3C79

crystal structure of aplysia californica achbp in complex with the neonicotinoid imidacloprid

• Total interactions analyzed: 10
• Total true interactions: 5
• Strongest Interaction:
  • Chains: A-E
  • Int. Res.: 139
  • Norm. En. per Res.: -3.0958
• 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	-31.8316	-18.2017	-317.661	-367.6943	143	12	2	13629	4	32	26
A-E	-41.49	-51.2109	-337.622	-430.3228	139	12	2	13853	3	32	27
B-C	-41.7853	-30.9667	-317.191	-389.943	136	14	2	13328	5	32	27
C-D	-19.1613	-27.2289	-318.656	-365.0462	136	12	2	13390	2	32	23
D-E	-51.8578	-11.3362	-328.08	-391.274	135	8	2	12955	2	33	27

Interface residues

• A-B: ALA107A, ALA120A, ALA141B, ALA170A, ALA43A, ALA4A, ALA92B, ARG122A, ARG16B, ARG207A, ARG59A, ARG79A, ARG8A, ARG97A, ARG97B, ASN48B, ASN5A, ASN63B, ASN74A, ASP-2A, ASP-2A5, ASP128B, ASP164A, ASP26B, ASP27B, ASP39A, ASP44A, ASP44B, ASP51A, ASP77A, ASP89B, CB7.6201120.26003, CYS127B, CYS140B, CYS190B, CYS191B, GLN100A, GLN100B, GLN105A, GLN121A, GLN186B, GLN38A, GLN3A, GLN57A, GLU153B, GLU193B, GLU49B, GLU56A, GLY145B, GLY151B, GLY22B, GLY73A, HIS187B, HIS1A, ILE106A, ILE118A, ILE154B, ILE40A, ILE75A, ILE90B, LEU0A, LEU102A, LEU123A, LEU123B, LEU29B, LEU37A, LEU52A, LEU62B, LEU6A, LYS-1A, LYS10A, LYS143B, LYS173A, LYS25B, LYS42A, LYS42B, MET116A, MET126B, MET19B, MET7A, PHE117A, PHE125B, PHE152B, PHE78A, PRO104A, PRO119A, PRO129B, PRO18B, PRO192B, PRO21B, PRO23B, PRO28B, PRO88B, PRO98A, PRO98B, SER103A, SER124A, SER124B, SER146B, SER150B, SER166A, SER167A, SER171A, SER172A, SER17B, SER189B, SER2A, SER45B, SER46B, SER64B, SER81A, SER94B, SER95B, THR130B, THR139B, THR24B, THR36A, THR47B, THR76A, THR80A, THR87B, THR91B, THR96B, TRP147B, TRP86B, TYR149B, TYR168A, TYR169A, TYR174A, TYR188B, TYR195B, TYR20B, TYR54A, TYR55A, TYR93B, VAL101A, VAL108A, VAL148B, VAL41A, VAL50B, VAL53A, VAL99A, VAL99B
• A-E: ALA107E, ALA120E, ALA141A, ALA170E, ALA43E, ALA4E, ALA92A, ARG122E, ARG207E, ARG59E, ARG79E, ARG8E, ARG97A, ASN48A, ASN5E, ASN63A, ASN74E, ASP-2E, ASP-3E, ASP128A, ASP164E, ASP26A, ASP27A, ASP39E, ASP44A, ASP51E, ASP77E, ASP84E, ASP89A, CYS127A, CYS140A, CYS190A, CYS191A, GLN100A, GLN100E, GLN105E, GLN121E, GLN38E, GLN3E, GLN57E, GLU153A, GLU193A, GLU49A, GLU56E, GLY145A, GLY151A, GLY22A, GLY73E, HIS1E, ILE106E, ILE118E, ILE154A, ILE40E, ILE75E, ILE90A, LEU0E, LEU102E, LEU123A, LEU123E, LEU29A, LEU37E, LEU52E, LEU62A, LEU6E, LYS-1E, LYS10E, LYS143A, LYS173E, LYS25A, LYS42E, LYS61A, MET116E, MET126A, MET19A, MET66A, MET7E, PHE117E, PHE125A, PHE152A, PHE78E, PRO104E, PRO119E, PRO129A, PRO18A, PRO192A, PRO21A, PRO23A, PRO28A, PRO69E, PRO88A, PRO98A, SER103E, SER11E, SER124A, SER146A, SER150A, SER166E, SER167E, SER171E, SER172E, SER17A, SER189A, SER2E, SER45A, SER46A, SER64A, SER81E, SER94A, SER95A, THR130A, THR139A, THR24A, THR36E, THR47A, THR76E, THR80E, THR87A, THR91A, THR96A, TRP147A, TRP86A, TYR149A, TYR168E, TYR169E, TYR174E, TYR188A, TYR195A, TYR20A, TYR54E, TYR55E, TYR93A, VAL101E, VAL108E, VAL148A, VAL41E, VAL50A, VAL53E, VAL99A, VAL99E
