1Q1J

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

• Total interactions analyzed: 15
• Total true interactions: 10
• Strongest Interaction:
  • Chains: H-P
  • Int. Res.: 37
  • Norm. En. per Res.: -6.6144
• 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	-29.5236	-43.2042	-453.862	-526.5897	186	26	13	18722	3	20	15
L-P	0.0	0.0	-50.6916	-50.6916	26	0	1	1661	0	2	0
L-M	0.0	0.0	-9.1937	-9.1937	10	0	0	537	0	2	1
L-I	-29.0443	-4.105	-51.3348	-84.484	30	5	0	1855	0	7	5
H-P	-58.9916	-38.0821	-147.659	-244.7328	37	10	6	5489	1	18	7
H-M	-20.1865	-4.0455	-56.1084	-80.3404	32	7	0	1998	0	8	5
H-I	-72.9172	9.1291	-115.355	-179.1431	55	12	1	4526	0	19	24
M-I	-32.5535	-44.3381	-427.676	-504.5676	181	19	13	17935	3	18	14
M-Q	0.0	0.0	-66.7798	-66.7798	28	6	1	1963	0	2	0
I-Q	-42.232	-38.0341	-130.687	-210.9531	36	23	6	5452	1	18	6

Interface residues

• L-H: ALA125H, ALA127L, ALA130L, ALA138H, ALA139H, ALA174L, ALA175L, ALA176H, ALA210L, ALA40H, ALA43L, ALA60H, ALA61H, ALA89L, ALA95L, ARG129H, ARG222H, ARG38H, ARG50H, ARG54L, ASN128L, ASN170L, ASN35H, ASN51L, ASN52L, ASP101H, ASP138L, ASP146H, ASP58H, ASP92L, ASP95H, ASP95L, CYS127H, CYS134L, CYS142H, CYS88L, GLN126L, GLN167L, GLN179H, GLN1L, GLN38L, GLN39H, GLU123L, GLU124L, GLU160L, GLU213L, GLU46H, GLY100L, GLY101L, GLY104H, GLY141H, GLY158L, GLY183H, GLY41L, GLY42H, GLY44H, GLY49H, GLY50L, GLY94L, GLY96H, GLY99L, HIS172H, ILE100H, ILE136L, ILE48L, ILE58L, ILE98H, LEU117L, LEU124H, LEU125L, LEU132L, LEU135L, LEU140H, LEU143H, LEU178H, LEU181L, LEU184H, LEU187H, LEU227H, LEU34H, LEU34L, LEU45H, LEU46L, LEU47L, LEU4L, LEU95L, LYS105H, LYS117H, LYS129L, LYS145H, LYS166L, LYS172L, LYS221H, LYS43H, LYS45L, LYS52H, LYS53L, LYS64H, MET100H, MET99H, PHE118L, PHE122H, PHE139L, PHE174H, PHE87L, PHE97H, PHE98L, PRO119L, PRO120L, PRO123H, PRO126H, PRO164L, PRO175H, PRO211L, PRO41H, PRO44L, PRO55L, SER114L, SER120H, SER121L, SER122L, SER128H, SER130H, SER137L, SER165L, SER168L, SER176L, SER177L, SER180H, SER180L, SER182H, SER186H, SER188H, SER189H, SER2L, SER56L, SER62H, SER95L, THR116L, THR131L, THR161L, THR162L, THR163L, THR173H, THR192H, THR208L, THR212L, THR42L, THR57H, THR90L, THR93H, THR94H, TRP103H, TRP186L, TRP33H, TRP35L, TRP36H, TRP47H, TRP91L, TRP96L, TYR100H, TYR147H, TYR173L, TYR178L, TYR185H, TYR32L, TYR36L, TYR49L, TYR59H, VAL102H, VAL115L, VAL121H, VAL133L, VAL144H, VAL159L, VAL177H, VAL190H, VAL191H, VAL209L, VAL223H, VAL33L, VAL37H, VAL3L, VAL48H, VAL63H, VAL97L
• L-P: ALA95L, ARG315P, ASN31L, ASN51L, ASP92L, ASP95L, GLY312P, GLY314P, GLY50L, GLY94L, HIS308P, ILE307P, ILE309P, LEU34L, LEU95L, LYS53L, PRO313P, SER93L, SER95L, THR90L, TRP91L, TRP96L, TYR32L, TYR49L, VAL33L, VAL97L
• L-M: ALA127L, ALA127M, ASN128L, ASN128M, GLN126L, GLN126M, GLU124L, GLU124M, LYS129L, LYS129M
• L-I: ALA114I, ALA127L, ASN128L, ASP146I, GLN126L, GLU123L, GLU124L, GLY118I, GLY183I, HIS212I, LEU125L, LEU184I, LYS117I, LYS129L, LYS13I, LYS187L, PHE122I, PHE148I, PRO119I, SER112I, SER113I, SER115I, SER120I, SER121L, SER122L, SER182I, SER215I, THR116I, THR217I, TYR147I
