3U8J

crystal structure of the acetylcholine binding protein (achbp) from lymnaea stagnalis in complex with ns3531 (1-(pyridin-3-yl)-1,4- diazepane)

• Total interactions analyzed: 45
• Total true interactions: 14
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 134
  • Norm. En. per Res.: -3.0511
• Hub Node: C(3)

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
B-A	-39.3098	1.0986	-321.44	-359.6512	136	16	6	13536	6	35	31
B-C	-41.9401	-19.8036	-322.797	-384.5408	135	19	5	13776	7	36	31
A-E	-31.5762	-20.694	-288.081	-340.3512	134	14	6	12733	6	35	29
C-D	-46.4315	-36.1215	-326.291	-408.844	134	19	6	13684	6	34	30
C-F	0.0	0.0	-0.0037	-0.0037	2	0	0	2	0	0	1
C-G	0.0	0.0	-1.3455	-1.3455	14	0	0	204	0	0	0
D-E	-44.5032	-29.8486	-295.522	-369.8738	127	18	6	12846	6	36	31
D-F	0.0	-17.9779	-41.3772	-59.3551	48	1	0	2189	0	24	32
D-G	0.0	6.837	-46.2036	-39.3666	17	1	0	1357	0	3	4
F-G	-37.7493	-25.3631	-295.929	-359.0414	128	9	5	12824	6	31	24
F-J	-48.9937	-16.6465	-317.177	-382.8172	137	14	6	13401	7	35	30
G-H	-34.0889	-19.4935	-312.629	-366.2114	134	13	5	13105	6	35	30
J-I	-37.4797	-14.8933	-299.545	-351.918	131	16	5	13043	6	36	29
I-H	-49.7345	-45.2223	-289.908	-384.8648	130	14	5	12669	6	34	30

Interface residues

• B-A: ALA103B, ALA4B, ALA87A, ALA88A, ALA91A, ARG104B, ARG118B, ARG11B, ARG120A, ARG120B, ARG137A, ARG148A, ARG15A, ARG170B, ARG23A, ARG25A, ARG3B, ASN158B, ASN37B, ASN42A, ASN46A, ASN90A, ASN9B, ASP124A, ASP160B, ASP17A, ASP24A, ASP2B, ASP49B, ASP5B, ASP72B, ASP85A, CYS123A, CYS136A, CYS187A, CYS188A, GLN101B, GLN119A, GLN12B, GLN167B, GLN22A, GLN54B, GLN55B, GLN73B, GLU149A, GLU163B, GLU190A, GLU40B, GLU43A, GLU47A, GLU96B, GLY141A, HIS145A, HIS146A, ILE10B, ILE117B, ILE150A, ILE19A, ILE36B, ILE38B, ILE44A, ILE6B, ILE78B, ILE92A, LEU102B, LEU112B, LEU39B, LEU7B, LEU86A, LEU98B, LYS139A, LYS203B, LYS204B, LYS34B, LYS94A, LYS94B, MET114B, PHE121A, PHE165B, PHE171B, PHE52B, PRO100B, PRO115B, PRO16A, PRO189A, PRO20A, PRO26A, PRO71B, PRO77B, PRO84A, PRO95A, PRO95B, SER116B, SER122A, SER126A, SER142A, SER159B, SER166B, SER169B, SER186A, SER75B, SER79B, SER80B, SER93A, THR135A, THR144A, THR155B, THR156B, THR184A, THR21A, THR45A, THR57B, THR62A, THR99B, TRP143A, TRP53B, TRP82A, TYR113B, TYR164B, TYR168B, TYR185A, TYR192A, TYR89A, TYR8B, VAL105B, VAL125A, VAL183A, VAL18A, VAL27A, VAL41B, VAL50B, VAL51B, VAL74B, VAL76B, VAL83A, VAL97B
