3MLY

crystal structure of anti-hiv-1 v3 fab 3074 in complex with a ur29 v3 peptide

• Total interactions analyzed: 15
• Total true interactions: 12
• Strongest Interaction:
  • Chains: I-Q
  • Int. Res.: 40
  • Norm. En. per Res.: -6.5112
• Hub Node: H(4)

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	-38.0226	-9.4679	257.706	210.2155	188	28	12	19641	2	27	26
L-P	0.0	-20.3725	-28.7945	-49.167	17	0	0	1277	2	3	7
L-M	0.0	0.0	-0.3485	-0.3485	10	0	0	100	0	0	3
L-I	0.0	0.0	-0.564	-0.564	9	0	0	95	0	0	0
H-P	-64.9362	-1.3081	-191.832	-258.0764	40	12	6	6436	0	11	7
H-M	0.0	0.0	-1.7053	-1.7053	10	0	0	200	0	0	0
H-I	-9.7748	5.2148	-148.989	-153.549	110	9	0	7195	0	5	5
H-Q	0.0	0.0	-0.0247	-0.0247	2	0	0	9	0	0	0
P-I	0.0	0.0	-11.8778	-11.8778	13	0	0	588	0	1	1
M-I	-44.7715	-17.2621	231.705	169.6713	192	12	13	20190	2	28	27
M-Q	0.0	-8.6127	-25.9806	-34.5933	19	0	0	1297	0	3	7
I-Q	-64.2612	-3.4497	-192.739	-260.4499	40	17	6	6390	0	11	7

