3K3Q

crystal structure of a llama antibody complexed with the c. botulinum neurotoxin serotype a catalytic domain

• Total interactions analyzed: 3
• Total true interactions: 3
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 266
  • Norm. En. per Res.: -5.4077
• Hub Node: A(2)

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	0.3673	-51.9316	-51.5643	35	0	1	2260	0	8	6
A-C	-43.3806	-47.935	-87.1752	-178.4908	49	9	3	4240	5	26	23
B-C	-259.2748	-99.7617	-1079.4	-1438.4366	266	66	39	43975	8	72	54

Interface residues

• A-B: ALA36A, ALA45A, ARG105B, ARG113B, ARG119A, ASP102B, ASP113A, ASP115A, GLU40A, GLU71A, GLY104B, GLY35A, GLY38A, GLY46A, HIS126A, HIS41A, ILE124A, LEU103B, LEU43A, MET106B, MET121A, MET37A, PRO118A, SER100B, SER110B, THR101B, THR109B, THR117A, THR44A, TYR233B, TYR73A, TYR99B, VAL116A, VAL120A, VAL123A
• A-C: ALA112A, ALA127A, ALA36A, ARG119A, ASN353C, ASP113A, ASP115A, ASP128A, ASP339C, ASP352C, GLU114A, GLU319C, GLU347C, GLU40A, GLU76A, GLY122A, GLY35A, GLY38A, GLY46A, HIS126A, HIS129A, ILE124A, ILE348C, LEU322C, LEU336C, LEU341C, LYS320C, LYS337C, LYS340C, LYS343C, LYS356C, LYS359C, MET121A, MET344C, MET37A, PHE354C, PHE357C, PHE358C, PRO118A, PRO125A, THR117A, THR350C, TYR349C, TYR73A, VAL116A, VAL120A, VAL123A, VAL355C, VAL5A
• B-C: ALA214B, ALA218B, ALA222B, ALA228B, ALA236B, ALA249B, ALA271C, ALA294C, ALA300C, ALA308C, ALA372C, ALA399C, ARG105B, ARG113B, ARG177B, ARG231B, ARG241B, ARG264C, ARG283C, ARG363C, ARG97B, ASN133B, ASN150B, ASN174B, ASN178B, ASN238B, ASN240B, ASN246B, ASN248B, ASN288C, ASN298C, ASN315C, ASN353C, ASN362C, ASN368C, ASN377C, ASN383C, ASN391C, ASN400C, ASN402C, ASN405C, ASN409C, ASN412C, ASN86B, ASP102B, ASP124B, ASP191B, ASP216B, ASP270C, ASP275C, ASP292C, ASP352C, ASP370C, ASP388C, ASP74B, ASP85B, CYS165B, GLN278C, GLN2B, GLN311C, GLN404C, GLN7B, GLU126B, GLU147B, GLU148B, GLU197B, GLU198B, GLU224B, GLU257C, GLU261C, GLU262C, GLU279C, GLU281C, GLU319C, GLU347C, GLU351C, GLU407C, GLU83B, GLU96B, GLY104B, GLY114B, GLY119B, GLY120B, GLY179B, GLY181B, GLY195B, GLY211B, GLY229B, GLY234B, GLY255C, GLY267C, GLY305C, GLY389C, GLY403C, GLY90B, HIS223B, HIS227B, HIS230B, ILE111B, ILE115B, ILE123B, ILE160B, ILE161B, ILE226B, ILE235B, ILE237B, ILE274C, ILE293C, ILE303C, ILE348C, ILE376C, ILE378C, ILE386C, ILE408C, ILE98B, LEU103B, LEU107B, LEU108B, LEU127B, LEU175B, LEU221B, LEU225B, LEU232B, LEU256C, LEU263C, LEU297C, LEU310C, LEU322C, LEU323C, LEU341C, LEU345C, LEU361C, LEU367C, LEU392C, LEU416C, LEU78B, LEU88B, LEU94B, LYS128B, LYS212B, LYS244B, LYS272C, LYS289C, LYS299C, LYS301C, LYS314C, LYS318C, LYS320C, LYS337C, LYS340C, LYS343C, LYS356C, LYS359C, LYS364C, LYS371C, LYS375C, LYS381C, LYS415C, LYS417C, LYS41B, LYS89B, LYS93B, MET106B, MET253C, MET313C, MET344C, PHE117B, PHE163B, PHE188B, PHE192B, PHE194B, PHE196B, PHE213B, PHE243B, PHE260C, PHE266C, PHE273C, PHE282C, PHE290C, PHE317C, PHE331C, PHE338C, PHE354C, PHE357C, PHE358C, PHE369C, PHE374C, PHE390C, PHE3B, PHE401C, PHE413C, PHE95B, PRO116B, PRO190B, PRO217B, PRO239B, PRO380C, PRO69B, SER100B, SER110B, SER121B, SER146B, SER182B, SER189B, SER199B, SER254C, SER259C, SER295C, SER302C, SER309C, SER71B, THR101B, THR109B, THR122B, THR125B, THR176B, THR193B, THR215B, THR220B, THR247B, THR265C, THR296C, THR306C, THR307C, THR346C, THR350C, THR385C, THR406C, THR414C, THR92B, TRP118B, TYR180B, TYR233B, TYR250B, TYR285C, TYR286C, TYR287C, TYR312C, TYR321C, TYR342C, TYR349C, TYR366C, TYR384C, TYR387C, TYR72B, TYR73B, TYR77B, TYR87B, TYR99B, VAL112B, VAL129B, VAL219B, VAL242B, VAL245B, VAL258C, VAL304C, VAL316C, VAL355C, VAL360C, VAL373C, VAL379C, VAL382C, VAL4B, VAL68B, VAL70B, VAL91B