR213O
• M-I: ALA100I, ALA125I, ALA131M, ALA134M, ALA136I, ALA137I, ALA168I, ALA177M, ALA178M, ALA211M, ALA57I, ALA90M, ARG106M, ARG38I, ARG39M, ARG54M, ARG94I, ASN100I, ASN132M, ASN173M, ASP101I, ASP104M, ASP142M, ASP144I, ASP51M, ASP56I, ASP85M, ASP92M, CYS138M, CYS140I, CYS88M, CYS92I, GLN100I, GLN105I, GLN130M, GLN171I, GLN171M, GLN38M, GLN39I, GLN42M, GLN50M, GLN89M, GLU127M, GLU128M, GLU164M, GLU212I, GLU46I, GLU64I, GLU6I, GLU99I, GLY100I, GLY103M, GLY104I, GLY105M, GLY106I, GLY139I, GLY162M, GLY174I, GLY35I, GLY41M, GLY42I, GLY44I, GLY49I, GLY95M, HIS164I, HIS58I, ILE140M, ILE40I, ILE48I, ILE50I, LEU101M, LEU102I, LEU121M, LEU124I, LEU129M, LEU136M, LEU138I, LEU139M, LEU141I, LEU170I, LEU175I, LEU178I, LEU45I, LEU46M, LEU47M, LEU95I, LEU97I, LEU98M, LYS129I, LYS133M, LYS143I, LYS170M, LYS175M, LYS208M, LYS209I, LYS210I, LYS214I, LYS43I, LYS53M, LYS89I, LYS97M, MET48M, PHE100I, PHE102M, PHE122I, PHE122M, PHE143M, PHE166I, PHE52M, PHE91I, PHE98I, PRO123I, PRO123M, PRO124M, PRO126I, PRO167I, PRO168M, PRO212M, PRO40M, PRO41I, PRO44M, PRO55M, PRO61I, PRO8M, SER100I, SER118M, SER120I, SER125M, SER126M, SER127I, SER130I, SER132I, SER141M, SER169M, SER172I, SER172M, SER173I, SER177I, SER179I, SER179M, SER180I, SER180M, SER183M, SER194M, SER1M, SER215I, SER34M, SER43M, SER56M, SER60I, SER62I, SER94M, THR107I, THR120M, THR131I, THR135M, THR165I, THR165M, THR166M, THR167M, THR183I, THR209M, THR213M, THR93I, THR96M, THR99M, TRP103I, TRP189M, TRP33I, TRP35M, TRP36I, TRP47I, TRP91M, TYR145I, TYR176I, TYR176M, TYR181M, TYR195M, TYR32M, TYR36M, TYR37M, TYR49M, TYR59I, TYR86M, TYR87M, TYR90I, TYR96I, VAL100M, VAL119M, VAL121I, VAL137M, VAL142I, VAL163I, VAL163M, VAL169I, VAL181I, VAL182I, VAL210M, VAL211I, VAL33M, VAL37I, VAL45M
• M-Q: ALA18Q, ALA1Q, ALA20Q, ALA4Q, ALA90M, ALA93M, ASP29M, ASP30M, ASP51M, ASP92M, CYS19Q, GLN3Q, GLN50M, GLN89M, GLY17Q, GLY95M, HIS15Q, ILE14Q, ILE16Q, LEU101M, LEU28M, LEU98M, LYS12Q, LYS27M, LYS31M, LYS66M, LYS97M, PHE5Q, SER13Q, SER94M, THR95M, THR96M, THR99M, TRP91M, TYR2M, TYR32M, TYR6Q, VAL100M, VAL33M
• M-K: ALA131M, ASN132M, GLN130M, GLN42M, GLU127M, GLY41M, ILE75K, LYS206K, LYS23K, SER126M, SER74K, SER76K
• I-Q: ALA100I, ALA18Q, ALA4Q, ALA57I, ALA7Q, ARG11Q, ASN100I, ASN28I, ASP31I, ASP53I, ASP54I, ASP56I, CYS19Q, GLN100I, GLN3Q, GLU99I, GLY17Q, HIS15Q, HIS58I, ILE14Q, ILE16Q, ILE50I, ILE51I, LEU30I, LEU95I, LEU97I, LYS12Q, PHE100I, PHE5Q, PHE98I, PRO10Q, PRO52I, SER100I, SER13Q, SER32I, SER55I, SER9Q, TRP33I, TYR52I, TYR6Q, TYR96I
• I-O: ALA131O, ASN132O, GLN130O, GLN42O, GLU127O, GLY41O, ILE75I, LYS206I, LYS23I, SER24I, SER25I, SER74I, SER76I, THR77I
