3PEO

crystal structure of acetylcholine binding protein complexed with metocurine

• Total interactions analyzed: 45
• Total true interactions: 14
• Strongest Interaction:
  • Chains: G-H
  • Int. Res.: 135
  • Norm. En. per Res.: -3.3836
• Hub Node: A(4)

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	-62.0683	-20.3746	-343.157	-425.5999	135	12	2	13395	5	33	23
A-E	-38.0829	6.9587	-312.809	-343.9333	129	17	2	12453	3	25	20
A-F	0.0	0.0	-0.1297	-0.1297	5	0	0	22	0	0	1
A-G	-2.7886	4.7177	-26.3919	-24.4628	22	3	1	1274	0	5	7
B-C	-70.804	-35.2578	-328.604	-434.6658	135	18	2	13563	5	32	30
B-H	0.0	51.3121	-24.2168	27.0953	30	3	0	1454	0	11	17
C-D	-35.4451	-40.6132	-304.616	-380.6742	121	16	2	11840	2	22	20
D-E	-33.782	-45.5778	-299.981	-379.3408	125	12	2	11900	4	25	20
E-G	0.0	0.0	-2.1608	-2.1608	12	0	0	310	0	3	4
F-G	-58.6309	-5.9936	-346.262	-410.8865	131	11	2	13378	5	32	23
F-J	-36.1043	6.939	-308.52	-337.6853	130	10	2	12354	3	26	20
G-H	-59.3698	-61.3086	-336.105	-456.7834	135	12	2	13259	4	32	30
H-I	-39.4523	-45.1206	-308.047	-392.6198	120	10	2	11916	3	21	20
I-J	-45.7977	-24.2288	-306.749	-376.7755	122	8	2	11918	4	25	21

Interface residues

• A-B: ALA107B, ALA120B, ALA141A, ALA170B, ALA43B, ALA4B, ALA82B, ALA92A, ARG122B, ARG207B, ARG79B, ARG8B, ARG97A, ARG97B, ASN48A, ASN5B, ASN63A, ASN74B, ASP128A, ASP164B, ASP26A, ASP27A, ASP39B, ASP44A, ASP51B, ASP77B, ASP89A, CYS127A, CYS140A, CYS190A, GLN100A, GLN100B, GLN105B, GLN121B, GLN38B, GLN3B, GLN57B, GLU153A, GLU193A, GLU49A, GLU56B, GLY145A, GLY151A, GLY22A, GLY73B, HIS111B, HIS1B, ILE106B, ILE118B, ILE154A, ILE40B, ILE75B, ILE90A, LEU0B, LEU102B, LEU123A, LEU123B, LEU29A, LEU37B, LEU52B, LEU62A, LEU6B, LEU9B, LYS-1B, LYS10B, LYS143A, LYS173B, LYS25A, LYS42B, LYS61A, MET116B, MET126A, MET7B, PHE117B, PHE125A, PHE14A, PHE152A, PHE78B, PRO104B, PRO119B, PRO129A, PRO21A, PRO23A, PRO28A, PRO69B, PRO88A, PRO98A, SER103B, SER124A, SER124B, SER146A, SER150A, SER167B, SER171B, SER172B, SER2B, SER45A, SER46A, SER64A, SER81B, SER94A, SER95A, THR130A, THR139A, THR24A, THR36B, THR47A, THR76B, THR80B, THR87A, THR91A, THR96A, TRP147A, TRP67B, TRP86A, TYR149A, TYR168B, TYR169B, TYR174B, TYR188A, TYR195A, TYR20A, TYR54B, TYR55B, TYR72B, TYR93A, VAL101B, VAL108B, VAL142A, VAL148A, VAL41B, VAL50A, VAL53B, VAL99A, VAL99B
• A-E: ALA107A, ALA120A, ALA141E, ALA170A, ALA43A, ALA4A, ALA82A, ALA92E, ARG122A, ARG16E, ARG207A, ARG79A, ARG8A, ARG97A, ARG97E, ASN48E, ASN5A, ASN63E, ASN74A, ASP128E, ASP26E, ASP27E, ASP39A, ASP44E, ASP51A, ASP77A, ASP89E, CYS127E, CYS140E, CYS190E, GLN100A, GLN100E, GLN105A, GLN121A, GLN38A, GLN3A, GLN57A, GLU153E, GLU193E, GLU49E, GLU56A, GLY145E, GLY151E, GLY22E, GLY73A, ILE106A, ILE118A, ILE154E, ILE40A, ILE75A, ILE90E, LEU102A, LEU123A, LEU123E, LEU29E, LEU37A, LEU52A, LEU62E, LEU6A, LYS10A, LYS143E, LYS173A, LYS25E, LYS42A, MET116A, MET126E, MET19E, MET7A, PHE117A, PHE125E, PHE152E, PHE78A, PRO104A, PRO119A, PRO129E, PRO21E, PRO23E, PRO28E, PRO88E, PRO98A, 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
