3SQ6

crystal structures of the ligand binding domain of a pentameric alpha7 nicotinic receptor chimera with its agonist epibatidine

• Total interactions analyzed: 45
• Total true interactions: 17
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 135
  • Norm. En. per Res.: -2.9807
• 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	-60.8065	41.8048	-326.17	-345.1717	137	29	3	13769	2	35	36
A-E	-64.5603	43.4745	-332.63	-353.7158	140	33	4	14093	2	35	35
A-H	0.0	-2.9517	-0.2017	-3.1534	8	0	0	72	0	3	6
A-I	0.0	0.0	-13.8213	-13.8213	18	0	0	996	0	4	6
B-C	-44.9998	36.8006	-315.826	-324.0252	135	25	3	13277	2	30	30
C-D	-51.7624	-9.6227	-341.009	-402.394	135	19	3	13714	5	34	31
D-E	-37.9088	32.9799	-298.747	-303.6759	131	24	3	12600	2	29	30
D-G	0.0	0.0	-0.1853	-0.1853	5	0	0	52	0	5	6
D-H	-2.4438	0.0	-7.4558	-9.8996	10	0	0	385	0	1	1
E-G	0.0	0.0	1.3076	1.3076	11	3	0	644	0	2	2
E-H	-27.279	-4.1165	-7.1701	-38.5656	39	38	0	3549	4	16	17
E-I	0.0	-2.5056	-0.2348	-2.7404	9	0	0	71	0	3	8
F-G	-50.4272	32.5093	-287.197	-305.115	135	15	3	12484	2	29	30
F-J	-60.975	32.5506	-300.594	-329.0184	132	20	3	12665	2	29	30
G-H	-57.0595	36.0463	-340.032	-361.0451	136	18	3	13724	2	30	30
H-I	-62.9225	43.5015	-314.176	-333.597	135	31	3	13787	2	35	36
I-J	-47.512	31.9244	-300.216	-315.8036	131	26	3	12667	2	29	31

Interface residues

• A-B: ALA105B, ALA89A, ALA90A, ALA93A, ARG120B, ARG122A, ARG122B, ARG150A, ARG169B, ARG23A, ARG25A, ARG4B, ASN13A, ASN15A, ASN45A, ASN92A, ASP126A, ASP160B, ASP17A, ASP24A, ASP40B, ASP42A, ASP42B, ASP49B, ASP87A, CYS125A, CYS138A, CYS186A, CYS187A, GLN103B, GLN114B, GLN121A, GLN22A, GLN37B, GLN3B, GLN46A, GLN55B, GLN75B, GLU151A, GLU158B, GLU185A, GLU189A, GLU1B, GLU43A, GLU43B, GLU98B, GLY143A, GLY163B, GLY72B, HIS112B, HIS147A, HIS148A, HIS61A, ILE119B, ILE161B, ILE165B, ILE19A, ILE38B, ILE80B, ILE94A, LEU100B, LEU104B, LEU106B, LEU116B, LEU36B, LEU54B, LEU6B, LEU88A, LYS12A, LYS139A, LYS141A, LYS188A, LYS202B, LYS203B, LYS44A, LYS5B, LYS74B, LYS8B, LYS96A, LYS96B, MET39B, PHE123A, PHE170B, PHE2B, PRO102B, PRO117B, PRO166B, PRO16A, PRO20A, PRO26A, PRO71B, PRO79B, PRO86A, PRO97A, PRO97B, SER118B, SER124A, SER128A, SER144A, SER162B, SER168B, SER34B, SER57B, SER77B, SER81B, SER82B, SER95A, THR101B, THR137A, THR146A, THR21A, TRP145A, TRP53B, TRP84A, TYR115B, TYR14A, TYR167B, TYR184A, TYR191A, TYR62A, TYR7B, TYR91A, VAL107B, VAL11B, VAL127A, VAL18A, VAL27A, VAL41B, VAL47A, VAL48A, VAL50B, VAL51B, VAL73B, VAL76B, VAL78B, VAL85A, VAL99B