• I-K: ASN199I, ASN199K, ASN204I, ASN204K, ASP208I, ASP208K, GLN105I, GLN105K, GLN13I, GLN13K, GLN16I, GLN16K, GLN3I, GLN3K, GLU10I, GLU10K, GLU148I, GLU148K, GLU1I, GLU1K, GLU6I, GLU6K, GLY106I, GLY106K, GLY114I, GLY114K, GLY118I, GLY118K, GLY8I, GLY8K, GLY9I, GLY9K, HIS200I, HIS200K, ILE109I, ILE109K, LEU110I, LEU110K, LEU18I, LEU18K, LYS117I, LYS117K, LYS12I, LYS12K, LYS201I, LYS201K, LYS206I, LYS206K, LYS209I, LYS209K, LYS210I, LYS210K, LYS23K, LYS89I, LYS89K, MET108I, MET108K, PHE146I, PHE146K, PRO119I, PRO119K, PRO147I, PRO147K, PRO149I, PRO149K, PRO202I, PRO202K, PRO41I, PRO41K, SER113I, SER113K, SER120I, SER120K, SER203I, SER203K, SER25K, SER7I, SER7K, THR107I, THR107K, THR115I, THR115K, THR116I, THR116K, THR151I, THR151K, THR205I, THR205K, TYR145I, TYR145K, TYR176I, TYR176K, VAL11I, VAL11K, VAL121I, VAL121K, VAL150I, VAL150K, VAL207I, VAL207K, VAL5I, VAL5K
• Q-N: ALA1Q, ALA20Q, ASN132N, CYS19Q, CYS2Q, GLN130N, LYS190N, PRO10Q, SER191N, SER8Q, THR213N
• N-J: ALA100J, ALA125J, ALA131N, ALA134N, ALA136J, ALA137J, ALA168J, ALA177N, ALA178N, ALA211N, ALA57J, ALA90N, ALA93N, ARG106N, ARG38J, ARG39N, ARG54N, ARG94J, ASN100J, ASN173N, ASP101J, ASP104N, ASP142N, ASP144J, ASP51N, ASP85N, ASP92N, CYS138N, CYS140J, CYS88N, CYS92J, GLN100J, GLN105J, GLN130N, GLN171J, GLN171N, GLN38N, GLN39J, GLN42N, GLN50N, GLN6N, GLN89N, GLU127N, GLU128N, GLU164N, GLU212J, GLU46J, GLU64J, GLU6J, GLU99J, GLY100J, GLY103N, GLY104J, GLY105N, GLY106J, GLY139J, GLY162N, GLY174J, GLY35J, GLY41N, GLY42J, GLY44J, GLY49J, GLY95N, HIS164J, HIS58J, ILE140N, ILE40J, ILE48J, ILE50J, LEU101N, LEU102J, LEU121N, LEU124J, LEU129N, LEU136N, LEU138J, LEU139N, LEU141J, LEU170J, LEU175J, LEU178J, LEU182N, LEU184N, LEU45J, LEU46N, LEU47N, LEU95J, LEU97J, LEU98N, LYS129J, LYS133N, LYS143J, LYS170N, LYS175N, LYS208N, LYS209J, LYS210J, LYS214J, LYS43J, LYS53N, LYS89J, LYS97N, MET48N, PHE100J, PHE102N, PHE122J, PHE122N, PHE143N, PHE166J, PHE52N, PHE91J, PHE98J, PRO123J, PRO123N, PRO124N, PRO126J, PRO167J, PRO168N, PRO212N, PRO40N, PRO41J, PRO44N, PRO55N, PRO61J, SER100J, SER118N, SER120J, SER125N, SER126N, SER127J, SER128J, SER130J, SER132J, SER141N, SER169N, SER172J, SER172N, SER173J, SER177J, SER179J, SER179N, SER180J, SER180N, SER183N, SER194N, SER1N, SER215J, SER34N, SER43N, SER56N, SER60J, SER94N, THR107J, THR120N, THR131J, THR135N, THR165J, THR165N, THR166N, THR167N, THR183J, THR209N, THR213N, THR93J, THR96N, THR99N, TRP103J, TRP189N, TRP33J, TRP35N, TRP36J, TRP47J, TRP91N, TYR145J, TYR176J, TYR176N, TYR181N, TYR32N, TYR36N, TYR37N, TYR49N, TYR59J, TYR86N, TYR87N, TYR90J, TYR96J, VAL100N, VAL119N, VAL121J, VAL137N, VAL142J, VAL163N, VAL169J, VAL181J, VAL182J, VAL210N, VAL211J, VAL33N, VAL37J, VAL45N
• N-R: ALA18R, ALA20R, ALA4R, ALA90N, ALA93N, ASP29N, ASP30N, ASP51N, ASP92N, CYS19R, GLN3R, GLN50N, GLN89N, GLY17R, GLY95N, HIS15R, ILE14R, ILE16R, LEU98N, LYS12R, LYS27N, LYS31N, LYS66N, LYS97N, PHE5R, SER13R, SER94N, THR95N, THR96N, THR99N, TRP91N, TYR2N, TYR32N, TYR6R, VAL100N, VAL33N
