3GHB

crystal structure of anti-hiv-1 fab 447-52d in complex with v3 peptide w2rw020

• Total interactions analyzed: 15
• Total true interactions: 10
• Strongest Interaction:
  • Chains: H-P
  • Int. Res.: 31
  • Norm. En. per Res.: -6.2717
• Hub Node: L(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	-25.7828	-40.2283	264.381	198.37	186	14	13	18764	3	20	18
L-P	0.0	0.0	-53.8436	-53.8436	24	0	1	1633	0	0	0
L-M	-16.9887	0.0	-9.8188	-26.8075	12	2	0	636	0	2	1
L-I	-32.8224	-4.362	-51.9674	-89.1518	31	5	0	1986	0	7	5
H-P	-60.1108	-5.3192	-128.992	-194.4221	31	9	6	5012	2	8	4
H-M	-17.1361	-3.8728	-49.7142	-70.7231	31	5	0	1962	0	7	5
H-I	-72.3107	7.901	-123.002	-187.4116	57	12	1	4831	0	19	25
M-I	-42.3334	-38.4155	294.693	213.944	187	24	13	18884	3	20	17
M-Q	0.0	0.0	-55.5011	-55.5011	25	3	1	1693	0	0	0
I-Q	-55.1575	-12.134	-114.827	-182.1185	31	9	6	4833	1	8	4

