3D3X

crystal structure of botulinum neurotoxin serotype e catalytic domain in complex with snap-25 substrate peptide

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 60
  • Norm. En. per Res.: -3.9641
• 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	-27.5334	-47.0799	-256.928	-331.5413	138	16	7	11983	4	42	27
A-C	-8.6665	0.0	-106.765	-115.4315	47	7	0	3826	0	8	6
B-D	-28.3336	-60.1345	-149.378	-237.8461	60	22	0	5721	4	13	13

Interface residues

• A-B: ALA130A, ALA130B, ALA312A, ALA312B, ARG15A, ARG15B, ASN110A, ASN110B, ASN121A, ASN137A, ASN137B, ASN13A, ASN13B, ASN292A, ASN292B, ASN296A, ASN296B, ASN319B, ASN33A, ASN33B, ASN37A, ASN37B, ASN4A, ASN4B, ASP10A, ASP10B, ASP141A, ASP141B, ASP14A, ASP14B, ASP300A, ASP300B, ASP309A, ASP309B, ASP311A, ASP311B, GLN122A, GLN140B, GLN289A, GLN289B, GLU303A, GLU303B, GLY314A, GLY314B, HIS124A, HIS124B, ILE125A, ILE125B, ILE133A, ILE133B, ILE142A, ILE142B, ILE17A, ILE17B, ILE315A, ILE315B, ILE34A, ILE34B, ILE3A, ILE3B, LEU113A, LEU113B, LEU143A, LEU143B, LEU144A, LEU144B, LEU18B, LEU285A, LEU285B, LEU294A, LEU294B, LEU295A, LEU295B, LEU308A, LEU308B, LYS108B, LYS284A, LYS287A, LYS287B, LYS299A, LYS299B, LYS2A, LYS2B, LYS310A, LYS310B, LYS322A, LYS322B, LYS36A, LYS36B, MET35A, MET35B, PHE123A, PHE123B, PHE135A, PHE135B, PHE302A, PHE302B, PHE32A, PHE32B, PHE6A, PHE6B, PRO11A, PRO11B, PRO293A, PRO293B, PRO297A, PRO297B, SER107B, SER129A, SER129B, SER136B, SER139A, SER139B, SER283A, SER286A, SER286B, SER291A, SER291B, SER313A, SER313B, SER5A, SER5B, THR16A, THR16B, TRP39A, TRP39B, TYR298A, TYR298B, TYR316A, TYR316B, VAL131A, VAL131B, VAL288A, VAL288B, VAL290A, VAL290B, VAL301A, VAL301B
• A-C: ARG180C, ARG244A, ARG347A, ASN160A, ASN242A, ASN247A, ASP204A, GLN203A, GLN353A, GLU158A, GLU212A, GLU249A, GLU250A, GLU335A, GLY352A, HIS211A, HIS215A, ILE181C, ILE351A, LEU207A, LEU209A, LYS224A, LYS355A, MET182C, MET210A, PHE157A, PHE185A, PHE191A, PHE193A, PHE254A, PRO205A, SER161A, SER162A, SER186A, SER190A, SER65A, SER66A, THR159A, THR184A, THR208A, THR246A, THR253A, THR349A, TYR189A, TYR350A, TYR354A, TYR356A
• B-D: ARG180D, ARG192B, ARG244B, ARG347B, ASN160B, ASN242B, ASN247B, ASP155B, ASP204B, ASP64B, CYS346B, GLN203B, GLN353B, GLU153B, GLU158B, GLU183D, GLU212B, GLU249B, GLU250B, GLU335B, GLY245B, GLY352B, HIS211B, HIS215B, ILE181D, ILE232B, ILE240B, ILE243B, ILE351B, LEU207B, LEU209B, LYS224B, LYS355B, MET182D, MET210B, PHE157B, PHE185B, PHE191B, PHE251B, PHE254B, PRO205B, PRO238B, SER161B, SER162B, SER186B, SER190B, SER65B, SER66B, THR159B, THR184B, THR208B, THR241B, THR246B, THR253B, THR349B, TYR189B, TYR350B, TYR354B, TYR356B, VAL183B