3SH1

ac-achbp ligand binding domain mutated to human alpha-7 nachr

• Total interactions analyzed: 45
• Total true interactions: 20
• Strongest Interaction:
  • Chains: F-G
  • Int. Res.: 130
  • Norm. En. per Res.: -3.0768
• 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	-48.705	-35.4647	-288.502	-372.6718	134	22	0	12553	3	33	32
A-E	-19.7033	-57.7179	-296.774	-374.1952	127	7	0	12367	6	37	30
A-G	0.0	1.2091	-5.262	-4.0528	12	6	0	464	6	10	14
A-H	-3.9611	41.2658	-29.12	8.1847	23	4	0	1136	1	6	14
B-C	-50.8861	-40.8143	-295.48	-387.1804	129	18	0	12504	2	35	32
B-F	-2.8404	-6.4933	-13.5195	-22.8532	15	5	0	483	6	15	16
B-G	-10.0105	30.7463	-29.8414	-9.1056	25	12	0	1521	4	6	14
C-D	-32.348	-56.8498	-278.04	-367.2378	128	17	0	12548	5	35	31
C-F	-4.4001	28.6986	-30.12	-5.8215	23	14	0	1367	3	6	14
C-J	0.0	2.413	-18.4426	-16.0296	13	3	0	440	4	14	15
D-E	-51.0994	-28.7496	-302.456	-382.305	127	15	0	12757	5	33	31
D-I	0.0	1.3993	27.0625	28.4618	12	11	0	428	6	13	14
D-J	0.0	48.8489	35.6734	84.5223	21	15	0	970	0	7	14
E-H	-4.5969	-12.6751	-13.959	-31.231	12	4	0	480	5	13	15
E-I	-9.2201	10.1517	-23.5386	-22.607	28	26	0	1443	4	6	14
F-G	-43.6506	-38.5714	-317.761	-399.983	130	20	0	12872	4	34	31
F-J	-27.3659	-21.5474	-299.244	-348.1573	129	7	0	12494	5	35	30
G-H	-44.5874	-19.8775	-295.928	-360.3929	133	28	0	13048	2	35	33
H-I	-33.6607	-53.7358	-288.131	-375.5275	126	19	0	12547	3	36	31
I-J	-38.1998	-49.7338	-291.276	-379.2096	127	18	0	12498	5	34	30

Interface residues

• A-B: ALA107A, ALA120A, ALA141B, ALA170A, ALA43A, ALA4A, ALA82A, ALA92B, ARG122A, ARG207A, ARG79A, ARG8A, ARG97B, ASN106A, ASN48B, ASN5A, ASN63B, ASN74A, ASP-2A, ASP-4A, ASP-5A, ASP-5A5, ASP128B, ASP26B, ASP27B, ASP39A, ASP44B, ASP51A, ASP77A, ASP89B, CB8.9390822.88558, CB9.848765.92675, CYS127B, CYS140B, GLN100A, GLN100B, GLN105A, GLN116A, GLN121A, GLN3A, GLU153B, GLU193B, GLU49B, GLU56A, GLY145B, GLY150B, GLY151B, GLY22B, GLY73A, HIS1A, ILE154B, ILE40A, ILE75A, ILE90B, LEU0A, LEU102A, LEU108A, LEU118A, LEU123B, LEU29B, LEU37A, LEU38A, LEU52A, LEU62B, LEU6A, LYS-1A, LYS10A, LYS173A, LYS25B, LYS42A, LYS42B, LYS61B, MET126B, MET19B, MET7A, PHE125B, PHE78A, PRO104A, PRO119A, PRO129B, PRO18B, PRO21B, PRO23B, PRO28B, PRO69A, PRO88B, PRO98B, SER103A, SER11A, SER124B, SER146B, SER148B, SER166A, SER167A, SER171A, SER172A, SER17B, SER2A, SER36A, SER45B, SER46B, SER64B, SER81A, SER94B, SER95B, THR130B, THR139B, THR24B, THR47B, THR76A, THR80A, THR87B, THR91B, THR96B, TRP147B, TRP152B, TRP55A, TRP86B, TYR117A, TYR149B, TYR168A, TYR169A, TYR174A, TYR188B, TYR195B, TYR20B, TYR54A, TYR93B, VAL101A, VAL41A, VAL50B, VAL53A, VAL99A, VAL99B