Interface residues

• L-H: ALA125H, ALA127L, ALA130L, ALA136H, ALA137H, ALA168H, ALA173L, ALA174L, ALA207L, ALA40H, ALA43L, ALA60H, ALA61H, ALA89L, ALA95L, ARG129H, ARG210H, ARG38H, ARG50H, ARG54L, ASN128L, ASN169L, ASN35H, ASN51L, ASN52L, ASP101H, ASP138L, ASP144H, ASP58H, ASP92L, ASP95H, ASP95L, CYS127H, CYS134L, CYS140H, CYS211L, CYS88L, GLN126L, GLN167L, GLN171H, GLN1L, GLN38L, GLN39H, GLU123L, GLU124L, GLU160L, GLU210L, GLU212H, GLU46H, GLY100L, GLY101L, GLY104H, GLY139H, GLY41L, GLY42H, GLY44H, GLY49H, GLY50L, GLY94L, GLY96H, GLY99L, HIS164H, ILE100H, ILE136L, ILE48L, ILE98H, LEU117L, LEU124H, LEU125L, LEU132L, LEU135L, LEU138H, LEU141H, LEU170H, LEU175H, LEU178H, LEU180L, LEU213H, LEU34H, LEU34L, LEU45H, LEU46L, LEU47L, LEU4L, LEU95L, LYS105H, LYS117H, LYS129L, LYS143H, LYS166L, LYS171L, LYS204L, LYS209H, LYS43H, LYS45L, LYS52H, LYS53L, LYS64H, MET100H, MET99H, PHE118L, PHE122H, PHE139L, PHE166H, PHE87L, PHE97H, PHE98L, PRO119L, PRO120L, PRO123H, PRO126H, PRO164L, PRO167H, PRO208L, PRO41H, PRO44L, PRO55L, SER114L, SER120H, SER121L, SER122L, SER128H, SER137L, SER165L, SER168L, SER172H, SER173H, SER175L, SER176L, SER177H, SER179H, SER179L, SER180H, SER2L, SER56L, SER62H, SER91H, SER95L, THR116L, THR131L, THR161L, THR162L, THR163L, THR165H, THR183H, THR205L, THR209L, THR42L, THR57H, THR90L, THR93H, THR94H, TRP103H, TRP185L, TRP33H, TRP35L, TRP36H, TRP47H, TRP91L, TRP96L, TYR100H, TYR145H, TYR172L, TYR176H, TYR177L, TYR32L, TYR36L, TYR49L, TYR59H, VAL102H, VAL115L, VAL121H, VAL133L, VAL142H, VAL159L, VAL169H, VAL181H, VAL182H, VAL206L, VAL211H, VAL33L, VAL37H, VAL3L, VAL48H, VAL63H, VAL97L
• L-P: ALA95L, ARG308P, ASN31L, ASN51L, ASP92L, ASP95L, GLN315P, GLY312P, GLY314P, GLY50L, GLY94L, ILE309P, LEU34L, LYS53L, PRO313P, SER93L, SER95L, THR90L, TRP91L, TRP96L, TYR32L, TYR49L, VAL307P, VAL97L
• L-M: ALA127L, ALA127M, ASN128L, ASN128M, GLN126L, GLN126M, GLU124L, GLU124M, LEU125L, LEU125M, LYS129L, LYS129M
• L-I: ALA114I, ALA127L, ASN128L, ASP144I, GLN126L, GLU123L, GLU124L, GLY118I, GLY174I, HIS200I, LEU125L, LEU175I, LYS117I, LYS129L, LYS13I, LYS143I, LYS186L, PHE122I, PHE146I, PRO119I, SER112I, SER113I, SER115I, SER120I, SER121L, SER122L, SER173I, SER203I, THR116I, THR205I, TYR145I
• H-P: ALA316P, ARG100H, ARG308P, ARG50H, ASN35H, ASP100H, ASP53H, ASP58H, ASP95H, GLN315P, GLU100H, GLY100H, GLY306P, GLY312P, GLY314P, GLY96H, ILE100H, ILE309P, ILE98H, LYS305P, LYS52H, MET100H, MET99H, PHE97H, PRO313P, SER100H, SER52H, TRP33H, TRP47H, TYR100H, VAL307P
• H-M: ALA114H, ALA127M, ASN128M, ASP144H, GLN126M, GLU123M, GLU124M, GLY118H, GLY174H, HIS200H, LEU125M, LEU175H, LYS117H, LYS129M, LYS13H, LYS143H, LYS186M, PHE122H, PHE146H, PRO119H, SER112H, SER113H, SER115H, SER120H, SER121M, SER122M, SER173H, SER203H, THR116H, THR205H, TYR145H
• H-I: ARG210H, ARG210I, ASN197H, ASN197I, ASN199H, ASN199I, ASN204H, ASN204I, ASP144H, ASP144I, ASP208H, ASP208I, CYS196H, CYS196I, GLU212H, GLU212I, GLY118H, GLY118I, HIS200H, HIS200I, LYS117H, LYS117I, LYS201H, LYS201I, LYS206H, LYS206I, LYS209H, LYS209I, PHE122H, PHE122I, PRO119H, PRO119I, PRO123H, PRO123I, PRO202H, PRO202I, SER120H, SER120I, SER203H, SER203I, THR116H, THR116I, THR193H, THR193I, THR195H, THR195I, THR205H, THR205I, TYR194I, VAL121H, VAL121I, VAL198H, VAL198I, VAL207H, VAL207I, VAL211H, VAL211I
• M-I: ALA125I, ALA127M, ALA130M, ALA136I, ALA137I, ALA168I, ALA173M, ALA174M, ALA207M, ALA40I, ALA43M, ALA60I, ALA61I, ALA89M, ALA95M, ARG129I, ARG210I, ARG38I, ARG50I, ARG54M, ASN128M, ASN169M, ASN35I, ASN51M, ASN52M, ASP101I, ASP138M, ASP144I, ASP58I, ASP92M, ASP95I, ASP95M, CYS127I, CYS134M, CYS140I, CYS211M, CYS88M, GLN126M, GLN167M, GLN171I, GLN1M, GLN38M, GLN39I, GLU123M, GLU124M, GLU160M, GLU210M, GLU46I, GLY100M, GLY101M, GLY104I, GLY139I, GLY158M, GLY174I, GLY41M, GLY42I, GLY44I, GLY49I, GLY50M, GLY94M, GLY96I, GLY99M, HIS164I, ILE100I, ILE136M, ILE48M, ILE98I, LEU117M, LEU124I, LEU125M, LEU132M, LEU135M, LEU138I, LEU141I, LEU170I, LEU175I, LEU178I, LEU180M, LEU213I, LEU34I, LEU34M, LEU45I, LEU46M, LEU47M, LEU4M, LEU95M, LYS105I, LYS117I, LYS129M, LYS143I, LYS166M, LYS171M, LYS209I, LYS43I, LYS45M, LYS52I, LYS53M, LYS64I, MET100I, MET99I, PHE118M, PHE122I, PHE139M, PHE166I, PHE87M, PHE97I, PHE98M, PRO119M, PRO120M, PRO123I, PRO126I, PRO164M, PRO167I, PRO208M, PRO40M, PRO41I, PRO44M, PRO55M, SER114M, SER120I, SER121M, SER122M, SER128I, SER137M, SER165M, SER168M, SER172I, SER173I, SER175M, SER176M, SER177I, SER179I, SER179M, SER180I, SER190M, SER2M, SER56M, SER62I, SER91I, SER95M, THR116M, THR131M, THR161M, THR162M, THR163M, THR165I, THR183I, THR205M, THR209M, THR42M, THR57I, THR90M, THR93I, THR94I, TRP103I, TRP185M, TRP33I, TRP35M, TRP36I, TRP47I, TRP91M, TRP96M, TYR100I, TYR172M, TYR176I, TYR177M, TYR191M, TYR32M, TYR36M, TYR49M, TYR59I, VAL102I, VAL115M, VAL121I, VAL133M, VAL142I, VAL159M, VAL169I, VAL181I, VAL182I, VAL206M, VAL211I, VAL33M, VAL37I, VAL3M, VAL48I, VAL97M
• M-Q: ALA95M, ARG308Q, ASN31M, ASN51M, ASP92M, ASP95M, GLN315Q, GLY312Q, GLY314Q, GLY50M, GLY94M, ILE309Q, LEU34M, LEU95M, LYS53M, PRO313Q, SER93M, SER95M, THR90M, TRP91M, TRP96M, TYR32M, TYR49M, VAL307Q, VAL97M
• I-Q: ARG100I, ARG308Q, ARG50I, ASN35I, ASP100I, ASP53I, ASP58I, ASP95I, GLN315Q, GLU100I, GLY100I, GLY306Q, GLY312Q, GLY314Q, GLY96I, ILE100I, ILE309Q, ILE98I, LYS305Q, LYS52I, MET100I, MET99I, PHE97I, PRO313Q, SER100I, THR52I, TRP33I, TRP47I, TYR100I, VAL100I, VAL307Q