3TT1

crystal structure of leut in the outward-open conformation in complex with fab

• Total interactions analyzed: 15
• Total true interactions: 7
• Strongest Interaction:
  • Chains: A-I
  • Int. Res.: 55
  • Norm. En. per Res.: -3.403
• Hub Node: A(3)

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
A-B	0.0	0.0	-295.073	-295.073	120	16	9	11932	0	20	25
A-M	-26.5917	-41.4821	-35.1617	-103.2355	34	5	0	1911	2	22	9
A-I	-17.0405	-35.8034	-134.323	-187.1669	55	13	0	5796	4	17	17
B-L	-17.3408	-38.4155	-40.9824	-96.7387	33	4	0	1717	2	21	9
B-H	-17.8818	-32.2816	-128.625	-178.7884	56	10	0	5599	4	17	16
L-H	-37.1146	25.5441	-495.07	-506.6405	192	20	11	19145	2	21	18
M-I	-24.3976	28.6344	-481.668	-477.4312	191	20	11	19021	2	21	18

Interface residues

• A-B: ALA378A, ALA378B, ALA383A, ALA384A, ALA384B, ALA390A, ALA390B, ALA504A, ALA504B, ARG487A, ARG487B, ARG506A, ARG506B, ARG507A, ARG507B, ASN397A, ASN397B, GLU159A, GLU159B, GLY492A, GLY492B, HIS377A, HIS377B, HIS391A, HIS391B, HIS480A, HIS480B, ILE106A, ILE106B, ILE161A, ILE161B, ILE385A, ILE385B, ILE485A, ILE485B, ILE490A, ILE490B, ILE491A, ILE491B, LEU367A, LEU367B, LEU371A, LEU371B, LEU373A, LEU373B, LEU380A, LEU380B, LEU392A, LEU392B, LEU396A, LEU396B, LEU493A, LEU493B, LEU495A, LEU495B, LEU497A, LEU497B, LEU500A, LEU500B, LEU503A, LEU503B, LYS163A, LYS163B, LYS372A, LYS372B, LYS376A, LYS376B, MET363A, MET363B, MET394A, MET394B, MET403A, MET403B, PHE366A, PHE366B, PHE387A, PHE387B, PHE388A, PHE388B, PHE395A, PHE395B, PHE488A, PHE488B, PHE494A, PHE494B, PHE496A, PHE496B, PHE499A, PHE499B, PHE502A, PHE502B, PRO160A, PRO160B, SER374A, SER374B, SER389A, SER389B, THR382A, THR382B, THR482A, THR482B, THR486A, THR486B, THR498A, THR498B, TRP381A, TRP381B, TRP481A, TRP481B, TRP484A, TRP484B, TYR489A, TYR489B, VAL386A, VAL386B, VAL393A, VAL393B, VAL501A, VAL501B, VAL95B
• A-M: ALA71A, ALA9A, ARG11A, ARG270A, ASN96M, ASP272A, ASP274A, ASP30M, ASP32M, ASP98M, GLN273A, GLN27M, GLU192A, GLU97M, GLY13A, GLY33M, HIS7A, ILE2M, LEU12A, LEU14A, LYS196A, LYS271A, PRO99M, SER188A, SER28M, SER95M, THR10A, TRP8A, TYR100M, TYR268A, TYR31M, TYR36M, VAL269A, VAL29M
• A-I: ALA432A, ALA71A, ARG11A, ARG270A, ARG438A, ARG67A, ARG99I, ASN35I, ASN437A, ASP272A, ASP274A, ASP31I, ASP430A, GLN273A, GLN72A, GLU434A, GLU435A, GLU50I, GLY104I, GLY428A, GLY439A, GLY440A, GLY54I, GLY56I, ILE436A, ILE441A, ILE51I, LEU83A, LEU84A, LYS271A, LYS431A, LYS443A, LYS74I, MET103I, PHE423A, PHE427A, PRO53I, SER278A, THR100I, THR102I, THR28I, THR30I, THR57I, THR58I, TRP433A, TRP47I, TYR106I, TYR32I, TYR33I, TYR52I, TYR59I, TYR68A, VAL101I, VAL269A, VAL55I
• B-L: ALA71B, ALA9B, ARG11B, ARG270B, ASN96L, ASP272B, ASP274B, ASP30L, ASP32L, ASP98L, GLN273B, GLN27L, GLU97L, GLY13B, GLY33L, HIS7B, ILE2L, LEU12B, LEU14B, LYS196B, LYS271B, PRO99L, SER188B, SER28L, SER95L, THR10B, TRP8B, TYR100L, TYR268B, TYR31L, TYR36L, VAL269B, VAL29L
• B-H: ALA432B, ALA71B, ARG11B, ARG270B, ARG438B, ARG67B, ARG99H, ASN437B, ASP272B, ASP274B, ASP31H, ASP430B, GLN273B, GLN72B, GLU434B, GLU435B, GLU50H, GLY104H, GLY428B, GLY439B, GLY440B, GLY49H, GLY54H, GLY56H, ILE436B, ILE441B, ILE51H, LEU83B, LEU84B, LYS271B, LYS431B, LYS443B, LYS74H, MET103H, PHE423B, PHE427B, PRO53H, THR100H, THR102H, THR28H, THR30H, THR57H, THR58H, TRP433B, TRP47H, TYR106H, TYR32H, TYR33H, TYR449B, TYR52H, TYR59H, TYR60H, TYR68B, VAL101H, VAL269B, VAL55H
