3ZUS

crystal structure of an engineered botulinum neurotoxin type a-snare23 derivative, lc-a-snap23-hn-a

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 166
  • Norm. En. per Res.: -1.4985
• 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	11.1161	-43.9018	-32.7857	47	1	1	2513	0	10	11
A-C	0.0	30.085	-16.1489	13.9361	18	0	0	877	0	9	6
A-D	-27.9325	-39.3344	-181.489	-248.7559	166	8	2	8723	4	43	43
B-C	-25.0244	-17.6154	-185.268	-227.9078	167	11	2	8766	4	35	40
B-D	-11.2451	9.9419	-123.423	-124.7263	85	1	0	5463	1	25	25

Interface residues

• A-B: ALA398A, ARG145B, ARG393A, ASN15B, ASN383A, ASN394A, ASN396A, ASN569B, ASN5B, ASN9A, ASP12A, ASP12B, ASP141B, ASP18B, ASP388A, GLN139B, GLN7A, GLU2A, GLU96A, GLY142B, GLY16B, ILE19B, ILE386A, LEU392A, LEU397A, LYS11A, LYS11B, LYS34B, LYS381A, LYS6B, LYS93A, MET1A, PRO13A, PRO13B, PRO140B, PRO380A, SER143B, SER566B, THR307B, THR385A, THR395A, TYR144B, TYR387A, VAL14B, VAL17B, VAL379A, VAL382A
• A-C: ASN15C, ASN5C, ASN9C, ASP12C, ASP18C, GLN7C, GLU806A, GLU807A, GLU808A, ILE19C, LYS11C, LYS6C, LYS809A, MET1C, PHE8C, PRO13C, THR805A, TYR804A
• A-D: ALA0D, ALA398A, ALA398D, ALA399A, ALA399D, ALA539A, ALA540A, ALA678D, ARG105A, ARG105D, ARG393A, ARG393D, ARG752A, ARG752D, ARG911A, ARG911D, ASN205A, ASN205D, ASN353A, ASN353D, ASN394A, ASN394D, ASN396A, ASN396D, ASN400A, ASN400D, ASN402D, ASN557A, ASN557D, ASN560A, ASN560D, ASN5A, ASN5D, ASN753A, ASN753D, ASN892A, ASN892D, ASN893A, ASN893D, ASN909D, ASP102A, ASP102D, ASP203A, ASP203D, ASP388A, ASP388D, ASP547A, ASP547D, ASP559A, ASP559D, ASP675A, ASP675D, ASP889A, ASP889D, ASP898A, ASP898D, ASP908A, ASP908D, GLN550A, GLN550D, GLN551A, GLN551D, GLN743A, GLN743D, GLN902A, GLN902D, GLN910A, GLN910D, GLU201A, GLU201D, GLU2A, GLU2D, GLU542A, GLU542D, GLU859A, GLU859D, ILE544A, ILE544D, ILE549A, ILE549D, ILE899A, ILE899D, LEU207D, LEU336A, LEU546A, LEU546D, LEU548A, LEU548D, LEU554A, LEU554D, LEU740A, LEU895A, LEU895D, LEU913A, LEU913D, LEU916D, LYS340A, LYS356A, LYS356D, LYS359A, LYS359D, LYS364A, LYS364D, LYS676D, LYS836D, LYS866A, LYS866D, LYS890A, LYS890D, LYS905A, LYS905D, MET106A, MET1A, MET1D, PHE354D, PHE357A, PHE357D, PHE358A, PHE358D, PHE3A, PHE401A, PHE401D, PHE556A, PHE556D, PHE558A, PHE558D, PRO206A, PRO206D, PRO900A, PRO900D, SER100A, SER100D, SER545A, SER545D, SER896A, SER896D, SER904A, SER904D, SER914A, SER914D, THR101A, THR204A, THR204D, THR327A, THR395A, THR395D, THR555A, THR555D, THR894A, THR894D, THR897A, THR897D, TYR387A, TYR387D, TYR552A, TYR553A, TYR553D, TYR662D, TYR99A, TYR99D, VAL355A, VAL355D, VAL360A, VAL360D, VAL739A, VAL739D