• B-C: ALA103C, ALA4C, ALA87B, ALA88B, ALA91B, ARG104C, ARG118C, ARG11C, ARG120B, ARG120C, ARG137B, ARG148B, ARG15B, ARG170C, ARG23B, ARG25B, ARG3C, ASN158C, ASN37C, ASN42B, ASN46B, ASN90B, ASN9C, ASP124B, ASP160C, ASP17B, ASP24B, ASP2C, ASP49C, ASP5C, ASP72C, ASP85B, CYS123B, CYS136B, CYS187B, CYS188B, GLN101C, GLN119B, GLN12C, GLN167C, GLN22B, GLN54C, GLN55C, GLN73C, GLU149B, GLU157C, GLU163C, GLU190B, GLU40C, GLU43B, GLU47B, GLU96C, GLY141B, HIS145B, HIS146B, ILE10C, ILE117C, ILE150B, ILE19B, ILE36C, ILE38C, ILE44B, ILE6C, ILE78C, ILE92B, LEU102C, LEU112C, LEU39C, LEU7C, LEU86B, LEU98C, LYS139B, LYS203C, LYS204C, LYS34C, LYS94B, LYS94C, MET114C, PHE121B, PHE171C, PHE52C, PRO100C, PRO115C, PRO16B, PRO189B, PRO20B, PRO26B, PRO71C, PRO77C, PRO84B, PRO95B, PRO95C, SER116C, SER122B, SER126B, SER142B, SER147B, SER159C, SER166C, SER169C, SER186B, SER75C, SER79C, SER80C, SER93B, THR135B, THR144B, THR184B, THR21B, THR45B, THR57C, THR62B, THR99C, TRP143B, TRP53C, TRP82B, TYR113C, TYR164C, TYR168C, TYR185B, TYR192B, TYR89B, TYR8C, VAL105C, VAL125B, VAL183B, VAL18B, VAL27B, VAL41C, VAL50C, VAL51C, VAL74C, VAL76C, VAL83B, VAL97C
• A-E: ALA103A, ALA4A, ALA87E, ALA88E, ALA91E, ARG104A, ARG118A, ARG11A, ARG120E, ARG137E, ARG148E, ARG15E, ARG170A, ARG23E, ARG25E, ARG3A, ASN158A, ASN37A, ASN42E, ASN46E, ASN90E, ASN9A, ASP124E, ASP160A, ASP17E, ASP24E, ASP2A, ASP49A, ASP5A, ASP72A, ASP85E, CYS123E, CYS136E, CYS187E, CYS188E, GLN101A, GLN119E, GLN12A, GLN167A, GLN22E, GLN54A, GLN55A, GLN73A, GLU149E, GLU163A, GLU190E, GLU40A, GLU43E, GLU47E, GLU96A, GLY141E, HIS145E, HIS146E, ILE10A, ILE117A, ILE150E, ILE19E, ILE36A, ILE38A, ILE44E, ILE6A, ILE78A, ILE92E, LEU102A, LEU112A, LEU39A, LEU7A, LEU86E, LEU98A, LYS139E, LYS203A, LYS204A, LYS34A, LYS94A, LYS94E, MET114A, PHE121E, PHE171A, PHE52A, PRO100A, PRO115A, PRO16E, PRO189E, PRO20E, PRO26E, PRO71A, PRO77A, PRO84E, PRO95A, PRO95E, SER116A, SER122E, SER126E, SER142E, SER159A, SER166A, SER169A, SER186E, SER75A, SER79A, SER80A, SER93E, THR135E, THR144E, THR155A, THR156A, THR184E, THR21E, THR45E, THR57A, THR62E, THR99A, TRP143E, TRP53A, TRP82E, TYR113A, TYR164A, TYR168A, TYR185E, TYR192E, TYR89E, TYR8A, VAL105A, VAL125E, VAL183E, VAL18E, VAL27E, VAL41A, VAL50A, VAL51A, VAL74A, VAL76A, VAL83E, VAL97A
