2PGZ

crystal structure of cocaine bound to an ach-binding protein

• Total interactions analyzed: 10
• Total true interactions: 5
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 133
  • Norm. En. per Res.: -3.4151
• 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	-49.4992	-72.5233	-332.187	-454.2095	133	11	2	12925	7	35	32
A-E	-35.543	-14.3371	-342.509	-392.3891	133	10	2	13181	2	34	32
B-C	-31.5666	-21.1274	-328.462	-381.156	130	7	2	12808	4	31	30
C-D	-36.7359	-42.3174	-323.975	-403.0284	129	10	2	12887	3	34	31
D-E	-34.2483	-21.9529	-305.37	-361.5712	132	8	2	12265	3	31	32

Interface residues

• A-B: ALA107B, ALA120B, ALA141A, ALA170B, ALA43B, ALA4B, ALA92A, ARG122B, ARG207B, ARG79B, ARG8B, ARG97A, ASN48A, ASN5B, ASN63A, ASN74B, ASP-2B, ASP-4B, ASP-5B, ASP128A, ASP164B, ASP26A, ASP27A, ASP39B, ASP44A, ASP51B, ASP77B, ASP89A, CYS127A, CYS140A, CYS190A, CYS191A, GLN100A, GLN100B, GLN105B, GLN121B, GLN38B, GLN3B, GLN57B, GLU153A, GLU193A, GLU49A, GLU56B, GLY145A, GLY151A, GLY22A, GLY73B, ILE106B, ILE118B, ILE154A, ILE40B, ILE75B, ILE90A, LEU0B, LEU102B, LEU123A, LEU123B, LEU29A, LEU37B, LEU52B, LEU62A, LEU6B, LYS-1B, LYS10B, LYS143A, LYS173B, LYS25A, LYS42B, MET116B, MET126A, MET7B, PHE117B, PHE125A, PHE152A, PHE78B, PRO104B, PRO119B, PRO129A, PRO192A, PRO194A, PRO21A, PRO23A, PRO28A, PRO88A, PRO98A, SER103B, SER124A, SER146A, SER150A, SER166B, SER167B, SER171B, SER172B, SER17A, SER189A, SER2B, SER45A, SER46A, SER64A, SER81B, SER94A, SER95A, THR130A, THR139A, THR24A, THR36B, THR47A, THR76B, THR80B, THR87A, THR91A, THR96A, TRP147A, TRP86A, TYR149A, TYR168B, TYR169B, TYR174B, TYR188A, TYR195A, TYR20A, TYR54B, TYR55B, TYR93A, VAL101B, VAL108B, VAL142A, VAL148A, VAL41B, VAL50A, VAL53B, VAL99A, VAL99B
• A-E: ALA107A, ALA120A, ALA141E, ALA170A, ALA43A, ALA4A, ALA92E, ARG122A, ARG207A, ARG79A, ARG8A, ARG97A, ARG97E, ASN15E, ASN48E, ASN5A, ASN63E, ASN74A, ASP-2A, ASP-3A, ASP-4A, ASP-5A, ASP128E, ASP26E, ASP27E, ASP39A, ASP44E, ASP51A, ASP77A, ASP89E, CYS127E, CYS140E, GLN100A, GLN100E, GLN105A, GLN121A, GLN38A, GLN3A, GLN57A, GLU153E, GLU193E, GLU49E, GLU56A, GLY145E, GLY151E, GLY22E, GLY73A, HIS1A, ILE106A, ILE118A, ILE154E, ILE40A, ILE75A, ILE90E, LEU0A, LEU102A, LEU123A, LEU123E, LEU29E, LEU37A, LEU52A, LEU62E, LEU6A, LYS-1A, LYS10A, LYS143E, LYS173A, LYS25E, LYS42A, MET116A, MET126E, MET66E, MET7A, PHE117A, PHE125E, PHE152E, PHE78A, PRO104A, PRO119A, PRO129E, PRO21E, PRO23E, PRO28E, PRO88E, PRO98E, SER103A, SER124A, SER124E, SER146E, SER150E, SER166A, SER167A, SER171A, SER172A, SER2A, SER45E, SER46E, SER64E, SER81A, SER94E, SER95E, THR130E, THR139E, THR24E, THR36A, THR47E, THR76A, THR80A, THR87E, THR91E, THR96E, TRP147E, TRP86E, TYR149E, TYR168A, TYR169A, TYR174A, TYR188E, TYR195E, TYR20E, TYR54A, TYR55A, TYR72A, TYR93E, VAL101A, VAL108A, VAL142E, VAL148E, VAL41A, VAL50E, VAL53A, VAL99A, VAL99E