• A-F: ASN70A, GLU71A, GLY73A, PHE14F, SER11F
• A-G: ALA4A, ALA4G, ARG16G, ARG8A, ARG8G, ASN15A, ASN15G, ASP12A, ASP12G, HIS1G, LEU0G, LEU13A, LEU9A, LYS10A, MET7A, MET7G, PHE14A, SER11A, SER11G, SER2A, TYR72A, TYR72G
• B-C: ALA107C, ALA120C, ALA141B, ALA170C, ALA43C, ALA4C, ALA82C, ALA92B, ARG122C, ARG16B, ARG207C, ARG79C, ARG8C, ARG97B, ARG97C, 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, HIS111C, HIS1C, ILE106C, ILE118C, ILE154B, ILE40C, ILE75C, ILE90B, LEU0C, LEU102C, LEU123B, LEU123C, LEU29B, LEU37C, LEU52C, LEU62B, LEU6C, LYS-1C, LYS10C, LYS143B, LYS173C, LYS25B, LYS42C, MET116C, MET126B, MET66B, MET7C, PHE117C, PHE125B, PHE152B, PHE78C, PRO104C, PRO119C, PRO129B, PRO21B, PRO23B, PRO28B, PRO69C, PRO88B, PRO98B, SER103C, SER124B, SER124C, SER146B, SER150B, SER167C, SER171C, SER172C, SER17B, SER2C, SER45B, SER46B, SER64B, SER81C, SER94B, SER95B, THR130B, THR139B, THR24B, THR36C, THR47B, THR76C, THR80C, THR87B, THR91B, THR96B, TRP147B, TRP67C, TRP86B, TYR149B, TYR168C, TYR169C, TYR174C, TYR188B, TYR195B, TYR20B, TYR54C, TYR55C, TYR72C, TYR93B, VAL101C, VAL108C, VAL142B, VAL148B, VAL41C, VAL50B, VAL53C, VAL99B, VAL99C
• B-H: ALA4B, ALA4H, ARG16B, ARG16H, ARG8B, ARG8H, ASN15B, ASN15H, ASN5B, ASN5H, ASN70B, ASN70H, ASP-2H, ASP-3H, ASP12B, ASP12H, ASP68B, GLU71B, GLU71H, GLY73B, GLY73H, HIS1B, HIS1H, LEU0B, LYS-1B, SER11B, SER11H, SER2B, TYR72B, TYR72H
• C-D: ALA107D, ALA120D, ALA141C, ALA170D, ALA43D, ALA4D, ALA82D, ALA92C, ARG122D, ARG207D, ARG79D, ARG8D, ARG97C, ARG97D, ASN48C, ASN5D, ASN63C, ASN74D, ASP128C, ASP26C, ASP27C, ASP39D, ASP44C, ASP51D, ASP77D, ASP89C, CYS127C, CYS140C, GLN100C, GLN100D, GLN105D, GLN121D, GLN38D, GLN3D, GLU153C, GLU193C, GLU49C, GLU56D, GLY145C, GLY151C, GLY22C, GLY73D, ILE106D, ILE118D, ILE154C, ILE40D, ILE75D, ILE90C, LEU102D, LEU123C, LEU123D, LEU37D, LEU52D, LEU62C, LEU6D, LYS10D, LYS143C, LYS173D, LYS25C, LYS42D, MET116D, MET126C, MET7D, PHE117D, PHE125C, PHE152C, PHE78D, PRO104D, PRO119D, PRO129C, PRO21C, PRO23C, PRO88C, PRO98C, SER103D, SER124C, SER124D, SER146C, SER150C, 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, ALA92D, ARG122E, ARG207E, ARG79E, ARG8E, ARG97D, ARG97E, ASN48D, ASN5E, ASN63D, ASN74E, ASP128D, ASP26D, ASP27D, ASP39E, ASP44D, ASP44E, ASP51E, ASP77E, ASP89D, CYS127D, CYS140D, CYS190D, CYS191D, GLN100D, GLN100E, GLN105E, GLN121E, GLN38E, GLN3E, GLN57E, GLU153D, GLU193D, GLU49D, GLU56E, GLY145D, GLY151D, GLY22D, GLY73E, ILE106E, ILE118E, ILE154D, ILE40E, ILE75E, ILE90D, LEU102E, LEU123D, LEU123E, LEU37E, LEU52E, LEU62D, LEU6E, LYS10E, LYS143D, LYS173E, LYS25D, LYS42D, LYS42E, MET116E, MET126D, MET7E, PHE117E, PHE125D, PHE152D, PHE78E, PRO104E, PRO119E, PRO129D, PRO21D, PRO23D, PRO88D, PRO98D, SER103E, SER124D, SER124E, SER146D, SER150D, 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