• C-D: ALA103D, ALA4D, ALA87C, ALA88C, ALA91C, ARG104D, ARG118D, ARG11D, ARG120C, ARG137C, ARG148C, ARG15C, ARG170D, ARG23C, ARG25C, ARG3D, ASN158D, ASN37D, ASN42C, ASN46C, ASN90C, ASN9D, ASP124C, ASP160D, ASP17C, ASP24C, ASP2D, ASP49D, ASP5D, ASP72D, ASP85C, CYS123C, CYS136C, CYS187C, CYS188C, GLN101D, GLN119C, GLN12D, GLN167D, GLN22C, GLN54D, GLN55D, GLN73D, GLU149C, GLU157D, GLU163D, GLU190C, GLU40D, GLU43C, GLU47C, GLU96D, GLY141C, HIS145C, HIS146C, ILE10D, ILE117D, ILE150C, ILE19C, ILE36D, ILE38D, ILE44C, ILE6D, ILE78D, ILE92C, LEU102D, LEU112D, LEU39D, LEU7D, LEU86C, LEU98D, LYS139C, LYS203D, LYS204D, LYS34D, LYS94C, LYS94D, MET114D, PHE121C, PHE171D, PHE52D, PRO100D, PRO115D, PRO16C, PRO189C, PRO20C, PRO26C, PRO71D, PRO77D, PRO84C, PRO95C, PRO95D, SER116D, SER122C, SER126C, SER142C, SER147C, SER159D, SER166D, SER169D, SER186C, SER70D, SER75D, SER79D, SER80D, SER93C, THR135C, THR144C, THR184C, THR21C, THR45C, THR57D, THR62C, THR99D, TRP143C, TRP53D, TRP82C, TYR113D, TYR164D, TYR168D, TYR185C, TYR192C, TYR89C, TYR8D, VAL105D, VAL125C, VAL183C, VAL18C, VAL27C, VAL50D, VAL51D, VAL74D, VAL76D, VAL83C, VAL97D
• C-F: GLU163F, PRO189C
• C-G: ALA191G, CYS187C, CYS188C, CYS188G, PRO189C, PRO189G, SER182G, SER186C, SER186G, THR184C, THR184G, TYR185C, TYR185G, VAL183G
• D-E: ALA103E, ALA4E, ALA87D, ALA88D, ALA91D, ARG104E, ARG118E, ARG11E, ARG120D, ARG137D, ARG148D, ARG15D, ARG170E, ARG23D, ARG25D, ARG3E, ASN37E, ASN42D, ASN46D, ASN90D, ASP124D, ASP17D, ASP24D, ASP2E, ASP49E, ASP5E, ASP72E, ASP85D, CYS123D, CYS136D, CYS187D, CYS188D, GLN101E, GLN119D, GLN167E, GLN22D, GLN54E, GLN55E, GLN73E, GLU149D, GLU163E, GLU190D, GLU40E, GLU43D, GLU47D, GLU96E, GLY141D, HIS145D, HIS146D, ILE117E, ILE150D, ILE19D, ILE36E, ILE38E, ILE44D, ILE6E, ILE78E, ILE92D, LEU102E, LEU112E, LEU39E, LEU7E, LEU86D, LEU98E, LYS139D, LYS203E, LYS204E, LYS34E, LYS94D, LYS94E, MET114E, PHE121D, PHE171E, PHE52E, PRO100E, PRO115E, PRO16D, PRO189D, PRO20D, PRO26D, PRO71E, PRO77E, PRO84D, PRO95D, PRO95E, SER116E, SER122D, SER126D, SER142D, SER166E, SER169E, SER186D, SER75E, SER79E, SER80E, SER93D, THR135D, THR144D, THR155E, THR184D, THR21D, THR45D, THR57E, THR62D, THR99E, TRP143D, TRP53E, TRP82D, TYR113E, TYR164E, TYR168E, TYR185D, TYR192D, TYR89D, TYR8E, VAL105E, VAL125D, VAL183D, VAL18D, VAL27D, VAL41E, VAL50E, VAL51E, VAL74E, VAL76E, VAL83D, VAL97E
• D-F: ALA28D, ARG202F, ARG23D, ARG25D, ARG61D, ASN158D, ASN200F, ASP108D, ASP153D, ASP175F, ASP24D, GLN178D, GLN178F, GLN22D, GLN55F, GLU110D, GLU131F, GLU157D, GLU163F, GLU172F, GLU193D, GLY127F, GLY133F, ILE173F, LEU112F, LEU174F, LYS179D, LYS179F, LYS180D, LYS204F, LYS34F, MET114F, PRO154D, PRO154F, PRO26D, SER132F, SER151D, SER59D, THR130F, THR135F, THR155D, THR155F, THR156D, THR177F, THR57F, TYR164F, VAL176F, VAL27D