• A-E: ALA105A, ALA89E, ALA90E, ALA93E, ARG120A, ARG122A, ARG122E, ARG150E, ARG169A, ARG23E, ARG25E, ARG4A, ASN13E, ASN15E, ASN45E, ASN92E, ASP126E, ASP160A, ASP17E, ASP24E, ASP40A, ASP42A, ASP42E, ASP49A, ASP87E, CB5.46766-27.64908, CB7.7990757.91356, CB8.0430125.44525, CB9.56950-11.91620, CYS125E, CYS138E, CYS186E, CYS187E, GLN103A, GLN114A, GLN121E, GLN22E, GLN37A, GLN3A, GLN46E, GLN55A, GLN75A, GLU151E, GLU158A, GLU185E, GLU189E, GLU1A, GLU1A5, GLU43A, GLU43E, GLU98A, GLY143E, GLY163A, GLY72A, HIS147E, HIS148E, HIS61E, ILE119A, ILE161A, ILE165A, ILE19E, ILE38A, ILE80A, ILE94E, LEU100A, LEU104A, LEU106A, LEU116A, LEU36A, LEU54A, LEU6A, LEU88E, LYS12E, LYS139E, LYS141E, LYS188E, LYS202A, LYS203A, LYS44E, LYS5A, LYS74A, LYS8A, LYS96A, LYS96E, MET39A, PHE123E, PHE170A, PHE2A, PHE52A, PRO102A, PRO117A, PRO166A, PRO16E, PRO20E, PRO26E, PRO71A, PRO79A, PRO86E, PRO97A, PRO97E, SER118A, SER124E, SER128E, SER144E, SER162A, SER168A, SER34A, SER77A, SER81A, SER82A, SER95E, THR101A, THR146E, THR21E, TRP145E, TRP53A, TRP84E, TYR115A, TYR14E, TYR167A, TYR184E, TYR191E, TYR62E, TYR7A, TYR91E, VAL107A, VAL11A, VAL127E, VAL18E, VAL27E, VAL41A, VAL47E, VAL48E, VAL50A, VAL51A, VAL73A, VAL76A, VAL78A, VAL85E, VAL99A
• A-H: ARG23H, ASN13H, GLU69A, GLU9A, HIS61H, LYS5A, PHE2A, TYR70A
• A-I: GLN3A, GLN3I, GLU69A, GLU69I, GLY72A, GLY72I, LYS5A, LYS5I, PHE2A, PHE2I, PRO71A, PRO71I, SER68A, SER68I, TYR70A, TYR70I, VAL67A, VAL67I
• B-C: ALA105C, ALA89B, ALA90B, ALA93B, ARG120C, ARG122B, ARG122C, ARG150B, ARG169C, ARG23B, ARG25B, ARG4C, ASN13B, ASN15B, ASN45B, ASN92B, ASP126B, ASP160C, ASP17B, ASP24B, ASP40C, ASP42B, ASP42C, ASP49C, ASP87B, CYS125B, CYS138B, CYS186B, CYS187B, GLN103C, GLN114C, GLN121B, GLN22B, GLN37C, GLN3C, GLN46B, GLN55C, GLN75C, GLU151B, GLU158C, GLU185B, GLU189B, GLU43B, GLU43C, GLU98C, GLY143B, GLY163C, GLY72C, HIS147B, HIS148B, HIS61B, ILE119C, ILE161C, ILE165C, ILE19B, ILE38C, ILE80C, ILE94B, LEU100C, LEU104C, LEU106C, LEU116C, LEU36C, LEU54C, LEU6C, LEU88B, LYS12B, LYS139B, LYS141B, LYS188B, LYS