3SKJ

structural and functional characterization of an agonistic anti-human epha2 monoclonal antibody

• Total interactions analyzed: 15
• Total true interactions: 11
• Strongest Interaction:
  • Chains: H-E
  • Int. Res.: 65
  • Norm. En. per Res.: -2.915
• 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	-30.3322	-45.7408	42.1195	-33.9535	202	18	17	21190	5	25	22
L-M	0.0	5.3932	-41.2489	-35.8557	50	4	0	2016	0	9	11
L-I	0.0	0.0	-38.4751	-38.4751	41	0	0	1941	1	2	1
L-E	0.0	-6.8159	-17.6421	-24.458	41	0	0	1392	0	1	2
H-M	0.0	0.0	-0.1483	-0.1483	8	0	0	46	0	2	2
H-I	0.0	-4.8465	-0.392	-5.2385	5	0	0	32	0	1	1
H-E	-9.8532	-13.9649	-165.658	-189.4761	65	0	6	6912	1	9	7
M-I	-22.4076	-25.9768	-516.804	-565.1884	205	22	16	22216	4	26	21
M-F	-4.1776	-5.2213	-32.0602	-41.4591	38	2	0	1656	0	1	1
I-E	0.0	-16.8286	-44.0757	-60.9043	29	2	0	1706	0	3	4
I-F	-5.9585	-4.8992	-175.768	-186.6256	70	4	6	7214	0	10	8

Interface residues

• L-H: ALA100H, ALA125H, ALA130L, ALA133H, ALA134H, ALA165H, ALA34L, ALA35H, ALA40H, ALA43L, ALA51L, ALA60H, ALA93H, ARG211L, ARG38H, ARG50H, ARG96L, ASN137L, ASN138L, ASN210L, ASN53L, ASN92L, ASP100H, ASP122L, ASP141H, ASP167L, ASP170L, ASP1L, ASP61H, ASP96H, CYS134L, CYS137H, CYS213H, CYS214L, CYS88L, CYS92H, GLN100L, GLN101H, GLN105H, GLN124L, GLN160L, GLN166L, GLN168H, GLN37L, GLN38L, GLN39H, GLN89L, GLN90L, GLU100H, GLU123L, GLU161L, GLU165L, GLU213L, GLU46H, GLU6H, GLY100H, GLY101L, GLY104H, GLY106H, GLY131H, GLY136H, GLY159H, GLY212L, GLY41L, GLY42H, GLY44H, GLY94H, GLY99L, HIS102H, HIS161H, HIS55L, HIS58H, ILE117L, ILE29L, ILE48L, ILE51H, LEU124H, LEU125L, LEU135H, LEU135L, LEU136L, LEU138H, LEU167H, LEU172H, LEU175H, LEU175L, LEU179L, LEU181L, LEU186H, LEU33L, LEU45H, LEU46L, LEU47L, LEU4H, LEU54L, LYS126L, LYS129H, LYS140H, LYS169L, LYS206H, LYS207L, LYS211H, LYS39L, LYS42L, LYS43H, LYS45L, LYS50L, LYS64H, MET33H, MET34H, PHE100H, PHE116L, PHE118L, PHE122H, PHE139L, PHE163H, PHE209L, PHE98L, PRO100H, PRO119L, PRO120L, PRO123H, PRO126H, PRO164H, PRO210H, PRO40L, PRO44L, PRO56H, SER114L, SER120H, SER121L, SER127H, SER127L, SER128H, SER131L, SER158H, SER159L, SER162L, SER168L, SER169H, SER170H, SER174H, SER174L, SER176H, SER176L, SER177H, SER177L, SER183H, SER208L, SER212H, SER30L, SER49H, SER93L, SER95L, THR129L, THR132H, THR162H, THR164L, THR172L, THR178L, THR180H, THR180L, THR31L, THR56L, THR57H, THR85L, THR97L, TRP103H, TRP32L, TRP35L, TRP36H, TRP47H, TYR100H, TYR173H, TYR173L, TYR36L, TYR49L, TYR59H, TYR86L, TYR87L, TYR91H, TYR91L, TYR94L, TYR95H, TYR99H, VAL100H, VAL115L, VAL121H, VAL132L, VAL133L, VAL160H, VAL163L, VAL166H, VAL178H, VAL179H, VAL181H, VAL204H, VAL208H, VAL2H, VAL37H, VAL48H, VAL89H