• D-G: ASN158D, ASP160D, ASP161D, CYS187G, CYS188G, GLU157D, GLU163D, GLU190G, LYS34D, PRO189G, SER159D, SER186G, THR155D, THR156D, THR184G, TYR164D, TYR185G
• F-G: ALA103F, ALA4F, ALA87G, ALA88G, ALA91G, ARG104F, ARG118F, ARG11F, ARG120F, ARG120G, ARG137G, ARG148G, ARG15G, ARG170F, ARG25G, ARG3F, ASN37F, ASN42G, ASN46G, ASN90G, ASN9F, ASP124G, ASP17G, ASP2F, ASP49F, ASP5F, ASP72F, ASP85G, CYS123G, CYS136G, CYS187G, CYS188G, GLN101F, GLN119G, GLN12F, GLN167F, GLN22G, GLN54F, GLN55F, GLN73F, GLU149G, GLU163F, GLU190G, GLU40F, GLU43G, GLU47G, GLU96F, GLY141G, HIS145G, HIS146G, ILE10F, ILE117F, ILE150G, ILE19G, ILE36F, ILE38F, ILE44G, ILE6F, ILE78F, ILE92G, LEU102F, LEU112F, LEU39F, LEU7F, LEU86G, LEU98F, LYS139G, LYS203F, LYS204F, LYS34F, LYS94F, LYS94G, MET114F, PHE121G, PHE171F, PHE52F, PRO100F, PRO115F, PRO16G, PRO189G, PRO20G, PRO26G, PRO71F, PRO77F, PRO84G, PRO95F, PRO95G, SER116F, SER122G, SER126G, SER142G, SER147G, SER166F, SER169F, SER186G, SER75F, SER79F, SER80F, SER93G, THR135G, THR144G, THR155F, THR184G, THR21G, THR45G, THR57F, THR62G, THR99F, TRP143G, TRP53F, TRP82G, TYR113F, TYR164F, TYR168F, TYR185G, TYR192G, TYR89G, TYR8F, VAL105F, VAL125G, VAL183G, VAL18G, VAL27G, VAL51F, VAL74F, VAL76F, VAL83G, VAL97F
• F-J: ALA103J, ALA4J, ALA87F, ALA88F, ALA91F, ARG104J, ARG118J, ARG11J, ARG120F, ARG120J, ARG137F, ARG148F, ARG15F, ARG170J, ARG23F, ARG25F, ARG3J, ASN37J, ASN42F, ASN46F, ASN90F, ASN9J, ASP124F, ASP161J, ASP17F, ASP24F, ASP2J, ASP49J, ASP5J, ASP72J, ASP85F, CYS123F, CYS136F, CYS187F, CYS188F, GLN101J, GLN119F, GLN12J, GLN167J, GLN22F, GLN54J, GLN55J, GLN73J, GLU149F, GLU163J, GLU190F, GLU40J, GLU43F, GLU47F, GLU96J, GLY141F, HIS145F, HIS146F, HIS69J, ILE10J, ILE117J, ILE150F, ILE19F, ILE36J, ILE38J, ILE44F, ILE6J, ILE78J, ILE92F, LEU102J, LEU112J, LEU39J, LEU7J, LEU86F, LEU98J, LYS139F, LYS203J, LYS204J, LYS34J, LYS94F, LYS94J, MET114J, PHE121F, PHE165J, PHE171J, PHE52J, PRO100J, PRO115J, PRO16F, PRO189F, PRO20F, PRO26F, PRO71J, PRO77J, PRO84F, PRO95F, PRO95J, SER116J, SER122F, SER126F, SER142F, SER147F, SER162J, SER166J, SER169J, SER186F, SER70J, SER75J, SER79J, SER80J, SER93F, THR135F, THR144F, THR184F, THR21F, THR45F, THR57J, THR62F, THR99J, TRP143F, TRP53J, TRP82F, TYR113J, TYR164J, TYR168J, TYR185F, TYR192F, TYR89F, TYR8J, VAL105J, VAL106J, VAL125F, VAL183F, VAL18F, VAL27F, VAL41J, VAL50J, VAL51J, VAL74J, VAL76J, VAL83F, VAL97J