202C, LYS203C, LYS44B, LYS5C, LYS74C, LYS8C, LYS96B, LYS96C, MET39C, PHE123B, PHE170C, PHE2C, PHE52C, PRO102C, PRO117C, PRO166C, PRO16B, PRO20B, PRO26B, PRO71C, PRO79C, PRO86B, PRO97B, PRO97C, SER118C, SER124B, SER128B, SER144B, SER162C, SER168C, SER34C, SER77C, SER81C, SER82C, SER95B, THR101C, THR137B, THR146B, THR21B, TRP145B, TRP53C, TRP84B, TYR115C, TYR14B, TYR167C, TYR184B, TYR191B, TYR62B, TYR7C, TYR91B, VAL107C, VAL11C, VAL127B, VAL18B, VAL27B, VAL41C, VAL47B, VAL48B, VAL50C, VAL51C, VAL73C, VAL76C, VAL78C, VAL85B, VAL99C
• C-D: ALA105D, ALA89C, ALA90C, ALA93C, ARG120D, ARG122C, ARG150C, ARG169D, ARG23C, ARG25C, ARG4D, ASN13C, ASN15C, ASN45C, ASN92C, ASP126C, ASP160D, ASP17C, ASP24C, ASP40D, ASP42C, ASP42D, ASP49D, ASP60C, ASP87C, CYS125C, CYS138C, CYS186C, CYS187C, GLN103D, GLN114D, GLN121C, GLN22C, GLN37D, GLN3D, GLN46C, GLN55D, GLN75D, GLU151C, GLU158D, GLU185C, GLU189C, GLU1D, GLU43C, GLU43D, GLU98D, GLY143C, GLY163D, GLY72D, HIS112D, HIS147C, HIS148C, HIS61C, ILE119D, ILE161D, ILE165D, ILE19C, ILE38D, ILE80D, ILE94C, LEU100D, LEU104D, LEU106D, LEU116D, LEU36D, LEU54D, LEU6D, LEU88C, LYS12C, LYS139C, LYS141C, LYS188C, LYS202D, LYS203D, LYS44C, LYS5D, LYS74D, LYS8D, LYS96C, LYS96D, MET39D, PHE123C, PHE170D, PHE2D, PHE52D, PRO102D, PRO117D, PRO166D, PRO16C, PRO20C, PRO71D, PRO79D, PRO86C, PRO97C, PRO97D, SER118D, SER124C, SER128C, SER144C, SER162D, SER168D, SER34D, SER57D, SER77D, SER82D, SER95C, THR101D, THR146C, THR21C, TRP145C, TRP53D, TRP84C, TYR115D, TYR14C, TYR167D, TYR184C, TYR191C, TYR62C, TYR7D, TYR91C, VAL107D, VAL11D, VAL127C, VAL18C, VAL27C, VAL41D, VAL47C, VAL48C, VAL50D, VAL51D, VAL73D, VAL76D, VAL78D, VAL85C, VAL99D
• D-E: ALA105E, ALA89D, ALA90D, ALA93D, ARG120E, ARG122D, ARG122E, ARG150D, ARG169E, ARG23D, ARG4E, ASN13D, ASN15D, ASN45D, ASN92D, ASP126D, ASP160E, ASP17D, ASP24D, ASP40E, ASP42D, ASP42E, ASP49E, ASP87D, CYS125D, CYS138D, CYS186D, CYS187D, GLN103E, GLN114E, GLN121D, GLN22D, GLN37E, GLN3E, GLN46D, GLN55E, GLN75E, GLU151D, GLU158E, GLU185D, GLU189D, GLU43D, GLU43E, GLU98E, GLY143D, GLY163E, GLY72E, HIS147D, HIS148D, HIS61D, ILE119E, ILE161E, ILE165E, ILE19D, ILE38E, ILE80E, ILE94D, LEU100E, LEU104E, LEU106E, LEU116E, LEU36E, LEU54E, LEU6E, LEU88D, LYS12D, LYS139D, LYS141D, LYS188D, LYS202E, LYS203E, LYS44D, LYS5E, LYS74E, LYS8E, LYS96D, LYS96E, MET39E, PHE123D, PHE170E, PHE52E, PRO102E, PRO117E, PRO166E, PRO16D, PRO20D, PRO71E, PRO79E, PRO86D, PRO97D, PRO97E, SER118E, SER124D, SER128D, SER144D, SER162E, SER168E, SER34E, SER77E, SER81E, SER82E, SER95D, THR101E, THR146D, THR21D, TRP145D, TRP53E, TRP84D, TYR115E, TYR14D, TYR167E, TYR184D, TYR191D, TYR62D, TYR7E, TYR91D, VAL107E, VAL11E, VAL127D, VAL18D, VAL27D, VAL41E, VAL47D, VAL48D, VAL50E, VAL51E, VAL73E, VAL76E, VAL78E, VAL85D, VAL99E
• D-G: ARG23D, ARG23G, ASN13D, ASN13G, LYS12D
• D-H: ASN13D, GLN3H, GLU69H, GLY72H, LYS12D, LYS5H, PHE2H, PRO71H, SER68H, TYR70H
• E-G: ASN13G, GLN3E, GLU69E, GLY72E, LYS12G, LYS5E, PRO71E, SER68E, TYR70E, VAL67E, VAL73E
• E-H: ARG4E, ARG4H, ASN13E, ASN13H, ASN66E, ASN66H, GLN3E, GLN3H, GLN64E, GLN64H, GLU69E, GLU69H, GLU9E, GLU9H, LEU10E, LEU10H, LEU63E, LEU6E, LEU6H, LYS12E, LYS12H, LYS5E, LYS5H, LYS8E, LYS8H, PRO71E, PRO71H, SER68E, SER68H, TRP65E, TRP65H, TYR62E, TYR62H, TYR70E, TYR70H, TYR7E, TYR7H, VAL11E, VAL11H
• E-I: ARG23E, ARG25E, GLN22E, GLU69I, GLU9I, HIS61E, LYS12I, LYS5I, TYR70I
• F-G: ALA105G, ALA89F, ALA90F, ALA93F, ARG120G, ARG122F, ARG122G, ARG150F, ARG169G, ARG23F, ARG25F, ARG4G, ASN13F, ASN15F, ASN45F, ASN92F, ASP126F, ASP160G, ASP17F, ASP24F, ASP40G, ASP42F, ASP42G, ASP49G, ASP87F, CYS125F, CYS138F, CYS186F, CYS187F, GLN103G, GLN114G, GLN121F, GLN22F, GLN37G, GLN3G, GLN46F, GLN55G, GLN75G, GLU151F, GLU158G, GLU185F, GLU189F, GLU43F, GLU43G, GLU98G, GLY143F, GLY163G, GLY72G, HIS112G, HIS147F, HIS148F, HIS61F, ILE119G, ILE161G, ILE165G, ILE19F, ILE38G, ILE80G, ILE94F, LEU100G, LEU104G, LEU106G, LEU116G, LEU36G, LEU54G, LEU6G, LEU88F, LYS12F, LYS139F, LYS141F, LYS188F, LYS202G, LYS203G, LYS44F, LYS5G, LYS74G, LYS8G, LYS96F, LYS96G, MET39G, PHE123F, PHE170G, PHE52G, PRO102G, PRO117G, PRO166G, PRO16F, PRO20F, PRO71G, PRO79G, PRO86F, PRO97F, PRO97G, SER118G, SER124F, SER128F, SER144F, SER162G, SER168G, SER34G, SER57G, SER77G, SER81G, SER82G, SER95F, THR101G, THR137F, THR146F, THR21F, TRP145F, TRP53G, TRP84F, TYR115G, TYR14F, TYR167G, TYR184F, TYR191F, TYR62F, TYR7G, TYR91F, VAL107G, VAL11G, VAL127F, VAL18F, VAL27F, VAL41G, VAL47F, VAL48F, VAL50G, VAL51G, VAL73G, VAL76G, VAL78G, VAL85F, VAL99G
