3O45

crystal structure of 101f fab bound to 17-mer peptide epitope

• Total interactions analyzed: 15
• Total true interactions: 11
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 37
  • Norm. En. per Res.: -5.1457
• 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	-37.6728	-33.7367	-572.424	-643.8335	202	12	14	21471	1	18	12
L-A	0.0	0.0	-7.9704	-7.9704	17	0	0	507	0	0	1
L-B	0.0	0.0	-0.127	-0.127	6	0	0	46	0	4	4
L-P	-8.2502	0.0	-60.8588	-69.109	30	1	1	2326	0	2	0
H-A	-17.8953	0.0	-106.471	-124.3663	75	3	0	5441	4	3	1
H-P	-36.4126	-21.8396	-112.93	-171.1822	38	10	2	4343	3	4	4
H-C	0.0	0.0	-0.4562	-0.4562	5	0	0	109	0	0	0
A-B	-53.347	-27.8036	-554.512	-635.6625	198	10	14	20931	1	20	13
A-P	-15.0605	0.0	-22.7197	-37.7802	14	1	0	1312	0	2	1
A-C	-30.8313	-23.6961	-135.865	-190.3923	37	6	2	4431	3	4	4
B-C	-37.6013	0.0	-54.2652	-91.8665	25	2	1	2195	0	2	1