• H-P: ALA316P, ARG100H, ARG306P, ARG315P, ARG50H, ASN35H, ASP100H, ASP31H, ASP53H, ASP58H, ASP95H, GLU100H, GLY100H, GLY312P, GLY314P, GLY96H, HIS308P, ILE100H, ILE307P, ILE309P, ILE51H, ILE98H, LEU34H, LYS305P, LYS52H, MET100H, MET99H, PHE97H, PRO313P, SER100H, SER52H, THR56H, THR94H, TRP33H, TRP47H, TYR100H, VAL32H
• H-M: ALA114H, ALA127M, ASN128M, ASP146H, GLN126M, GLN179H, GLU123M, GLU124M, GLY118H, GLY183H, HIS212H, LEU125M, LEU184H, LYS117H, LYS129M, LYS13H, LYS145H, LYS187M, PHE122H, PHE148H, PRO119H, SER112H, SER113H, SER115H, SER120H, SER121M, SER122M, SER182H, SER215H, THR116H, THR217H, TYR147H
• H-I: ARG222H, ARG222I, ASN209H, ASN209I, ASN211H, ASN211I, ASN216H, ASN216I, ASP220H, ASP220I, CYS208H, CYS208I, GLU226H, GLU226I, GLY118H, GLY118I, HIS212H, HIS212I, LYS117H, LYS117I, LYS213H, LYS213I, LYS218H, LYS218I, LYS221H, LYS221I, PHE122H, PHE122I, PRO119H, PRO119I, PRO123H, PRO123I, PRO214H, PRO214I, SER120H, SER120I, SER215H, SER215I, THR116H, THR116I, THR205H, THR205I, THR207H, THR207I, THR217H, THR217I, TYR206H, VAL121H, VAL121I, VAL210H, VAL210I, VAL219H, VAL219I, VAL223H, VAL223I
• M-I: ALA125I, ALA127M, ALA130M, ALA138I, ALA139I, ALA174M, ALA175M, ALA176I, ALA210M, ALA40I, ALA43M, ALA60I, ALA61I, ALA89M, ALA95M, ARG129I, ARG222I, ARG38I, ARG50I, ARG54M, ASN128M, ASN170M, ASN35I, ASN51M, ASN52M, ASP101I, ASP138M, ASP146I, ASP58I, ASP92M, ASP95I, ASP95M, CYS127I, CYS134M, CYS142I, CYS88M, GLN126M, GLN167M, GLN179I, GLN1M, GLN38M, GLN39I, GLU123M, GLU124M, GLU160M, GLU213M, GLU46I, GLY100M, GLY101M, GLY104I, GLY141I, GLY183I, GLY41M, GLY42I, GLY44I, GLY49I, GLY50M, GLY94M, GLY96I, GLY99M, HIS172I, ILE100I, ILE136M, ILE48M, ILE98I, LEU117M, LEU124I, LEU125M, LEU132M, LEU135M, LEU140I, LEU143I, LEU178I, LEU181M, LEU184I, LEU187I, LEU227I, LEU34I, LEU34M, LEU45I, LEU46M, LEU47M, LEU4M, LEU95M, LYS105I, LYS117I, LYS129M, LYS145I, LYS166M, LYS172M, LYS221I, LYS43I, LYS45M, LYS52I, LYS53M, LYS64I, MET100I, MET99I, PHE118M, PHE122I, PHE139M, PHE174I, PHE87M, PHE97I, PHE98M, PRO119M, PRO120M, PRO123I, PRO126I, PRO164M, PRO175I, PRO211M, PRO41I, PRO44M, PRO55M, SER114M, SER120I, SER121M, SER122M, SER128I, SER130I, SER137M, SER165M, SER168M, SER176M, SER177M, SER180I, SER180M, SER182I, SER186I, SER188I, SER189I, SER2M, SER56M, SER62I, SER95M, THR116M, THR131M, THR161M, THR162M, THR163M, THR173I, THR192I, THR208M, THR42M, THR57I, THR90M, THR93I, THR94I, TRP103I, TRP186M, TRP33I, TRP35M, TRP36I, TRP47I, TRP91M, TRP96M, TYR100I, TYR173M, TYR178M, TYR185I, TYR32M, TYR36M, TYR49M, TYR59I, VAL102I, VAL115M, VAL121I, VAL133M, VAL144I, VAL159M, VAL177I, VAL190I, VAL191I, VAL209M, VAL223I, VAL33M, VAL37I, VAL3M, VAL48I, VAL97M
• M-Q: ALA89M, ALA95M, ARG315Q, ASN30M, ASN31M, ASN51M, ASP92M, ASP95M, GLY312Q, GLY314Q, GLY50M, GLY94M, HIS308Q, ILE307Q, ILE309Q, LEU34M, LEU95M, LYS53M, PRO313Q, SER93M, SER95M, THR90M, TRP91M, TRP96M, TYR32M, TYR49M, VAL33M, VAL97M
• I-Q: ALA316Q, ARG100I, ARG306Q, ARG315Q, ARG50I, ASN35I, ASP100I, ASP31I, ASP53I, ASP58I, ASP95I, GLU100I, GLY100I, GLY312Q, GLY314Q, GLY96I, HIS308Q, ILE100I, ILE307Q, ILE309Q, ILE51I, ILE98I, LEU34I, LYS305Q, LYS52I, MET100I, MET99I, PHE97I, PRO313Q, SER100I, SER52I, THR94I, TRP33I, TRP47I, TYR100I, VAL32I