• A-E: ALA107E, ALA120E, ALA141A, ALA170E, ALA43E, ALA4E, ALA92A, ARG122E, ARG207E, ARG79E, ARG8E, ARG97A, ARG97E, ASN106E, ASN48A, ASN5E, ASN63A, ASN74E, ASP-2E, ASP-4E, ASP-5E, ASP128A, ASP26A, ASP27A, ASP39E, ASP44A, ASP51E, ASP77E, ASP89A, CYS127A, CYS140A, GLN100E, GLN105E, GLN116E, GLN121E, GLN3E, GLU153A, GLU193A, GLU49A, GLU56E, GLY145A, GLY150A, GLY151A, GLY22A, GLY73E, HIS1E, ILE154A, ILE40E, ILE75E, ILE90A, LEU0E, LEU102E, LEU108E, LEU118E, LEU123A, LEU29A, LEU37E, LEU38E, LEU52E, LEU62A, LEU6E, LYS-1E, LYS10E, LYS173E, LYS25A, LYS42E, MET126A, MET19A, MET7E, PHE125A, PHE78E, PRO104E, PRO119E, PRO129A, PRO18A, PRO21A, PRO23A, PRO28A, PRO88A, PRO98A, SER103E, SER124A, SER124E, SER146A, SER148A, SER166E, SER167E, SER171E, SER172E, SER17A, SER2E, SER36E, SER45A, SER46A, SER64A, SER81E, SER94A, SER95A, THR130A, THR139A, THR24A, THR47A, THR76E, THR80E, THR87A, THR91A, THR96A, TRP147A, TRP152A, TRP55E, TRP86A, TYR117E, TYR149A, TYR168E, TYR169E, TYR174E, TYR188A, TYR195A, TYR20A, TYR54E, TYR93A, VAL101E, VAL41E, VAL50A, VAL53E, VAL99A, VAL99E
• A-G: ALA4G, ARG8G, ASP-2A, ASP-2G, ASP-3A, ASP-3G, ASP-4A, ASP-4G, HIS1A, HIS1G, LEU0A, LEU0G
• A-H: ARG16A, ARG16H, ARG8A, ARG8H, ASN15A, ASN5H, ASP12A, ASP12H, ASP68A, ASP68H, GLU71A, GLU71H, LEU13A, LEU9A, LEU9H, LYS10A, PHE14A, SER11A, SER11H, SER17A, SER17H, TYR72A, TYR72H
• B-C: ALA107B, ALA120B, ALA141C, ALA170B, ALA43B, ALA4B, ALA92C, ARG122B, ARG207B, ARG208B, ARG79B, ARG8B, ARG97B, ARG97C, ASN106B, ASN48C, ASN5B, ASN63C, ASN74B, ASP-2B, ASP-4B, ASP-5B, ASP128C, ASP26C, ASP27C, ASP39B, ASP44C, ASP51B, ASP77B, ASP89C, CYS127C, CYS140C, CYS190C, GLN100B, GLN105B, GLN116B, GLN121B, GLN3B, GLN57B, GLU153C, GLU193C, GLU49C, GLU56B, GLY145C, GLY150C, GLY151C, GLY22C, GLY73B, HIS1B, ILE154C, ILE40B, ILE75B, ILE90C, LEU0B, LEU102B, LEU108B, LEU118B, LEU123C, LEU29C, LEU38B, LEU52B, LEU62C, LEU6B, LYS-1B, LYS10B, LYS173B, LYS25C, LYS42B, MET126C, MET19C, MET7B, PHE125C, PHE78B, PRO104B, PRO119B, PRO129C, PRO18C, PRO21C, PRO23C, PRO28C, PRO69B, PRO88C, PRO98C, SER103B, SER124B, SER124C, SER146C, SER148C, SER166B, SER167B, SER171B, SER172B, SER17C, SER2B, SER45C, SER46C, SER64C, SER94C, SER95C, THR130C, THR139C, THR24C, THR47C, THR76B, THR80B, THR87C, THR91C, THR96C, TRP147C, TRP152C, TRP55B, TRP67B, TRP86C, TYR117B, TYR149C, TYR168B, TYR169B, TYR174B, TYR188C, TYR195C, TYR20C, TYR54B, TYR93C, VAL101B, VAL41B, VAL50C, VAL53B, VAL99B, VAL99C
• B-F: ARG8B, ARG8F, ASN5B, ASP-2B, ASP-2F, ASP-3B, ASP-3F, ASP-4B, ASP-4F, HIS1B, HIS1F, LEU0B, LEU0F, LYS-6B, LYS-6F
• B-G: ARG16B, ARG16G, ARG8B, ARG8G, ASN15B, ASN15G, ASP12B, ASP12G, ASP68B, ASP68G, GLU71B, GLU71G, LEU13B, LEU13G, LEU9B, LEU9G, LYS10B, MET7B, MET7G, SER11B, SER11G, SER17B, SER17G, TYR72B, TYR72G
• C-D: ALA107C, ALA120C, ALA141D, ALA170C, ALA43C, ALA4C, ALA92D, ARG122C, ARG186D, ARG207C, ARG79C, ARG8C, ARG97D, ASN106C, ASN48D, ASN5C, ASN63D, ASN74C, ASP-2C, ASP-4C, ASP-5C, ASP128D, ASP26D, ASP27D, ASP39C, ASP44D, ASP51C, ASP77C, ASP89D, CYS127D, CYS140D, GLN100C, GLN100D, GLN105C, GLN116C, GLN121C, GLN3C, GLU153D, GLU193D, GLU49D, GLU56C, GLY145D, GLY150D, GLY151D, GLY22D, GLY73C, HIS1C, ILE154D, ILE40C, ILE75C, ILE90D, LEU0C, LEU102C, LEU108C, LEU118C, LEU123D, LEU29D, LEU37C, LEU38C, LEU52C, LEU62D, LEU6C, LYS-1C, LYS10C, LYS173C, LYS25D, LYS42C, MET126D, MET19D, MET7C, PHE125D, PHE78C, PRO104C, PRO119C, PRO129D, PRO18D, PRO21D, PRO23D, PRO28D, PRO69C, PRO88D, PRO98D, SER103C, SER124D, SER146D, SER148D, SER166C, SER167C, SER171C, SER172C, SER17D, SER2C, SER36C, SER45D, SER46D, SER64D, SER81C, SER94D, SER95D, THR130D, THR139D, THR24D, THR47D, THR76C, THR80C, THR87D, THR91D, THR96D, TRP147D, TRP152D, TRP55C, TRP86D, TYR117C, TYR149D, TYR168C, TYR169C, TYR174C, TYR188D, TYR195D, TYR20D, TYR54C, TYR93D, VAL101C, VAL41C, VAL50D, VAL53C, VAL99C, VAL99D
• C-F: ARG16C, ARG16F, ARG8C, ARG8F, ASN15C, ASP12C, ASP12F, ASP68C, ASP68F, GLU71C, GLU71F, LEU13C, LEU9C, LEU9F, LYS10C, MET7C, PHE14C, SER11C, SER11F, SER17C, SER17F, TYR72C, TYR72F
• C-J: ARG8C, ASP-2C, ASP-2J, ASP-3C, ASP-3J, ASP-4C, ASP-4J, HIS1C, HIS1J, LEU0C, LEU0J, LYS-6C, LYS-6J