• E-G: ARG16E, ARG8G, ASN15E, ASN5G, ASN70G, ASN74G, GLU71G, GLY73G, HIS1G, PRO69G, SER64E, TYR72G
• F-G: ALA107G, ALA120G, ALA141F, ALA170G, ALA43G, ALA4G, ALA82G, ALA92F, ARG122G, ARG207G, ARG79G, ARG8G, ARG97F, ARG97G, ASN48F, ASN5G, ASN63F, ASN74G, ASP128F, ASP26F, ASP27F, ASP39G, ASP44F, ASP51G, ASP77G, ASP89F, CYS127F, CYS140F, GLN100F, GLN100G, GLN105G, GLN121G, GLN38G, GLN3G, GLN57G, GLU153F, GLU193F, GLU49F, GLU56G, GLY145F, GLY151F, GLY22F, GLY73G, HIS111G, HIS1G, ILE106G, ILE118G, ILE154F, ILE40G, ILE75G, ILE90F, LEU0G, LEU102G, LEU123F, LEU123G, LEU29F, LEU37G, LEU52G, LEU62F, LEU6G, LYS-1G, LYS10G, LYS143F, LYS173G, LYS25F, LYS42G, LYS61F, MET116G, MET126F, MET7G, PHE117G, PHE125F, PHE152F, PHE78G, PRO104G, PRO119G, PRO129F, PRO21F, PRO23F, PRO28F, PRO69G, PRO88F, PRO98F, PRO98G, SER103G, SER124F, SER124G, SER146F, SER150F, SER167G, SER171G, SER172G, SER2G, SER45F, SER46F, SER64F, SER81G, SER94F, SER95F, THR130F, THR139F, THR24F, THR36G, THR47F, THR76G, THR80G, THR87F, THR91F, THR96F, TRP147F, TRP67G, TRP86F, TYR149F, TYR168G, TYR169G, TYR174G, TYR195F, TYR20F, TYR54G, TYR55G, TYR72G, TYR93F, VAL101G, VAL108G, VAL142F, VAL148F, VAL41G, VAL50F, VAL53G, VAL99F, VAL99G
• F-J: ALA107F, ALA120F, ALA141J, ALA170F, ALA43F, ALA4F, ALA82F, ALA92J, ARG122F, ARG207F, ARG79F, ARG8F, ARG97F, ARG97J, ASN48J, ASN5F, ASN63J, ASN74F, ASP128J, ASP26J, ASP27J, ASP39F, ASP44J, ASP51F, ASP77F, ASP89J, CYS127J, CYS140J, GLN100F, GLN100J, GLN105F, GLN121F, GLN38F, GLN3F, GLN57F, GLU153J, GLU193J, GLU49J, GLU56F, GLY145J, GLY151J, GLY22J, GLY73F, ILE106F, ILE118F, ILE154J, ILE40F, ILE75F, ILE90J, LEU102F, LEU123F, LEU123J, LEU29J, LEU37F, LEU52F, LEU62J, LEU6F, LYS10F, LYS143J, LYS173F, LYS25J, LYS42F, LYS42J, MET116F, MET126J, MET19J, MET7F, PHE117F, PHE125J, PHE152J, PHE78F, PRO104F, PRO119F, PRO129J, PRO18J, PRO21J, PRO23J, PRO88J, PRO98F, PRO98J, SER103F, SER11F, SER124F, SER124J, SER146J, SER150J, SER166F, SER167F, SER171F, SER172F, SER17J, SER2F, SER45J, SER46J, SER64J, SER81F, SER94J, SER95J, THR130J, THR139J, THR24J, THR36F, THR47J, THR76F, THR80F, THR87J, THR91J, THR96J, TRP147J, TRP86J, TYR149J, TYR168F, TYR169F, TYR174F, TYR188J, TYR195J, TYR20J, TYR54F, TYR55F, TYR72F, TYR93J, VAL101F, VAL108F, VAL142J, VAL148J, VAL41F, VAL50J, VAL53F, VAL99F, VAL99J