• F-J: ALA105F, ALA89J, ALA90J, ALA93J, ARG120F, ARG122F, ARG122J, ARG150J, ARG169F, ARG23J, ARG4F, ASN13J, ASN15J, ASN45J, ASN92J, ASP126J, ASP160F, ASP17J, ASP24J, ASP40F, ASP42F, ASP42J, ASP49F, ASP87J, CYS125J, CYS138J, CYS186J, CYS187J, GLN103F, GLN114F, GLN121J, GLN22J, GLN37F, GLN3F, GLN46J, GLN55F, GLN75F, GLU151J, GLU158F, GLU185J, GLU189J, GLU43F, GLU43J, GLU98F, GLY143J, GLY163F, GLY72F, HIS147J, HIS148J, HIS61J, ILE119F, ILE161F, ILE165F, ILE19J, ILE38F, ILE80F, ILE94J, LEU100F, LEU104F, LEU106F, LEU116F, LEU36F, LEU54F, LEU6F, LEU88J, LYS12J, LYS139J, LYS141J, LYS188J, LYS202F, LYS203F, LYS44J, LYS5F, LYS74F, LYS8F, LYS96F, LYS96J, MET39F, PHE123J, PHE170F, PHE52F, PRO102F, PRO117F, PRO166F, PRO16J, PRO20J, PRO71F, PRO79F, PRO86J, PRO97F, PRO97J, SER118F, SER124J, SER128J, SER144J, SER162F, SER168F, SER34F, SER77F, SER81F, SER82F, SER95J, THR101F, THR146J, THR21J, TRP145J, TRP53F, TRP84J, TYR115F, TYR14J, TYR167F, TYR184J, TYR191J, TYR62J, TYR70F, TYR7F, TYR91J, VAL107F, VAL11F, VAL127J, VAL18J, VAL27J, VAL41F, VAL47J, VAL48J, VAL50F, VAL51F, VAL73F, VAL76F, VAL78F, VAL85J, VAL99F
• G-H: ALA105H, ALA89G, ALA90G, ALA93G, ARG120H, ARG122G, ARG122H, ARG150G, ARG169H, ARG23G, ARG25G, ARG4H, ASN13G, ASN15G, ASN45G, ASN92G, ASP126G, ASP160H, ASP17G, ASP24G, ASP40H, ASP42G, ASP42H, ASP49H, ASP87G, CYS125G, CYS138G, CYS186G, CYS187G, GLN103H, GLN114H, GLN121G, GLN22G, GLN37H, GLN3H, GLN46G, GLN55H, GLN75H, GLU151G, GLU158H, GLU185G, GLU189G, GLU43G, GLU43H, GLU98H, GLY143G, GLY163H, GLY72H, HIS147G, HIS148G, HIS61G, ILE119H, ILE161H, ILE165H, ILE19G, ILE38H, ILE80H, ILE94G, LEU100H, LEU104H, LEU106H, LEU116H, LEU36H, LEU54H, LEU6H, LEU88G, LYS12G, LYS139G, LYS141G, LYS188G, LYS202H, LYS203H, LYS44G, LYS5H, LYS74H, LYS8H, LYS96G, LYS96H, MET39H, PHE123G, PHE170H, PHE2H, PHE52H, PRO102H, PRO117H, PRO166H, PRO16G, PRO20G, PRO26G, PRO71H, PRO79H, PRO86G, PRO97G, PRO97H, SER118H, SER124G, SER128G, SER144G, SER162H, SER168H, SER34H, SER57H, SER77H, SER81H, SER82H, SER95G, THR101H, THR137G, THR146G, THR21G, TRP145G, TRP53H, TRP84G, TYR115H, TYR14G, TYR167H, TYR184G, TYR191G, TYR62G, TYR7H, TYR91G, VAL107H, VAL11H, VAL127G, VAL18G, VAL27G, VAL41H, VAL47G, VAL48G, VAL50H, VAL51H, VAL73H, VAL76H, VAL78H, VAL85G, VAL99H