• D-E: ALA107D, ALA120D, ALA141E, ALA170D, ALA43D, ALA4D, ALA92E, ARG122D, ARG186E, ARG207D, ARG79D, ARG8D, ARG97E, ASN106D, ASN48E, ASN5D, ASN63E, ASN74D, ASP-2D, ASP-4D, ASP-5D, ASP128E, ASP26E, ASP27E, ASP39D, ASP44E, ASP51D, ASP77D, ASP89E, CYS127E, CYS140E, GLN100D, GLN105D, GLN116D, GLN121D, GLN3D, GLU153E, GLU193E, GLU49E, GLU56D, GLY145E, GLY150E, GLY151E, GLY22E, GLY73D, HIS1D, ILE154E, ILE40D, ILE75D, ILE90E, LEU0D, LEU102D, LEU108D, LEU118D, LEU123E, LEU29E, LEU37D, LEU38D, LEU52D, LEU62E, LEU6D, LYS-1D, LYS10D, LYS173D, LYS25E, LYS42D, MET126E, MET19E, MET7D, PHE125E, PHE78D, PRO104D, PRO119D, PRO129E, PRO18E, PRO21E, PRO23E, PRO28E, PRO69D, PRO88E, PRO98E, SER103D, SER124E, SER146E, SER148E, SER166D, SER167D, SER171D, SER172D, SER17E, SER2D, SER36D, SER45E, SER46E, SER64E, SER81D, SER94E, SER95E, THR130E, THR139E, THR24E, THR47E, THR76D, THR80D, THR87E, THR91E, THR96E, TRP147E, TRP152E, TRP55D, TRP86E, TYR117D, TYR149E, TYR168D, TYR169D, TYR174D, TYR188E, TYR195E, TYR20E, TYR54D, TYR93E, VAL101D, VAL41D, VAL50E, VAL53D, VAL99D, VAL99E
• D-I: ARG8D, ASP-2D, ASP-2I, ASP-3D, ASP-3I, ASP-4D, ASP-4I, HIS1D, HIS1I, LEU0D, LEU0I, LYS-6D
• D-J: ARG16D, ARG16J, ARG8D, ARG8J, ASN15D, ASN15J, ASP12D, ASP12J, ASP68D, ASP68J, GLU71D, GLU71J, LEU13D, PRO18D, PRO18J, SER11D, SER11J, SER17D, SER17J, TYR72D, TYR72J
• E-H: ALA4E, ARG8H, ASP-2E, ASP-2H, ASP-3E, ASP-3H, ASP-4H, HIS1E, HIS1H, LEU0E, LEU0H, LYS-6E
• E-I: ARG16E, ARG16I, ARG8E, ARG8I, ASN15E, ASN15I, ASP12E, ASP12I, ASP68E, ASP68I, GLU71E, GLU71I, LEU13E, LEU13I, LEU9E, LEU9I, LYS10E, LYS10I, MET7E, MET7I, PHE14E, PHE14I, SER11E, SER11I, SER17E, SER17I, TYR72E, TYR72I
• F-G: ALA107F, ALA120F, ALA141G, ALA170F, ALA43F, ALA4F, ALA92G, ARG122F, ARG186G, ARG207F, ARG79F, ARG8F, ARG97G, ASN106F, ASN48G, ASN5F, ASN63G, ASN74F, ASP-2F, ASP-4F, ASP-5F, ASP128G, ASP26G, ASP27G, ASP39F, ASP44G, ASP51F, ASP77F, ASP89G, CYS127G, CYS140G, GLN100F, GLN100G, GLN105F, GLN116F, GLN121F, GLN3F, GLU153G, GLU193G, GLU49G, GLU56F, GLY145G, GLY150G, GLY151G, GLY22G, GLY73F, HIS1F, ILE154G, ILE40F, ILE75F, ILE90G, LEU0F, LEU102F, LEU108F, LEU118F, LEU123G, LEU29G, LEU37F, LEU38F, LEU52F, LEU62G, LEU6F, LYS-1F, LYS10F, LYS143G, LYS173F, LYS25G, LYS42F, LYS61G, MET126G, MET19G, MET7F, PHE125G, PHE78F, PRO104F, PRO119F, PRO129G, PRO18G, PRO21G, PRO23G, PRO28G, PRO69F, PRO88G, PRO98G, SER103F, SER124G, SER146G, SER148G, SER166F, SER167F, SER171F, SER172F, SER17G, SER2F, SER36F, SER45G, SER46G, SER64G, SER81F, SER94G, SER95G, THR130G, THR139G, THR24G, THR47G, THR76F, THR80F, THR87G, THR91G, THR96G, TRP147G, TRP152G, TRP55F, TRP86G, TYR117F, TYR149G, TYR168F, TYR169F, TYR174F, TYR188G, TYR195G, TYR20G, TYR54F, TYR93G, VAL101F, VAL41F, VAL50G, VAL53F, VAL99F, VAL99G
