3MLW

crystal structure of anti-hiv-1 v3 fab 1006-15d in complex with an mn v3 peptide

• Total interactions analyzed: 15
• Total true interactions: 8
• Strongest Interaction:
  • Chains: I-Q
  • Int. Res.: 37
  • Norm. En. per Res.: -5.4545
• Hub Node: H(2)

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	-43.3138	-56.5374	-471.524	-571.3752	195	19	13	20294	5	21	33
L-P	-27.4129	-23.9916	-107.072	-158.4764	33	6	1	3856	2	8	4
H-P	-18.9991	-42.9622	-110.367	-172.3283	37	2	1	4274	5	20	20
H-I	-19.7882	105.8825	-166.737	-80.6427	84	1	0	6994	0	28	26
P-I	0.0	0.0	-0.0007	-0.0007	2	0	0	2	0	0	0
M-I	-47.623	-62.4025	-516.086	-626.1114	202	17	15	21070	6	23	32
M-Q	-14.5722	-15.9191	-111.722	-142.2134	34	1	1	3813	1	9	4
I-Q	-33.3205	-46.8819	-121.613	-201.8154	37	6	0	4333	2	17	17

Interface residues

• L-H: ALA125H, ALA127L, ALA130L, ALA136H, ALA137H, ALA157L, ALA168H, ALA173L, ALA174L, ALA207L, ALA35H, ALA89L, ALA93H, ARG100H, ARG38H, ARG50L, ARG54L, ARG58H, ARG95L, ASN100H, ASN128L, ASP100H, ASP138L, ASP144H, ASP51L, ASP85L, ASP92L, ASP93L, ASP95L, ASP99H, CYS134L, CYS140H, CYS88L, CYS92H, GLN105H, GLN126L, GLN167L, GLN171H, GLN37L, GLN38L, GLN39H, GLN53L, GLN6H, GLU123L, GLU124L, GLU160L, GLU212H, GLU46H, GLY101L, GLY104H, GLY106H, GLY139H, GLY158L, GLY162H, GLY41L, GLY42H, GLY44H, GLY49H, GLY57L, GLY95L, GLY99L, HIS101H, HIS164H, HIS96H, ILE136L, ILE48L, LEU117L, LEU124H, LEU125L, LEU132L, LEU135L, LEU138H, LEU141H, LEU170H, LEU175H, LEU178H, LEU178L, LEU180L, LEU39L, LEU45H, LEU46L, LEU47L, LEU63H, LEU95H, LYS117H, LYS129H, LYS129L, LYS143H, LYS163L, LYS166L, LYS171L, LYS204L, LYS209H, LYS210H, LYS214H, LYS43H, LYS45L, MET102H, MET48H, MET50H, MET89H, PHE100H, PHE118L, PHE122H, PHE139L, PHE166H, PHE49L, PHE98L, PRO119L, PRO120L, PRO123H, PRO126H, PRO164L, PRO167H, PRO40L, PRO41H, PRO44L, PRO55L, PRO61H, PRO95L, SER100H, SER120H, SER121L, SER122L, SER127H, SER130H, SER132H, SER137L, SER165L, SER168L, SER172H, SER173H, SER175L, SER176L, SER177H, SER179H, SER179L, SER180H, SER2L, SER42L, SER56L, SER60H, SER62H, SER90L, SER94L, SER98H, THR100L, THR114L, THR116L, THR131H, THR131L, THR135H, THR161L, THR162L, THR165H, THR183H, THR205L, THR43L, TRP103H, TRP33H, TRP35L, TRP36H, TRP47H, TRP91L, TYR100H, TYR145H, TYR172L, TYR176H, TYR177L, TYR32L, TYR34L, TYR36L, TYR59H, TYR86L, TYR87L, TYR91H, TYR96L, TYR97H, VAL100H, VAL115L, VAL121H, VAL133L, VAL142H, VAL159L, VAL163H, VAL169H, VAL181H, VAL182H, VAL206L, VAL211H, VAL33L, VAL37H, VAL40H, VAL58L, VAL97L
• L-P: ALA316P, ARG315P, ARG50L, ARG95L, ASN27L, ASN30L, ASN31L, ASP51L, ASP92L, ASP93L, ASP95L, GLU29L, GLY312P, GLY314P, GLY95L, HIS308P, ILE28L, ILE307P, ILE309P, LYS305P, LYS66L, PHE317P, PRO313P, PRO95L, SER27L, SER90L, SER94L, TRP91L, TYR318P, TYR32L, TYR34L, TYR96L, VAL33L
• H-P: ALA316P, ARG304P, ARG306P, ARG315P, ARG58H, ASN100H, ASP100H, ASP31H, ASP54H, ASP56H, GLY312P, GLY53H, HIS308P, HIS32H, HIS96H, ILE307P, ILE309P, ILE51H, LEU95H, LYS303P, LYS305P, LYS321P, MET50H, PHE100H, PHE317P, PRO52H, SER55H, THR28H, THR30H, THR57H, TRP33H, TRP47H, TYR100H, TYR27H, TYR318P, TYR52H, VAL100H