• H-I: ALA105I, ALA89H, ALA90H, ALA93H, ARG120I, ARG122H, ARG150H, ARG169I, ARG23H, ARG25H, ARG4I, ASN13H, ASN15H, ASN45H, ASN92H, ASP126H, ASP160I, ASP17H, ASP24H, ASP40I, ASP42H, ASP42I, ASP49I, ASP87H, CYS125H, CYS138H, CYS186H, CYS187H, GLN103I, GLN114I, GLN121H, GLN22H, GLN37I, GLN3I, GLN46H, GLN55I, GLN75I, GLU151H, GLU158I, GLU185H, GLU189H, GLU1I, GLU43H, GLU43I, GLU98I, GLY143H, GLY163I, GLY72I, HIS112I, HIS147H, HIS148H, HIS61H, ILE119I, ILE161I, ILE165I, ILE19H, ILE38I, ILE80I, ILE94H, LEU100I, LEU104I, LEU106I, LEU116I, LEU36I, LEU54I, LEU6I, LEU88H, LYS12H, LYS139H, LYS141H, LYS188H, LYS202I, LYS203I, LYS44H, LYS5I, LYS74I, LYS8I, LYS96H, LYS96I, MET39I, PHE123H, PHE170I, PHE2I, PRO102I, PRO117I, PRO166I, PRO16H, PRO20H, PRO26H, PRO71I, PRO79I, PRO86H, PRO97H, PRO97I, SER118I, SER124H, SER128H, SER144H, SER162I, SER168I, SER34I, SER57I, SER77I, SER82I, SER95H, THR101I, THR137H, THR146H, THR21H, TRP145H, TRP53I, TRP84H, TYR115I, TYR14H, TYR167I, TYR184H, TYR191H, TYR62H, TYR7I, TYR91H, VAL107I, VAL11I, VAL127H, VAL18H, VAL27H, VAL41I, VAL47H, VAL48H, VAL50I, VAL51I, VAL73I, VAL76I, VAL78I, VAL85H, VAL99I
• I-J: ALA105J, ALA89I, ALA90I, ALA93I, ARG120J, ARG122I, ARG122J, ARG150I, ARG169J, ARG23I, ARG4J, ASN13I, ASN15I, ASN45I, ASN92I, ASP126I, ASP160J, ASP17I, ASP24I, ASP40J, ASP42I, ASP42J, ASP49J, ASP87I, CYS125I, CYS138I, CYS186I, CYS187I, GLN103J, GLN114J, GLN121I, GLN22I, GLN37J, GLN3J, GLN46I, GLN55J, GLN75J, GLU151I, GLU158J, GLU185I, GLU189I, GLU43I, GLU43J, GLU98J, GLY143I, GLY163J, GLY72J, HIS147I, HIS148I, HIS61I, ILE119J, ILE161J, ILE165J, ILE19I, ILE38J, ILE80J, ILE94I, LEU100J, LEU104J, LEU106J, LEU116J, LEU36J, LEU54J, LEU6J, LEU88I, LYS12I, LYS139I, LYS141I, LYS188I, LYS202J, LYS203J, LYS44I, LYS5J, LYS74J, LYS8J, LYS96I, LYS96J, MET39J, PHE123I, PHE170J, PRO102J, PRO117J, PRO166J, PRO16I, PRO20I, PRO71J, PRO79J, PRO86I, PRO97I, PRO97J, SER118J, SER124I, SER128I, SER144I, SER162J, SER168J, SER34J, SER77J, SER81J, SER82J, SER95I, THR101J, THR146I, THR21I, TRP145I, TRP53J, TRP84I, TYR115J, TYR14I, TYR167J, TYR184I, TYR191I, TYR62I, TYR70J, TYR7J, TYR91I, VAL107J, VAL11J, VAL127I, VAL18I, VAL27I, VAL41J, VAL47I, VAL48I, VAL50J, VAL51J, VAL73J, VAL76J, VAL78J, VAL85I, VAL99J