• B-C: ALA398B, ALA398C, ALA399B, ALA399C, ALA539B, ALA540B, ALA678B, ARG105B, ARG105C, ARG393B, ARG393C, ARG752B, ARG752C, ARG886C, ARG911C, ASN205B, ASN205C, ASN353B, ASN353C, ASN391C, ASN394B, ASN394C, ASN396B, ASN396C, ASN400B, ASN400C, ASN402C, ASN543C, ASN557B, ASN557C, ASN560B, ASN560C, ASN5B, ASN5C, ASN753B, ASN753C, ASN892C, ASN893B, ASN893C, ASN909C, ASP102B, ASP102C, ASP203B, ASP203C, ASP352C, ASP388B, ASP388C, ASP547B, ASP547C, ASP559B, ASP559C, ASP675B, ASP675C, ASP898B, ASP898C, ASP908B, ASP908C, GLN550B, GLN550C, GLN551B, GLN551C, GLN743B, GLN743C, GLN902B, GLN902C, GLN910B, GLN910C, GLU201B, GLU201C, GLU2B, GLU2C, GLU542B, GLU542C, GLU859B, GLU859C, HIS39B, ILE544B, ILE544C, ILE549B, ILE549C, ILE899B, ILE899C, LEU207C, LEU336B, LEU361C, LEU392C, LEU397C, LEU546B, LEU546C, LEU548B, LEU548C, LEU554B, LEU554C, LEU740B, LEU912C, LEU913B, LEU913C, LYS318B, LYS340B, LYS356B, LYS356C, LYS359B, LYS359C, LYS364C, LYS676B, LYS676C, LYS829C, LYS836C, LYS905B, LYS905C, MET106B, MET106C, MET1B, PHE354B, PHE354C, PHE357B, PHE357C, PHE358B, PHE358C, PHE3B, PHE401B, PHE401C, PHE556B, PHE556C, PHE558B, PHE558C, PRO206B, PRO206C, PRO900B, PRO900C, SER100B, SER100C, SER533B, SER545B, SER545C, SER896B, SER896C, SER904B, SER904C, SER914C, THR101B, THR204B, THR204C, THR327B, THR395B, THR395C, THR555B, THR555C, THR894B, THR894C, THR897B, THR897C, THR915C, TYR387B, TYR387C, TYR552B, TYR553B, TYR553C, TYR662C, TYR99B, TYR99C, VAL355B, VAL355C, VAL360B, VAL360C, VAL739B, VAL739C
• B-D: ALA0D, ALA20B, ARG145D, ARG393D, ARG48B, ASN15D, ASN26B, ASN564D, ASN5D, ASN60B, ASN82B, ASN9D, ASP12B, ASP12D, ASP141B, ASP141D, ASP18D, ASP49B, ASP58B, ASP74B, ASP81B, ASP85D, GLN139B, GLN139D, GLN29B, GLN31B, GLN7D, GLU2D, GLU47B, GLU561D, GLU563D, GLU56B, GLU83B, GLY142B, GLY16D, GLY57B, ILE138B, ILE19D, ILE22B, ILE386D, ILE45B, LEU59B, LEU78B, LEU88D, LYS11B, LYS11D, LYS23B, LYS34B, LYS381D, LYS6D, LYS84B, LYS89D, MET1D, MET30B, PHE419B, PHE51B, PHE8D, PRO13B, PRO13D, PRO140B, PRO140D, PRO32B, PRO380D, PRO61B, SER143B, SER572B, SER75B, SER79B, THR50B, THR76B, THR80B, THR92D, TYR10B, TYR10D, TYR144B, TYR21B, TYR21D, TYR387D, TYR77B, VAL14B, VAL14D, VAL17D, VAL33B, VAL379D, VAL4D