• G-H: ALA107H, ALA120H, ALA141G, ALA170H, ALA43H, ALA4H, ALA82H, ALA92G, ARG122H, ARG16G, ARG207H, ARG79H, ARG8H, ARG97G, ASN48G, ASN5H, ASN63G, ASN74H, ASP-2H, ASP-3H, ASP-4H, ASP128G, ASP26G, ASP27G, ASP39H, ASP44G, ASP51H, ASP77H, ASP89G, CYS127G, CYS140G, CYS191G, GLN100G, GLN100H, GLN105H, GLN121H, GLN38H, GLN3H, GLN57H, GLU153G, GLU193G, GLU49G, GLU56H, GLY145G, GLY151G, GLY22G, GLY73H, HIS111H, HIS1H, ILE106H, ILE118H, ILE154G, ILE40H, ILE75H, ILE90G, LEU0H, LEU102H, LEU123G, LEU123H, LEU29G, LEU37H, LEU52H, LEU62G, LEU6H, LYS-1H, LYS10H, LYS143G, LYS173H, LYS25G, LYS42H, MET116H, MET126G, MET66G, MET7H, PHE117H, PHE125G, PHE152G, PHE78H, PRO104H, PRO119H, PRO129G, PRO21G, PRO23G, PRO28G, PRO69H, PRO88G, PRO98G, SER103H, SER124G, SER124H, SER146G, SER150G, SER166H, SER167H, SER171H, SER172H, SER2H, SER45G, SER46G, SER64G, SER81H, SER94G, SER95G, THR130G, THR139G, THR24G, THR36H, THR47G, THR76H, THR80H, THR87G, THR91G, THR96G, TRP147G, TRP67H, TRP86G, TYR149G, TYR168H, TYR169H, TYR174H, TYR188G, TYR195G, TYR20G, TYR54H, TYR55H, TYR93G, VAL101H, VAL108H, VAL142G, VAL148G, VAL41H, VAL50G, VAL53H, VAL99G, VAL99H
• H-I: ALA107I, ALA120I, ALA141H, ALA170I, ALA43I, ALA4I, ALA82I, ALA92H, ARG122I, ARG207I, ARG79I, ARG8I, ARG97H, ARG97I, ASN48H, ASN5I, ASN63H, ASN74I, ASP128H, ASP26H, ASP27H, ASP39I, ASP44H, ASP51I, ASP77I, ASP89H, CYS127H, CYS140H, GLN100H, GLN100I, GLN105I, GLN121I, GLN38I, GLN3I, GLN57I, GLU153H, GLU193H, GLU49H, GLU56I, GLY145H, GLY151H, GLY22H, GLY73I, ILE106I, ILE118I, ILE154H, ILE40I, ILE75I, ILE90H, LEU102I, LEU123H, LEU37I, LEU52I, LEU62H, LEU6I, LYS10I, LYS143H, LYS173I, LYS25H, LYS42I, MET116I, MET126H, MET7I, PHE117I, PHE125H, PHE152H, PHE78I, PRO104I, PRO119I, PRO129H, PRO21H, PRO23H, PRO88H, PRO98H, SER103I, SER124H, SER124I, SER146H, SER150H, SER167I, SER171I, SER172I, SER17H, SER2I, SER45H, SER46H, SER64H, SER81I, SER94H, SER95H, THR130H, THR139H, THR24H, THR36I, THR47H, THR76I, THR80I, THR87H, THR91H, THR96H, TRP147H, TRP86H, TYR149H, TYR168I, TYR169I, TYR174I, TYR195H, TYR20H, TYR54I, TYR55I, TYR93H, VAL101I, VAL108I, VAL142H, VAL148H, VAL41I, VAL50H, VAL53I, VAL99H, VAL99I
• I-J: ALA107J, ALA120J, ALA141I, ALA170J, ALA43J, ALA4J, ALA92I, ARG122J, ARG207J, ARG79J, ARG8J, ARG97I, ARG97J, ASN48I, ASN5J, ASN63I, ASN74J, ASP128I, ASP26I, ASP27I, ASP39J, ASP44I, ASP51J, ASP77J, ASP89I, CYS127I, CYS140I, CYS190I, CYS191I, GLN100I, GLN100J, GLN105J, GLN121J, GLN38J, GLN3J, GLN57J, GLU153I, GLU193I, GLU49I, GLU56J, GLY145I, GLY151I, GLY22I, GLY73J, ILE106J, ILE118J, ILE154I, ILE40J, ILE75J, ILE90I, LEU102J, LEU123I, LEU123J, LEU37J, LEU52J, LEU62I, LEU6J, LYS10J, LYS143I, LYS173J, LYS25I, LYS42I, LYS42J, MET116J, MET126I, MET7J, PHE117J, PHE125I, PHE152I, PHE78J, PRO104J, PRO119J, PRO129I, PRO21I, PRO23I, PRO88I, PRO98I, SER103J, SER124I, SER124J, SER146I, SER150I, SER167J, SER171J, SER172J, SER17I, SER2J, SER45I, SER46I, SER64I, SER81J, SER94I, SER95I, THR130I, THR139I, THR24I, THR36J, THR47I, THR76J, THR80J, THR87I, THR91I, THR96I, TRP147I, TRP86I, TYR149I, TYR168J, TYR169J, TYR174J, TYR195I, TYR20I, TYR54J, TYR55J, TYR93I, VAL101J, VAL108J, VAL142I, VAL148I, VAL41J, VAL53J, VAL99I, VAL99J