Interface residues

• L-H: ALA125H, ALA127L, ALA130L, ALA136H, ALA137H, ALA168H, ALA173L, ALA174L, ALA43L, ALA89L, ALA93H, ARG100H, ARG38H, ARG94H, ARG95L, ASN169L, ASN27L, ASN30L, ASN31L, ASN51L, ASN60H, ASP101H, ASP138L, ASP144H, ASP92L, ASP95H, CYS100H, CYS134L, CYS140H, CYS211L, CYS216H, CYS88L, CYS92H, GLN100H, GLN105H, GLN126L, GLN167L, GLN171H, GLN37L, GLN38L, GLN39H, GLU100H, GLU123L, GLU124L, GLU160L, GLU210L, GLU212H, GLU46H, GLU50L, GLU6H, GLU85L, GLU98H, GLY100H, GLY100L, GLY101L, GLY104H, GLY106H, GLY139H, GLY158L, GLY174H, GLY41L, GLY42H, GLY44H, GLY49H, GLY93L, GLY97H, GLY99L, HIS100H, HIS164H, HIS39L, ILE136L, ILE28L, ILE37H, ILE48H, ILE48L, LEU102H, LEU117L, LEU124H, LEU125L, LEU132L, LEU135L, LEU138H, LEU141H, LEU170H, LEU178H, LEU178L, LEU180L, LEU45H, LEU46L, LEU47L, LEU63H, LEU95L, LYS129H, LYS129L, LYS143H, LYS166L, LYS171L, LYS204L, LYS209H, LYS210H, LYS214H, LYS43H, LYS45L, LYS64H, MET32L, PHE100H, PHE118L, PHE122H, PHE139L, PHE166H, PHE96H, PHE98L, PRO119L, PRO120L, PRO123H, PRO126H, PRO164L, PRO167H, PRO40H, PRO40L, PRO41H, PRO44L, PRO55L, PRO61H, SER114L, SER120H, SER121L, SER122L, SER127H, SER128H, SER137L, SER165L, SER168L, SER172H, SER173H, SER175L, SER176L, SER177H, SER179H, SER179L, SER180H, SER215H, SER34L, SER35H, SER58H, SER62H, SER94L, THR116L, THR131L, THR161L, THR162L, THR163L, THR165H, THR183H, THR209L, THR42L, THR90L, THR96L, TRP103H, TRP154H, TRP35L, TRP36H, TRP91L, TYR172L, TYR176H, TYR177L, TYR36L, TYR47H, TYR49L, TYR50H, TYR59H, TYR86L, TYR87L, TYR91H, TYR99H, VAL115L, VAL121H, VAL133L, VAL142H, VAL159L, VAL169H, VAL181H, VAL182H, VAL206L, VAL211H, VAL33L, VAL89H, VAL97L
• L-P: ARG312P, ARG314P, ARG54L, GLN315P, GLU50L, ILE309P, ILE48L, LEU46L, LYS308P, LYS53L, MET32L, PRO313P, PRO55L, SER34L, SER56L, TYR36L, TYR49L
• L-M: ALA43M, GLN79L, GLY41M, GLY57L, LYS166M, SER168M, SER56L, THR42L, THR42M, THR80M
• L-I: ALA43L, GLN105I, GLN1I, GLN3I, GLN5I, GLY41L, LYS166L, SER165L, THR42L
• H-P: ALA316P, ALA319P, ARG100H, ARG312P, ARG314P, ARG94H, ASP100H, ASP101H, ASP95H, CYS100H, GLN100H, GLN1H, GLN315P, GLU100H, GLU98H, GLY100H, GLY31H, GLY97H, HIS100H, HIS33H, ILE29H, ILE307P, ILE309P, LEU102H, LYS308P, PHE100H, PHE317P, PHE32H, PHE96H, PRO313P, SER28H, SER306P, SER30H, SER54H, TYR100H, TYR318P, TYR52H, TYR53H, TYR99H, VAL2H
• H-M: ALA43M, GLN105H, GLN1H, GLN3H, GLY41M, PRO164M, SER165M, THR162M, THR163M, THR42M
• H-I: ALA114H, ALA114I, ALA168H, ALA168I, ALA88I, ARG75H, ARG75I, ARG94H, ASN204I, ASN76H, ASN76I, ASP72H, CYS22H, GLN105H, GLN105I, GLN1H, GLN1I, GLN3H, GLN3I, GLN5H, GLN5I, GLN77H, GLN77I, GLU148H, GLU148I, GLU16I, GLU6H, GLU6I, GLY104H, GLY104I, GLY106H, GLY106I, GLY10H, GLY10I, GLY26H, GLY26I, GLY27H, GLY27I, GLY31H, GLY42I, GLY8H, GLY8I, HIS200I, ILE29H, LEU108H, LEU108I, LEU11H, LEU11I, LEU170I, LEU4H, LYS13H, LYS13I, LYS201H, LYS201I, PHE146I, PHE32H, PRO147H, PRO147I, PRO149H, PRO149I, PRO167H, PRO167I, PRO202H, PRO202I, PRO41I, PRO9H, PRO9I, SER112I, SER113I, SER115I, SER203I, SER25H, SER25I, SER28H, SER28I, SER30H, SER30I, SER74H, SER74I, SER7H, SER7I, THR107H, THR107I, THR110H, THR110I, THR116H, THR116I, THR21H, THR21I, THR23H, THR23I, THR73H, THR87I, TYR145I, TYR176H, TYR176I, TYR53H, TYR90I, TYR91H, TYR91I, VAL109I, VAL111I, VAL12I, VAL150H, VAL24H, VAL24I, VAL2H, VAL2I, VAL89H, VAL89I
• H-Q: LYS201H, TYR318Q
• P-I: ALA316P, ARG314P, ASN199I, ASN204I, GLN315P, HIS200I, LYS201I, PHE317P, PRO149I, PRO202I, SER203I, THR151I, TYR318P
• M-I: ALA125I, ALA127M, ALA130M, ALA136I, ALA137I, ALA168I, ALA173M, ALA174M, ALA43M, ALA89M, ALA93I, ARG100I, ARG38I, ARG66M, ARG94I, ARG95M, ASN128M, ASN169M, ASN27M, ASN30M, ASN31M, ASN51M, ASN60I, ASP101I, ASP138M, ASP144I, ASP92M, ASP95I, CYS100I, CYS134M, CYS140I, CYS211M, CYS216I, CYS88M, CYS92I, GLN100I, GLN105I, GLN126M, GLN167M, GLN171I, GLN1M, GLN37M, GLN38M, GLN39I, GLN6M, GLU100I, GLU123M, GLU124M, GLU160M, GLU210M, GLU212I, GLU46I, GLU50M, GLU6I, GLU85M, GLU98I, GLY100I, GLY100M, GLY101M, GLY104I, GLY106I, GLY139I, GLY158M, GLY41M, GLY42I, GLY44I, GLY49I, GLY93M, GLY97I, GLY99M, HIS100I, HIS164I, HIS39M, ILE136M, ILE37I, ILE48I, ILE48M, LEU102I, LEU117M, LEU124I, LEU125M, LEU132M, LEU135M, LEU138I, LEU141I, LEU170I, LEU175I, LEU178I, LEU178M, LEU180M, LEU45I, LEU46M, LEU47M, LEU63I, LEU95M, LYS129I, LYS129M, LYS143I, LYS166M, LYS209I, LYS210I, LYS214I, LYS43I, LYS45M, LYS64I, MET32M, PHE100I, PHE118M, PHE122I, PHE139M, PHE166I, PHE96I, PHE98M, PRO119M, PRO120M, PRO123I, PRO126I, PRO164M, PRO167I, PRO213I, PRO40I, PRO40M, PRO41I, PRO44M, PRO55M, PRO61I, SER114M, SER120I, SER121M, SER122M, SER127I, SER128I, SER130I, SER137M, SER165M, SER168M, SER172I, SER173I, SER175M, SER176M, SER177I, SER179I, SER179M, SER180I, SER215I, SER2M, SER34M, SER35I, SER58I, SER62I, SER94M, THR116M, THR131M, THR135I, THR161M, THR162M, THR163M, THR165I, THR183I, THR209M, THR42M, THR90M, THR96M, TRP103I, TRP35M, TRP36I, TRP91M, TYR145I, TYR172M, TYR176I, TYR177M, TYR36M, TYR47I, TYR49M, TYR50I, TYR59I, TYR86M, TYR87M, TYR91I, VAL115M, VAL121I, VAL133M, VAL142I, VAL159M, VAL169I, VAL181I, VAL182I, VAL206M, VAL211I, VAL33M, VAL89I, VAL97M
• M-Q: ARG312Q, ARG314Q, ARG54M, ARG66M, ASN51M, GLN315Q, GLU50M, ILE309Q, ILE48M, LEU46M, LYS308Q, LYS53M, MET32M, PRO313Q, PRO55M, SER34M, SER56M, TYR36M, TYR49M
• I-Q: ALA316Q, ALA319Q, ARG100I, ARG312Q, ARG314Q, ARG94I, ASP100I, ASP101I, ASP95I, CYS100I, GLN100I, GLN1I, GLN315Q, GLU100I, GLU98I, GLY100I, GLY31I, GLY97I, HIS100I, HIS33I, ILE29I, ILE307Q, ILE309Q, LEU102I, LYS308Q, PHE100I, PHE317Q, PHE32I, PHE96I, PRO313Q, SER28I, SER306Q, SER30I, SER54I, TYR100I, TYR318Q, TYR52I, TYR53I, TYR99I, VAL2I