• F-J: ALA107J, ALA120J, ALA141F, ALA170J, ALA43J, ALA4J, ALA92F, ARG122J, ARG186F, ARG207J, ARG79J, ARG8J, ARG97F, ARG97J, ASN106J, ASN48F, ASN5J, ASN63F, ASN74J, ASP-2J, ASP-4J, ASP-5J, ASP128F, ASP26F, ASP27F, ASP39J, ASP44F, ASP51J, ASP77J, ASP89F, CYS127F, CYS140F, GLN100J, GLN105J, GLN116J, GLN121J, GLN3J, GLU153F, GLU193F, GLU49F, GLU56J, GLY145F, GLY150F, GLY151F, GLY22F, GLY73J, HIS1J, ILE154F, ILE40J, ILE75J, ILE90F, LEU0J, LEU102J, LEU108J, LEU118J, LEU123F, LEU123J, LEU29F, LEU37J, LEU38J, LEU52J, LEU62F, LEU6J, LYS-1J, LYS10J, LYS173J, LYS25F, LYS42J, MET126F, MET19F, MET7J, PHE125F, PHE78J, PRO104J, PRO119J, PRO129F, PRO18F, PRO21F, PRO23F, PRO28F, PRO88F, PRO98F, SER103J, SER124F, SER124J, SER146F, SER148F, SER166J, SER167J, SER171J, SER172J, SER17F, SER2J, SER36J, SER45F, SER46F, SER64F, SER81J, SER94F, SER95F, THR130F, THR139F, THR24F, THR47F, THR76J, THR80J, THR87F, THR91F, THR96F, TRP147F, TRP152F, TRP55J, TRP86F, TYR117J, TYR149F, TYR168J, TYR169J, TYR174J, TYR188F, TYR195F, TYR20F, TYR54J, TYR93F, VAL101J, VAL41J, VAL50F, VAL53J, VAL99F, VAL99J
• G-H: ALA107G, ALA120G, ALA141H, ALA170G, ALA43G, ALA4G, ALA92H, ARG122G, ARG186H, ARG207G, ARG79G, ARG8G, ARG97G, ARG97H, ASN106G, ASN48H, ASN5G, ASN63H, ASN74G, ASP-2G, ASP-4G, ASP-5G, ASP128H, ASP26H, ASP27H, ASP39G, ASP44G, ASP44H, ASP51G, ASP77G, ASP89H, CYS127H, CYS140H, GLN100G, GLN100H, GLN105G, GLN116G, GLN121G, GLN3G, GLN57G, GLU153H, GLU193H, GLU49H, GLU56G, GLY145H, GLY150H, GLY151H, GLY22H, GLY73G, HIS1G, ILE154H, ILE40G, ILE75G, ILE90H, LEU0G, LEU102G, LEU108G, LEU118G, LEU123G, LEU123H, LEU29H, LEU37G, LEU38G, LEU52G, LEU62H, LEU6G, LYS-1G, LYS10G, LYS173G, LYS25H, LYS42G, MET126H, MET19H, MET7G, PHE125H, PHE78G, PRO104G, PRO119G, PRO129H, PRO18H, PRO21H, PRO23H, PRO28H, PRO69G, PRO88H, PRO98H, SER103G, SER124G, SER124H, SER146H, SER148H, SER166G, SER167G, SER171G, SER172G, SER17H, SER2G, SER36G, SER45H, SER46H, SER64H, SER81G, SER94H, SER95H, THR130H, THR139H, THR24H, THR47H, THR76G, THR80G, THR87H, THR91H, THR96H, TRP147H, TRP152H, TRP55G, TRP86H, TYR117G, TYR149H, TYR168G, TYR169G, TYR174G, TYR188H, TYR195H, TYR20H, TYR54G, TYR93H, VAL101G, VAL41G, VAL50H, VAL53G, VAL99G, VAL99H