• J-R: ALA100J, ALA18R, ALA4R, ALA57J, ALA7R, ARG11R, ASN100J, ASN28J, ASP31J, ASP53J, ASP54J, ASP56J, CYS19R, CYS2R, GLN100J, GLN3R, GLU99J, GLY17R, HIS15R, HIS58J, ILE14R, ILE16R, ILE50J, ILE51J, LEU30J, LEU95J, LEU97J, LYS12R, PHE100J, PHE5R, PHE98J, PRO10R, PRO52J, SER100J, SER13R, SER32J, SER55J, SER9R, TRP33J, TYR52J, TYR6R, TYR96J
• O-K: ALA100K, ALA125K, ALA131O, ALA134O, ALA136K, ALA137K, ALA168K, ALA177O, ALA178O, ALA57K, ALA90O, ARG106O, ARG38K, ARG39O, ARG54O, ARG94K, ASN100K, ASN173O, ASP101K, ASP104O, ASP142O, ASP144K, ASP51O, ASP56K, ASP85O, ASP92O, CYS138O, CYS140K, CYS88O, CYS92K, GLN100K, GLN105K, GLN130O, GLN171K, GLN171O, GLN38O, GLN39K, GLN42O, GLN50O, GLN6O, GLN89O, GLU127O, GLU128O, GLU164O, GLU207O, GLU212K, GLU46K, GLU64K, GLU6K, GLU99K, GLY100K, GLY103O, GLY104K, GLY105O, GLY106K, GLY139K, GLY162O, GLY174K, GLY35K, GLY41O, GLY42K, GLY44K, GLY49K, GLY95O, HIS164K, HIS58K, ILE140O, ILE48K, ILE50K, LEU101O, LEU102K, LEU121O, LEU124K, LEU129O, LEU136O, LEU138K, LEU139O, LEU141K, LEU170K, LEU175K, LEU178K, LEU182O, LEU45K, LEU46O, LEU47O, LEU95K, LEU97K, LEU98O, LYS129K, LYS133O, LYS143K, LYS170O, LYS175O, LYS208O, LYS209K, LYS210K, LYS43K, LYS53O, LYS89K, LYS97O, MET108K, MET48O, PHE100K, PHE102O, PHE122K, PHE122O, PHE143O, PHE166K, PHE52O, PHE91K, PHE98K, PRO123K, PRO123O, PRO124O, PRO126K, PRO167K, PRO168O, PRO40O, PRO44O, PRO55O, PRO61K, SER100K, SER118O, SER120K, SER125O, SER126O, SER127K, SER130K, SER132K, SER141O, SER169O, SER172K, SER172O, SER173K, SER177K, SER179K, SER179O, SER180K, SER180O, SER183O, SER1O, SER34O, SER43O, SER56O, SER60K, SER94O, THR120O, THR131K, THR135O, THR165K, THR165O, THR166O, THR167O, THR183K, THR209O, THR93K, THR96O, THR99O, TRP103K, TRP33K, TRP35O, TRP36K, TRP47K, TRP91O, TYR176K, TYR176O, TYR181O, TYR32O, TYR36O, TYR37O, TYR49O, TYR59K, TYR86O, TYR87O, TYR96K, VAL100O, VAL119O, VAL121K, VAL137O, VAL142K, VAL163O, VAL169K, VAL181K, VAL182K, VAL210O, VAL211K, VAL33O, VAL37K, VAL45O
• O-S: ALA18S, ALA20S, ALA4S, ALA90O, ALA93O, ASP29O, ASP30O, ASP51O, ASP92O, CYS19S, CYS2S, GLN3S, GLN50O, GLN89O, GLY17S, GLY95O, HIS15S, ILE14S, ILE16S, LEU101O, LEU98O, LYS12S, LYS27O, LYS31O, LYS66O, LYS97O, PHE5S, SER13S, SER94O, THR95O, THR96O, THR99O, TRP91O, TYR2O, TYR32O, TYR6S, VAL100O, VAL33O
• K-S: ALA100K, ALA18S, ALA4S, ALA57K, ARG11S, ASN100K, ASN28K, ASP31K, ASP53K, ASP54K, ASP56K, CYS19S, GLN100K, GLN3S, GLU99K, GLY17S, HIS15S, HIS58K, ILE14S, ILE16S, ILE34K, ILE50K, ILE51K, LEU30K, LEU95K, LEU97K, LYS12S, PHE100K, PHE5S, PHE98K, PRO10S, PRO52K, SER100K, SER13S, SER32K, SER55K, SER9S, TRP33K, TRP47K, TYR52K, TYR6S, TYR96K