• B-C: ALA107C, ALA120C, ALA141B, ALA170C, ALA43C, ALA4C, ALA82C, ALA92B, ARG122C, ARG207C, ARG79C, ARG8C, ARG97B, ASN48B, ASN5C, ASN63B, ASN74C, ASP-2C, ASP-3C, ASP-4C, ASP128B, ASP26B, ASP27B, ASP39C, ASP44B, ASP51C, ASP77C, ASP89B, CYS127B, CYS140B, GLN100B, GLN100C, GLN105C, GLN121C, GLN38C, GLN3C, GLU153B, GLU193B, GLU49B, GLU56C, GLY145B, GLY151B, GLY22B, GLY73C, HIS1C, ILE106C, ILE118C, ILE154B, ILE40C, ILE75C, ILE90B, LEU0C, LEU102C, LEU123B, LEU123C, LEU29B, LEU37C, LEU52C, LEU62B, LEU65B, LEU6C, LYS-1C, LYS10C, LYS143B, LYS173C, LYS25B, LYS42C, MET116C, MET126B, MET66B, MET7C, PHE117C, PHE125B, PHE152B, PHE78C, PRO104C, PRO119C, PRO129B, PRO21B, PRO23B, PRO28B, PRO88B, PRO98B, SER103C, SER124B, SER146B, SER150B, SER166C, SER167C, SER171C, SER172C, SER2C, SER45B, SER46B, SER64B, SER81C, SER94B, SER95B, THR130B, THR139B, THR24B, THR36C, THR47B, THR76C, THR80C, THR87B, THR91B, THR96B, TRP147B, TRP86B, TYR149B, TYR168C, TYR169C, TYR174C, TYR188B, TYR195B, TYR20B, TYR54C, TYR55C, TYR72C, TYR93B, VAL101C, VAL108C, VAL142B, VAL148B, VAL41C, VAL50B, VAL53C, VAL99B, VAL99C
• C-D: ALA107D, ALA120D, ALA141C, ALA170D, ALA43D, ALA4D, ALA82D, ALA92C, ARG122D, ARG207D, ARG79D, ARG8D, ARG97C, ASN48C, ASN5D, ASN63C, ASN74D, ASP-2D, ASP-4D, ASP-5D, ASP128C, ASP26C, ASP27C, ASP39D, ASP44C, ASP51D, ASP77D, ASP89C, CYS127C, CYS140C, GLN100C, GLN100D, GLN105D, GLN121D, GLN38D, GLN3D, GLU153C, GLU193C, GLU49C, GLU56D, GLY145C, GLY151C, GLY22C, GLY73D, HIS1D, ILE106D, ILE118D, ILE154C, ILE40D, ILE75D, ILE90C, LEU0D, LEU102D, LEU123C, LEU123D, LEU29C, LEU37D, LEU52D, LEU62C, LEU6D, LYS-1D, LYS10D, LYS143C, LYS173D, LYS25C, LYS42D, MET116D, MET126C, MET19C, MET7D, PHE117D, PHE125C, PHE152C, PHE78D, PRO104D, PRO119D, PRO129C, PRO21C, PRO23C, PRO28C, PRO88C, PRO98C, SER103D, SER124C, SER146C, SER150C, SER166D, SER167D, SER171D, SER172D, SER17C, SER2D, SER45C, SER46C, SER64C, SER81D, SER94C, SER95C, THR130C, THR139C, THR24C, THR36D, THR47C, THR76D, THR80D, THR87C, THR91C, THR96C, TRP147C, TRP86C, TYR149C, TYR168D, TYR169D, TYR174D, TYR188C, TYR195C, TYR20C, TYR54D, TYR55D, TYR93C, VAL101D, VAL108D, VAL142C, VAL148C, VAL41D, VAL50C, VAL53D, VAL99C, VAL99D
• D-E: ALA107E, ALA120E, ALA141D, ALA170E, ALA43E, ALA4E, ALA82E, ALA92D, ARG122E, ARG207E, ARG79E, ARG8E, ARG97D, ASN48D, ASN5E, ASN63D, ASN74E, ASP-2E, ASP-4E, ASP128D, ASP164E, ASP26D, ASP27D, ASP39E, ASP44D, ASP51E, ASP77E, ASP89D, CYS127D, CYS140D, CYS190D, CYS191D, GLN100D, GLN100E, GLN105E, GLN121E, GLN38E, GLN3E, GLN57E, GLU153D, GLU193D, GLU49D, GLU56E, GLY145D, GLY151D, GLY22D, GLY73E, HIS1E, ILE106E, ILE118E, ILE154D, ILE40E, ILE75E, ILE90D, LEU0E, LEU102E, LEU123D, LEU123E, LEU29D, LEU37E, LEU52E, LEU62D, LEU6E, LYS-1E, LYS10E, LYS143D, LYS173E, LYS25D, LYS42E, MET116E, MET126D, MET7E, PHE117E, PHE125D, PHE152D, PHE78E, PRO104E, PRO119E, PRO129D, PRO21D, PRO23D, PRO28D, PRO88D, PRO98D, SER103E, SER124D, SER124E, SER146D, SER150D, SER166E, SER167E, SER171E, SER172E, SER17D, SER2E, SER45D, SER46D, SER64D, SER81E, SER94D, SER95D, THR130D, THR139D, THR24D, THR36E, THR47D, THR76E, THR80E, THR87D, THR91D, THR96D, TRP147D, TRP86D, TYR149D, TYR168E, TYR169E, TYR174E, TYR188D, TYR195D, TYR20D, TYR54E, TYR55E, TYR93D, VAL101E, VAL108E, VAL142D, VAL148D, VAL41E, VAL50D, VAL53E, VAL99D, VAL99E