• B-C: ALA107B, ALA120B, ALA141C, ALA170B, ALA43B, ALA4B, ALA82B, ALA92C, ARG122B, ARG207B, ARG59B, ARG79B, ARG8B, ARG97B, ARG97C, ASN48C, ASN5B, ASN63C, ASN74B, ASP-2B, ASP-3B, ASP128C, ASP164B, ASP26C, ASP27C, ASP39B, ASP44C, ASP51B, ASP77B, ASP89C, CYS127C, CYS140C, CYS190C, CYS191C, GLN100B, GLN100C, GLN105B, GLN121B, GLN186C, GLN38B, GLN3B, GLN57B, GLU153C, GLU193C, GLU49C, GLU56B, GLY145C, GLY151C, GLY22C, GLY34B, GLY73B, HIS1B, ILE106B, ILE118B, ILE154C, ILE40B, ILE75B, ILE90C, LEU0B, LEU102B, LEU123B, LEU123C, LEU29C, LEU37B, LEU52B, LEU62C, LEU6B, LYS-1B, LYS10B, LYS173B, LYS25C, LYS42B, MET116B, MET126C, MET7B, PHE117B, PHE125C, PHE152C, PHE78B, PRO104B, PRO119B, PRO129C, PRO192C, PRO21C, PRO23C, PRO28C, PRO88C, PRO98C, SER103B, SER124B, SER124C, SER146C, SER150C, SER166B, SER167B, SER171B, SER172B, SER17C, SER189C, SER2B, SER45C, SER46C, SER64C, SER81B, SER94C, SER95C, THR130C, THR139C, THR24C, THR36B, THR47C, THR76B, THR80B, THR87C, THR91C, THR96C, TRP147C, TRP86C, TYR149C, TYR168B, TYR169B, TYR174B, TYR188C, TYR195C, TYR20C, TYR54B, TYR55B, TYR93C, VAL101B, VAL108B, VAL148C, VAL41B, VAL50C, VAL53B, VAL99B, VAL99C
• C-D: ALA107C, ALA120C, ALA141D, ALA170C, ALA43C, ALA4C, ALA92D, ARG122C, ARG207C, ARG59C, ARG79C, ARG8C, ARG97C, ARG97D, ASN48D, ASN5C, ASN63D, ASN74C, ASP128D, ASP164C, ASP26D, ASP27D, ASP39C, ASP44C, ASP44D, ASP51C, ASP77C, ASP89D, CYS127D, CYS140D, CYS190D, CYS191D, GLN100C, GLN100D, GLN105C, GLN121C, GLN38C, GLN3C, GLN57C, GLU153D, GLU193D, GLU49D, GLU56C, GLY145D, GLY151D, GLY22D, GLY73C, HIS187D, HIS1C, ILE106C, ILE118C, ILE154D, ILE40C, ILE75C, ILE90D, LEU0C, LEU102C, LEU123C, LEU123D, LEU29D, LEU37C, LEU52C, LEU62D, LEU65D, LEU6C, LYS-1C, LYS10C, LYS143D, LYS173C, LYS25D, LYS42C, MET116C, MET126D, MET19D, MET7C, PHE117C, PHE125D, PHE152D, PHE78C, PRO104C, PRO119C, PRO129D, PRO18D, PRO21D, PRO23D, PRO28D, PRO88D, PRO98D, SER103C, SER124C, SER124D, SER146D, SER150D, SER166C, SER167C, SER171C, SER172C, SER17D, SER189D, SER2C, SER45D, SER46D, SER64D, SER81C, SER94D, SER95D, THR130D, THR139D, THR24D, THR36C, THR47D, THR76C, THR80C, THR87D, THR91D, THR96D, TRP147D, TRP86D, TYR149D, TYR168C, TYR169C, TYR174C, TYR188D, TYR195D, TYR20D, TYR54C, TYR55C, TYR93D, VAL101C, VAL108C, VAL148D, VAL41C, VAL50D, VAL53C, VAL99C, VAL99D
• D-E: ALA107D, ALA120D, ALA141E, ALA170D, ALA43D, ALA4D, ALA82D, ALA92E, ARG122D, ARG207D, ARG79D, ARG8D, ARG97D, ARG97E, ASN48E, ASN5D, ASN63E, ASN74D, ASP-2D, ASP-3D, ASP128E, ASP164D, ASP26E, ASP27E, ASP39D, ASP44E, ASP51D, ASP77D, ASP89E, CYS127E, CYS140E, CYS190E, CYS191E, GLN100D, GLN100E, GLN105D, GLN121D, GLN38D, GLN3D, GLN57D, GLU153E, GLU193E, GLU49E, GLU56D, GLY145E, GLY151E, GLY22E, GLY73D, HIS1D, ILE106D, ILE118D, ILE154E, ILE40D, ILE75D, ILE90E, LEU0D, LEU102D, LEU123E, LEU29E, LEU37D, LEU52D, LEU62E, LEU6D, LYS-1D, LYS10D, LYS143E, LYS173D, LYS25E, LYS42D, MET116D, MET126E, MET19E, MET7D, PHE117D, PHE125E, PHE152E, PHE78D, PRO104D, PRO119D, PRO129E, PRO21E, PRO23E, PRO28E, PRO88E, PRO98D, PRO98E, SER103D, SER11D, SER124D, SER124E, SER146E, SER150E, SER166D, SER167D, SER171D, SER172D, SER17E, SER2D, SER45E, SER46E, SER64E, SER81D, SER94E, SER95E, THR130E, THR139E, THR24E, THR36D, THR47E, THR76D, THR80D, THR87E, THR91E, THR96E, TRP147E, TRP86E, TYR149E, TYR168D, TYR169D, TYR174D, TYR188E, TYR195E, TYR20E, TYR54D, TYR55D, TYR72D, TYR93E, VAL101D, VAL108D, VAL142E, VAL148E, VAL41D, VAL53D, VAL99D, VAL99E