Interface residues

• L-H: ALA101H, ALA125H, ALA129H, ALA130H, ALA130L, ALA168H, ALA49H, ALA50L, ALA51L, ALA93H, ARG213H, ARG38H, ARG58H, ARG94H, ASN133H, ASN137L, ASN138L, ASN161L, ASN210L, ASN53L, ASN60H, ASP165L, ASP167L, ASP170L, ASP1L, ASP94L, CYS134L, CYS140H, CYS214L, CYS88L, CYS92H, GLN105H, GLN124L, GLN131H, GLN166L, GLN171H, GLN37L, GLN38L, GLN39H, GLN42L, GLN6L, GLN89L, GLN90L, GLU123L, GLU213L, GLU46H, GLU55L, GLU6H, GLU93L, GLY100H, GLY100L, GLY101L, GLY104H, GLY106H, GLY127H, GLY128L, GLY129L, GLY139H, GLY158L, GLY162H, GLY35H, GLY41L, GLY42H, GLY44H, GLY97H, GLY99L, HIS164H, HIS34L, HIS50H, ILE117L, ILE210H, ILE30L, ILE37H, ILE48L, ILE51H, ILE91L, ILE92L, LEU124H, LEU125L, LEU136L, LEU138H, LEU141H, LEU160L, LEU170H, LEU174H, LEU177H, LEU179L, LEU181L, LEU45H, LEU46L, LEU47L, LEU48H, LEU4H, LEU63H, LEU95H, LYS103L, LYS142L, LYS143H, LYS169L, LYS207L, LYS208H, LYS209H, LYS39L, LYS43H, LYS45L, LYS57H, MET135H, MET175L, MET33L, PHE100H, PHE118L, PHE135L, PHE139L, PHE166H, PHE209L, PHE36L, PHE98H, PHE98L, PRO119L, PRO120L, PRO123H, PRO126H, PRO167H, PRO40H, PRO40L, PRO43L, PRO44L, PRO61H, PRO95L, SER116L, SER120H, SER121L, SER122L, SER127L, SER128H, SER131L, SER160H, SER161H, SER162L, SER168L, SER172H, SER174L, SER176L, SER177L, SER178H, SER179H, SER180H, SER208L, SER31L, SER35H, SER56L, SER62H, THR107H, THR114L, THR126L, THR137H, THR164L, THR165H, THR172L, THR176H, THR178L, THR180L, THR182H, THR182L, THR85L, THR89H, THR97L, THR99H, TRP103H, TRP154H, TRP163L, TRP188H, TRP35L, TRP36H, TRP47H, TRP96L, TYR100H, TYR102H, TYR122H, TYR173L, TYR175H, TYR186L, TYR32L, TYR49L, TYR52H, TYR59H, TYR86L, TYR87L, TYR91H, TYR96H, VAL115L, VAL121H, VAL132L, VAL133L, VAL136H, VAL142H, VAL159L, VAL163H, VAL169H, VAL181H, VAL211H, VAL35H
• L-A: GLU55L, GLY162A, GLY57L, ILE58L, LEU159A, MET135A, PRO184A, PRO54L, SER158A, SER160A, SER161A, SER186A, SER56L, THR182A, THR187A, TYR49L, VAL183A
• L-B: ALA60L, ARG61L, GLY57L, ILE58L, LYS169B, PRO59L
• L-P: ARG429P, ASN28L, ASN428P, ASN437P, ASP1L, ASP27L, ASP94L, GLN27L, GLN90L, GLU93L, GLY430P, GLY438P, HIS34L, ILE2L, ILE30L, ILE431P, ILE432P, ILE91L, ILE92L, LYS433P, PHE435P, PRO95L, SER27L, SER436P, THR434P, TRP96L, TYR27L, TYR32L, TYR49L, VAL27L
• H-A: ALA101H, ARG94A, ARG94H, ASN155A, ASN155H, ASN196A, ASN76A, ASP207A, CYS195A, GLN1A, GLN1H, GLU191A, GLU191H, GLY157A, GLY162H, GLY26A, GLY26H, LEU159A, LEU159H, LEU29A, LYS209A, MET135H, MET34A, MET34H, PHE24A, PHE27A, PHE27H, PRO184A, PRO184H, PRO189A, PRO189H, SER134H, SER156A, SER158A, SER158H, SER160H, SER161H, SER185A, SER185H, SER186A, SER186H, SER190A, SER190H, SER25A, SER25H, SER28A, SER28H, SER30A, SER32A, SER74A, THR153A, THR182H, THR187A, THR187H, THR192A, THR192H, THR194A, THR31A, THR31H, THR3A, THR3H, THR73A, THR99H, TRP154A, TRP188H, TYR100H, TYR102A, TYR102H, TYR96A, TYR96H, VAL183H, VAL193A, VAL193H, VAL2A, VAL2H
• H-P: ALA101H, ARG429P, ARG58H, ARG94H, ASN428P, ASN437P, ASP54H, ASP55H, ASP56H, GLY100H, GLY33H, GLY35H, GLY430P, GLY438P, GLY97H, HIS50H, ILE431P, ILE432P, ILE51H, LEU95H, LYS427P, LYS433P, LYS57H, MET34H, PHE435P, PHE98H, PRO61H, SER32H, SER436P, THR31H, THR434P, THR99H, TRP53H, TYR100H, TYR102H, TYR52H, TYR59H, TYR96H
• H-C: ARG429C, PRO184H, SER134H, SER185H, SER186H
• A-B: ALA101A, ALA125A, ALA129A, ALA130A, ALA130B, ALA168A, ALA49A, ALA50B, ALA51B, ALA93A, ARG213A, ARG38A, ARG58A, ARG94A, ASN133A, ASN137B, ASN138B, ASN157B, ASN161B, ASN210B, ASN53B, ASN60A, ASP165B, ASP167B, ASP1B, ASP94B, CYS134B, CYS140A, CYS88B, CYS92A, GLN105A, GLN124B, GLN131A, GLN171A, GLN1A, GLN37B, GLN38B, GLN39A, GLN42B, GLN6B, GLN89B, GLN90B, GLU123B, GLU213B, GLU46A, GLU55B, GLU6A, GLU93B, GLY100A, GLY100B, GLY101B, GLY104A, GLY106A, GLY127A, GLY128B, GLY129B, GLY139A, GLY158B, GLY162A, GLY35A, GLY41B, GLY42A, GLY44A, GLY97A, GLY99B, HIS164A, HIS34B, HIS50A, ILE117B, ILE210A, ILE30B, ILE37A, ILE48B, ILE51A, ILE91B, ILE92B, LEU124A, LEU125B, LEU136B, LEU138A, LEU141A, LEU160B, LEU170A, LEU174A, LEU177A, LEU179B, LEU181B, LEU45A, LEU46B, LEU47B, LEU48A, LEU63A, LEU95A, LYS103B, LYS143A, LYS169B, LYS207B, LYS208A, LYS209A, LYS39B, LYS43A, LYS45B, LYS57A, MET135A, MET175B, MET33B, PHE100A, PHE118B, PHE135B, PHE139B, PHE166A, PHE209B, PHE36B, PHE98A, PHE98B, PRO119B, PRO120B, PRO123A, PRO126A, PRO167A, PRO40A, PRO40B, PRO43B, PRO44B, PRO61A, PRO95B, SER116B, SER120A, SER121B, SER122B, SER127B, SER128A, SER131B, SER160A, SER161A, SER162B, SER172A, SER174B, SER176B, SER177B, SER178A, SER179A, SER180A, SER208B, SER31B, SER35A, SER41A, SER56B, SER62A, THR114B, THR126B, THR137A, THR164B, THR165A, THR172B, THR176A, THR178B, THR180B, THR182A, THR182B, THR85B, THR89A, THR97B, THR99A, TRP103A, TRP154A, TRP163B, TRP188A, TRP35B, TRP36A, TRP47A, TRP96B, TYR100A, TYR102A, TYR122A, TYR173B, TYR175A, TYR186B, TYR32B, TYR49B, TYR52A, TYR59A, TYR86B, TYR87B, TYR91A, TYR96A, VAL115B, VAL121A, VAL132B, VAL133B, VAL136A, VAL142A, VAL159B, VAL163A, VAL169A, VAL181A, VAL211A, VAL35A
• A-P: ARG429P, ASN428P, GLU191A, LYS209A, LYS427P, PRO184A, PRO189A, PRO212A, SER185A, SER186A, SER190A, THR187A, THR192A, TRP188A
• A-C: ALA101A, ARG429C, ARG58A, ARG94A, ASN428C, ASN437C, ASP54A, ASP55A, ASP56A, GLY100A, GLY33A, GLY35A, GLY430C, GLY97A, HIS50A, ILE431C, ILE432C, ILE51A, LEU95A, LYS433C, LYS57A, MET34A, PHE435C, PHE98A, PRO61A, SER32A, SER436C, THR31A, THR434C, THR99A, TRP47A, TRP53A, TYR100A, TYR102A, TYR52A, TYR59A, TYR96A
• B-C: ARG429C, ASN28B, ASN437C, ASP1B, ASP94B, GLN27B, GLN90B, GLU93B, GLY430C, HIS34B, ILE2B, ILE30B, ILE431C, ILE432C, ILE91B, ILE92B, LYS433C, PHE435C, PRO95B, SER436C, THR434C, TRP96B, TYR27B, TYR32B, TYR49B