• H-I: ALA71H, ALA71I, ALA78H, ALA78I, ALA9H, ALA9I, ARG66H, ARG66I, ARG82H, ARG82I, ASP54H, ASP54I, ASP56H, ASP56I, ASP72H, ASP72I, GLN64I, GLN81H, GLN81I, GLU10H, GLU10I, GLU16H, GLU16I, GLU19H, GLU19I, GLY15H, GLY15I, GLY53H, GLY65H, GLY65I, GLY8H, GLY8I, ILE20H, ILE20I, ILE51H, ILE51I, LEU18H, LEU18I, LEU75H, LEU75I, LEU80H, LEU80I, LEU82H, LEU82I, LYS12H, LYS12I, LYS13H, LYS13I, LYS73H, LYS73I, MET69H, MET69I, PRO52H, PRO52I, SER17H, SER17I, SER21H, SER21I, SER55H, SER55I, SER70H, SER70I, SER7H, SER7I, SER82H, SER82I, THR57H, THR57I, THR68H, THR68I, THR74H, THR74I, THR77H, THR77I, TRP82H, TRP82I, TYR59H, TYR59I, TYR79H, TYR79I, VAL11H, VAL11I, VAL67H, VAL67I
• P-I: LYS13I, LYS321P
• M-I: ALA125I, ALA127M, ALA130M, ALA136I, ALA137I, ALA157M, ALA168I, ALA173M, ALA174M, ALA207M, ALA35I, ALA89M, ALA93I, ARG100I, ARG38I, ARG50M, ARG54M, ARG58I, ARG94I, ARG95M, ASN100I, ASN128M, ASN169M, ASP100I, ASP138M, ASP144I, ASP85M, ASP92M, ASP93M, ASP95M, ASP99I, CYS134M, CYS140I, CYS193M, CYS88M, CYS92I, GLN105I, GLN126M, GLN167M, GLN171I, GLN37M, GLN38M, GLN39I, GLN53M, GLN6I, GLU123M, GLU124M, GLU160M, GLU203M, GLU212I, GLU46I, GLY101M, GLY104I, GLY106I, GLY139I, GLY158M, GLY174I, GLY41M, GLY42I, GLY44I, GLY49I, GLY57M, GLY95M, GLY99M, HIS101I, HIS164I, HIS96I, ILE136M, ILE48M, LEU117M, LEU124I, LEU125M, LEU132M, LEU135M, LEU138I, LEU141I, LEU170I, LEU175I, LEU178I, LEU178M, LEU180M, LEU39M, LEU45I, LEU46M, LEU47M, LEU4I, LEU63I, LEU95I, LYS117I, LYS129I, LYS129M, LYS143I, LYS163M, LYS166M, LYS171M, LYS204M, LYS209I, LYS210I, LYS214I, LYS43I, LYS45M, MET102I, MET48I, MET50I, MET89I, PHE100I, PHE118M, PHE122I, PHE139M, PHE166I, PHE49M, PHE98M, PRO119M, PRO120M, PRO123I, PRO126I, PRO164M, PRO167I, PRO40M, PRO41I, PRO44M, PRO55M, PRO61I, PRO95M, SER100I, SER120I, SER121M, SER122M, SER127I, SER130I, SER132I, SER137M, SER165M, SER168M, SER172I, SER173I, SER175M, SER176M, SER177I, SER179I, SER179M, SER180I, SER192M, SER2M, SER42M, SER56M, SER60I, SER62I, SER90M, SER94M, SER98I, THR100M, THR102M, THR114M, THR116M, THR131I, THR131M, THR161M, THR162M, THR165I, THR183I, THR205M, THR209M, THR43M, TRP103I, TRP33I, TRP35M, TRP36I, TRP47I, TRP91M, TYR100I, TYR172M, TYR176I, TYR177M, TYR191M, TYR32M, TYR34M, TYR36M, TYR59I, TYR86M, TYR87M, TYR91I, TYR96M, TYR97I, VAL100I, VAL115M, VAL121I, VAL133M, VAL142I, VAL159M, VAL163I, VAL169I, VAL181I, VAL182I, VAL206M, VAL211I, VAL33M, VAL37I, VAL3M, VAL40I, VAL58M, VAL97M
• M-Q: ALA316Q, ARG306Q, ARG315Q, ARG50M, ARG95M, ASN27M, ASN30M, ASN31M, ASP51M, ASP92M, ASP93M, ASP95M, GLU29M, GLY312Q, GLY314Q, GLY95M, HIS308Q, ILE28M, ILE307Q, ILE309Q, LYS305Q, LYS66M, PHE317Q, PRO313Q, PRO95M, SER27M, SER90M, SER94M, TRP91M, TYR318Q, TYR32M, TYR34M, TYR96M, VAL33M
• I-Q: ALA316Q, ARG304Q, ARG306Q, ARG58I, ASN100I, ASN302Q, ASP100I, ASP31I, ASP54I, ASP56I, GLY312Q, GLY53I, HIS308Q, HIS32I, HIS96I, ILE307Q, ILE309Q, ILE51I, LEU95I, LYS303Q, LYS305Q, LYS73I, MET50I, PHE100I, PHE29I, PHE317Q, PRO52I, SER55I, THR28I, THR30I, THR57I, TRP33I, TRP47I, TYR100I, TYR318Q, TYR52I, VAL100I