• H-I: ALA107H, ALA120H, ALA141I, ALA170H, ALA43H, ALA4H, ALA92I, ARG122H, ARG186I, ARG207H, ARG208H, ARG79H, ARG8H, ARG97I, ASN106H, ASN48I, ASN5H, ASN63I, ASN74H, ASP-2H, ASP-4H, ASP-5H, ASP128I, ASP26I, ASP27I, ASP39H, ASP44I, ASP51H, ASP77H, ASP89I, CYS127I, CYS140I, GLN100H, GLN100I, GLN105H, GLN116H, GLN121H, GLN3H, GLU153I, GLU193I, GLU49I, GLU56H, GLY145I, GLY150I, GLY151I, GLY22I, GLY73H, HIS1H, ILE154I, ILE40H, ILE75H, ILE90I, LEU0H, LEU102H, LEU108H, LEU118H, LEU123I, LEU29I, LEU38H, LEU52H, LEU62I, LEU6H, LYS-1H, LYS10H, LYS173H, LYS25I, LYS42H, MET126I, MET19I, MET7H, PHE125I, PHE78H, PRO104H, PRO119H, PRO129I, PRO18I, PRO21I, PRO23I, PRO28I, PRO69H, PRO88I, PRO98I, SER103H, SER124I, SER146I, SER148I, SER166H, SER167H, SER171H, SER172H, SER17I, SER2H, SER45I, SER46I, SER64I, SER94I, SER95I, THR130I, THR139I, THR24I, THR47I, THR76H, THR80H, THR87I, THR91I, THR96I, TRP147I, TRP152I, TRP55H, TRP86I, TYR117H, TYR149I, TYR168H, TYR169H, TYR174H, TYR188I, TYR195I, TYR20I, TYR54H, TYR93I, VAL101H, VAL41H, VAL50I, VAL53H, VAL99H, VAL99I
• I-J: ALA107I, ALA120I, ALA141J, ALA170I, ALA43I, ALA4I, ALA92J, ARG122I, ARG207I, ARG79I, ARG8I, ARG97J, ASN106I, ASN48J, ASN5I, ASN63J, ASN74I, ASP-2I, ASP-4I, ASP-5I, ASP128J, ASP26J, ASP27J, ASP39I, ASP44J, ASP51I, ASP77I, ASP89J, CYS127J, CYS140J, GLN100I, GLN100J, GLN105I, GLN116I, GLN121I, GLN3I, GLU153J, GLU193J, GLU49J, GLU56I, GLY145J, GLY150J, GLY151J, GLY22J, GLY73I, HIS1I, ILE154J, ILE40I, ILE75I, ILE90J, LEU0I, LEU102I, LEU108I, LEU118I, LEU123J, LEU29J, LEU37I, LEU38I, LEU52I, LEU62J, LEU6I, LYS-1I, LYS10I, LYS173I, LYS25J, LYS42I, LYS61J, MET126J, MET19J, MET7I, PHE125J, PHE78I, PRO104I, PRO119I, PRO129J, PRO18J, PRO21J, PRO23J, PRO28J, PRO69I, PRO88J, PRO98J, SER103I, SER124J, SER146J, SER148J, SER166I, SER167I, SER171I, SER172I, SER17J, SER2I, SER36I, SER45J, SER46J, SER64J, SER94J, SER95J, THR130J, THR139J, THR24J, THR47J, THR76I, THR80I, THR87J, THR91J, THR96J, TRP147J, TRP152J, TRP55I, TRP86J, TYR117I, TYR149J, TYR168I, TYR169I, TYR174I, TYR188J, TYR195J, TYR20J, TYR54I, TYR93J, VAL101I, VAL41I, VAL50J, VAL53I, VAL99I, VAL99J