• L-H: ALA107H, ALA133H, ALA134L, ALA176H, ALA55L, ALA97H, ARG105H, ARG215L, ARG98H, ARG99H, ASN141L, ASN142L, ASN165L, ASN214L, ASN35H, ASN38L, ASN57L, ASN96L, ASP109H, ASP169L, ASP171L, ASP174L, ASP1L, ASP215H, ASP32L, ASP34L, ASP61H, ASP98L, CYS138L, CYS148H, CYS92L, CYS96H, GLN113H, GLN128L, GLN179H, GLN39H, GLN41L, GLN42L, GLN43H, GLN46L, GLN6H, GLN93L, GLN94L, GLU127L, GLU219H, GLU46H, GLU50H, GLU59L, GLU62H, GLU97L, GLY103L, GLY104H, GLY104L, GLY105L, GLY112H, GLY114H, GLY132L, GLY133L, GLY147H, GLY152H, GLY162L, GLY170H, GLY33L, GLY42H, GLY44H, GLY45L, GLY49H, GLY54L, HIS172H, ILE121L, ILE218H, ILE48H, ILE52L, LEU129L, LEU132H, LEU140L, LEU146H, LEU149H, LEU160H, LEU164L, LEU178H, LEU182H, LEU183L, LEU185H, LEU185L, LEU45H, LEU4H, LEU50L, LEU51L, LEU58L, LYS151H, LYS173L, LYS211L, LYS216H, LYS217H, LYS38H, LYS43L, LYS49L, LYS63H, MET103H, MET108H, MET179L, MET37H, MET37L, PHE102L, PHE122L, PHE139L, PHE143L, PHE174H, PHE213L, PHE64H, PHE95H, PRO123L, PRO124L, PRO131H, PRO134H, PRO175H, PRO44L, PRO47L, PRO48L, PRO99L, SER120L, SER125L, SER126L, SER128H, SER131L, SER135L, SER143H, SER166L, SER169H, SER178L, SER180H, SER180L, SER181L, SER186H, SER187H, SER188H, SER212L, SER35L, SER60L, SER95L, THR100H, THR101L, THR102H, THR118L, THR130L, THR145H, THR168L, THR173H, THR176L, THR182L, THR184H, THR184L, THR190H, THR89L, TRP111H, TRP162H, TRP167L, TRP196H, TRP36H, TRP39L, TRP47H, TYR100L, TYR106H, TYR110H, TYR130H, TYR177L, TYR183H, TYR31L, TYR33H, TYR36L, TYR40L, TYR53L, TYR59H, TYR60H, TYR90L, TYR91L, TYR94H, VAL101H, VAL119L, VAL129H, VAL135H, VAL136L, VAL137L, VAL144H, VAL150H, VAL163L, VAL171H, VAL177H, VAL189H, VAL3L, VAL93H
• M-I: ALA107I, ALA133I, ALA134M, ALA176I, ALA55M, ALA97I, ARG105I, ARG215M, ARG40I, ARG98I, ARG99I, ASN141M, ASN142M, ASN165M, ASN214M, ASN35I, ASN38M, ASN57M, ASN96M, ASP109I, ASP169M, ASP171M, ASP174M, ASP1M, ASP215I, ASP32M, ASP34M, ASP61I, ASP98M, CYS138M, CYS148I, CYS92M, CYS96I, GLN113I, GLN128M, GLN179I, GLN39I, GLN42M, GLN43I, GLN46M, GLN6I, GLN93M, GLN94M, GLU127M, GLU219I, GLU46I, GLU50I, GLU59M, GLU62I, GLU97M, GLY103M, GLY104I, GLY104M, GLY105M, GLY112I, GLY114I, GLY132M, GLY133M, GLY147I, GLY152I, GLY162M, GLY170I, GLY33M, GLY42I, GLY44I, GLY45M, GLY49I, GLY54M, HIS172I, ILE121M, ILE218I, ILE48I, ILE52M, LEU129M, LEU132I, LEU140M, LEU146I, LEU149I, LEU160I, LEU164M, LEU178I, LEU182I, LEU183M, LEU185I, LEU185M, LEU45I, LEU4I, LEU50M, LEU51M, LEU58M, LYS151I, LYS173M, LYS211M, LYS216I, LYS217I, LYS38I, LYS43M, LYS49M, LYS63I, MET103I, MET108I, MET179M, MET37I, MET37M, PHE102M, PHE122M, PHE139M, PHE143M, PHE174I, PHE213M, PHE64I, PHE95I, PRO123M, PRO124M, PRO131I, PRO134I, PRO175I, PRO44M, PRO47M, PRO48M, PRO99M, SER120M, SER125M, SER126M, SER128I, SER131M, SER135M, SER143I, SER166M, SER169I, SER178M, SER180I, SER180M, SER181M, SER186I, SER187I, SER188I, SER212M, SER35M, SER60M, SER95M, THR100I, THR101M, THR102I, THR118M, THR130M, THR145I, THR168M, THR173I, THR176M, THR182M, THR184I, THR184M, THR190I, THR89M, TRP111I, TRP162I, TRP167M, TRP196I, TRP36I, TRP39M, TRP47I, TYR100M, TYR106I, TYR110I, TYR130I, TYR177M, TYR183I, TYR31M, TYR33I, TYR36M, TYR40M, TYR53M, TYR59I, TYR60I, TYR90M, TYR91M, VAL101I, VAL119M, VAL129I, VAL135I, VAL136M, VAL137M, VAL144I, VAL150I, VAL163M, VAL171I, VAL177I, VAL189I, VAL3M, VAL93I