• L-M: ALA144L, ALA153M, ALA193M, ARG142L, ASN152M, ASN158M, ASP151M, ASP185M, GLN100L, GLN147L, GLN155L, GLN155M, GLN160M, GLN199L, GLN3L, GLN6L, GLU143L, GLU195M, GLY101L, GLY157L, GLY157M, HIS189M, HIS198L, LEU154L, LEU154M, LEU201M, LYS145L, LYS149M, MET4L, PRO141L, PRO204L, PRO204M, PRO8L, SER10L, SER156L, SER156M, SER159M, SER202M, SER203M, SER26L, SER7L, SER9L, THR197L, THR206M, THR5L, VAL146L, VAL150M, VAL191M, VAL196L, VAL205M
• L-I: ALA114I, ALA25L, ALA84I, ARG24L, ARG83I, ASN92L, ASP1L, CYS23L, GLN168I, GLN27L, GLN3L, GLN6L, GLU70L, GLU85I, GLY171I, GLY42I, GLY68L, ILE2L, LEU167I, LEU172I, LYS43I, MET4L, PHE143I, PRO14I, PRO41I, SER112I, SER113I, SER169I, SER170I, SER26L, SER28L, SER30L, SER7L, SER93L, SER95L, THR22L, THR5L, THR69L, THR87I, TYR94L, VAL111I
• L-E: ALA51L, ARG135E, ARG79E, ARG96L, ASN33E, ASN47E, ASN53L, ASN92L, ASP29E, CYS46E, GLN32E, GLY25E, GLY27E, GLY66L, GLY68L, ILE29L, ILE34E, LEU30E, LEU54L, LYS26E, LYS50L, MET31E, MET42E, MET49E, PHE132E, SER28L, SER30L, SER44E, SER52L, SER65L, SER67L, THR31L, THR56L, TRP28E, TRP32L, TYR24E, TYR41E, TYR49L, TYR91L, TYR94L, VAL45E
• H-M: ASP61H, GLN100M, GLN147M, GLN3M, GLY65H, LYS145M, LYS43H, LYS64H
• H-I: ARG83I, ASP61H, LYS43I, LYS64H, PRO100H
• H-E: ALA100H, ALA134E, ALA163E, ALA166E, ARG135E, ARG50H, ARG79E, ASN33E, ASN47E, ASN82E, ASP100H, ASP131E, ASP80E, ASP96H, CYS164E, CYS46E, CYS91E, GLN101H, GLN32E, GLU100H, GLU133E, GLY100H, GLY86E, GLY87E, GLY98H, HIS136E, HIS31H, ILE34E, ILE40E, LEU167E, LEU168E, LYS138E, MET31E, MET33H, MET35E, MET42E, MET49E, PHE132E, PHE84E, PRO100H, PRO52H, PRO56H, PRO85E, SER129E, SER130E, SER44E, SER50E, SER53H, SER83E, SER97H, THR127E, THR77E, TRP28E, TYR100H, TYR32H, TYR43E, TYR95H, TYR99H, VAL100H, VAL128E, VAL137E, VAL165E, VAL45E, VAL48E, VAL78E
• M-I: ALA100I, ALA125I, ALA130M, ALA133I, ALA134I, ALA165I, ALA34M, ALA35I, ALA43M, ALA51M, ALA60I, ALA93I, ARG142M, ARG207I, ARG38I, ARG50I, ARG96M, ASN137M, ASN138M, ASN158M, ASN210M, ASN53M, ASN92M, ASP100I, ASP122M, ASP141I, ASP167M, ASP170M, ASP61I, ASP96I, CYS134M, CYS137I, CYS213I, CYS214M, CYS88M, CYS92I, GLN100M, GLN101I, GLN105I, GLN124M, GLN160M, GLN166M, GLN168I, GLN37M, GLN38M, GLN39I, GLN6M, GLN89M, GLN90M, GLU100I, GLU123M, GLU161M, GLU165M, GLU1I, GLU209I, GLU213M, GLU46I, GLU6I, GLY100I, GLY101M, GLY104I, GLY106I, GLY130I, GLY136I, GLY157M, GLY159I, GLY171I, GLY41M, GLY42I, GLY44I, GLY94I, GLY98I, GLY99M, HIS102I, HIS161I, HIS55M, HIS58I, ILE117M, ILE29M, ILE48M, LEU124I, LEU125M, LEU135I, LEU135M, LEU136M, LEU138I, LEU167I, LEU172I, LEU175I, LEU175M, LEU179M, LEU181M, LEU33M, LEU45I, LEU46M, LEU47M, LEU4I, LEU54M, LYS126M, LYS140I, LYS169M, LYS206I, LYS207M, LYS211I, LYS39M, LYS42M, LYS43I, LYS45M, LYS50M, LYS64I, MET33I, PHE100I, PHE116M, PHE118M, PHE122I, PHE139M, PHE163I, PHE209M, PHE98M, PRO100I, PRO119M, PRO120M, PRO123I, PRO126I, PRO164I, PRO40M, PRO44M, SER114M, SER120I, SER121M, SER127I, SER127M, SER128I, SER129I, SER131M, SER158I, SER159M, SER162M, SER168M, SER169I, SER170I, SER174I, SER174M, SER176I, SER176M, SER177I, SER177M, SER183I, SER208M, SER212I, SER30M, SER49I, SER62I, SER93M, SER95M, THR129M, THR132I, THR157I, THR162I, THR164M, THR172M, THR178M, THR180I, THR180M, THR31M, THR56M, THR57I, THR85M, THR97M, TRP103I, TRP32M, TRP35M, TRP36I, TRP47I, TYR100I, TYR173I, TYR173M, TYR32I, TYR36M, TYR49M, TYR59I, TYR86M, TYR87M, TYR91I, TYR91M, TYR94M, TYR95I, TYR99I, VAL100I, VAL115M, VAL121I, VAL132M, VAL133M, VAL139I, VAL160I, VAL163M, VAL166I, VAL178I, VAL179I, VAL181I, VAL208I, VAL2I, VAL37I, VAL48I, VAL89I
• M-F: ARG135F, ARG96M, ASN33F, ASN47F, ASN53M, ASN92M, ASP29F, CYS46F, GLN32F, GLY68M, ILE29M, ILE2M, ILE34F, ILE40F, LEU30F, LEU54M, LYS50M, MET31F, MET42F, MET49F, PHE132F, PRO39F, PRO85F, SER28M, SER30M, SER44F, SER52M, SER67M, SER93M, THR31M, THR56M, TRP32M, TYR41F, TYR49M, TYR91M, TYR94M, VAL45F, VAL48F
• I-E: ALA84I, ARG66I, ARG83I, ASN33E, ASN36E, ASN82I, ASP37E, ASP86I, GLN13I, GLN32E, GLU16E, GLU85I, GLY14E, GLY15I, GLY16I, ILE34E, LEU82I, LYS64I, MET35E, MET38E, PRO14I, PRO39E, SER113I, SER17I, SER62I, SER82I, TYR41E, VAL111I, VAL63I
• I-F: ALA100I, ALA134F, ALA163F, ALA166F, ARG135F, ARG50I, ARG79F, ASN33F, ASN47F, ASN82F, ASP100I, ASP131F, ASP37F, ASP80F, ASP96I, CYS164F, CYS46F, CYS91F, GLN101I, GLN32F, GLU100I, GLU133F, GLY100I, GLY52I, GLY86F, GLY87F, GLY98I, HIS136F, HIS31I, HIS58I, ILE34F, ILE40F, LEU167F, LEU168F, LYS138F, MET31F, MET33I, MET35F, MET42F, MET49F, PHE132F, PHE76F, PHE84F, PRO100I, PRO39F, PRO52I, PRO56I, PRO85F, SER129F, SER130F, SER30I, SER44F, SER50F, SER53I, SER83F, SER97I, THR127F, THR77F, TRP28F, TYR100I, TYR32I, TYR43F, TYR95I, TYR99I, VAL100I, VAL137F, VAL165F, VAL45F, VAL48F, VAL78F