• G-H: ALA103G, ALA4G, ALA87H, ALA88H, ALA91H, ARG104G, ARG118G, ARG11G, ARG120G, ARG120H, ARG137H, ARG148H, ARG15H, ARG170G, ARG23H, ARG25H, ARG3G, ASN158G, ASN37G, ASN42H, ASN46H, ASN90H, ASN9G, ASP124H, ASP160G, ASP17H, ASP24H, ASP2G, ASP49G, ASP5G, ASP72G, ASP85H, CYS123H, CYS136H, CYS187H, CYS188H, GLN101G, GLN119H, GLN12G, GLN167G, GLN22H, GLN54G, GLN55G, GLN73G, GLU149H, GLU157G, GLU163G, GLU190H, GLU40G, GLU43H, GLU47H, GLU96G, GLY141H, HIS145H, HIS146H, ILE10G, ILE117G, ILE150H, ILE19H, ILE36G, ILE38G, ILE44H, ILE6G, ILE78G, ILE92H, LEU102G, LEU112G, LEU39G, LEU7G, LEU86H, LEU98G, LYS139H, LYS203G, LYS204G, LYS34G, LYS94G, LYS94H, MET114G, PHE121H, PHE171G, PHE52G, PRO100G, PRO115G, PRO16H, PRO189H, PRO20H, PRO26H, PRO71G, PRO77G, PRO84H, PRO95G, PRO95H, SER116G, SER122H, SER126H, SER142H, SER147H, SER159G, SER166G, SER169G, SER186H, SER75G, SER79G, SER80G, SER93H, THR135H, THR144H, THR184H, THR21H, THR45H, THR62H, THR99G, TRP143H, TRP53G, TRP82H, TYR113G, TYR164G, TYR168G, TYR185H, TYR192H, TYR89H, TYR8G, VAL105G, VAL125H, VAL183H, VAL18H, VAL27H, VAL41G, VAL50G, VAL51G, VAL74G, VAL76G, VAL83H, VAL97G
• J-I: ALA103I, ALA4I, ALA87J, ALA88J, ALA91J, ARG104I, ARG118I, ARG11I, ARG120I, ARG120J, ARG137J, ARG148J, ARG15J, ARG170I, ARG25J, ARG3I, ASN37I, ASN42J, ASN46J, ASN90J, ASN9I, ASP124J, ASP161I, ASP17J, ASP24J, ASP2I, ASP49I, ASP5I, ASP72I, ASP85J, CYS123J, CYS136J, CYS187J, CYS188J, GLN101I, GLN119J, GLN12I, GLN167I, GLN22J, GLN54I, GLN55I, GLN73I, GLU149J, GLU163I, GLU190J, GLU40I, GLU43J, GLU47J, GLU96I, GLY141J, HIS145J, HIS146J, ILE10I, ILE117I, ILE150J, ILE19J, ILE36I, ILE38I, ILE44J, ILE6I, ILE78I, ILE92J, LEU102I, LEU112I, LEU39I, LEU7I, LEU86J, LEU98I, LYS139J, LYS203I, LYS204I, LYS34I, LYS94I, LYS94J, MET114I, PHE121J, PHE171I, PHE52I, PRO100I, PRO115I, PRO16J, PRO189J, PRO20J, PRO26J, PRO71I, PRO77I, PRO84J, PRO95I, PRO95J, SER116I, SER122J, SER126J, SER142J, SER147J, SER166I, SER169I, SER186J, SER75I, SER79I, SER80I, SER93J, THR135J, THR144J, THR184J, THR21J, THR45J, THR57I, THR62J, THR99I, TRP143J, TRP53I, TRP82J, TYR113I, TYR164I, TYR168I, TYR185J, TYR192J, TYR89J, TYR8I, VAL105I, VAL125J, VAL183J, VAL18J, VAL27J, VAL41I, VAL50I, VAL51I, VAL74I, VAL76I, VAL83J, VAL97I
• I-H: ALA103H, ALA4H, ALA87I, ALA88I, ALA91I, ARG104H, ARG118H, ARG11H, ARG120H, ARG120I, ARG137I, ARG148I, ARG15I, ARG170H, ARG25I, ARG3H, ASN37H, ASN42I, ASN46I, ASN90I, ASN9H, ASP124I, ASP160H, ASP17I, ASP24I, ASP2H, ASP49H, ASP5H, ASP72H, ASP85I, CYS123I, CYS136I, CYS187I, CYS188I, GLN101H, GLN119I, GLN12H, GLN167H, GLN54H, GLN55H, GLN73H, GLU149I, GLU163H, GLU190I, GLU40H, GLU43I, GLU47I, GLU96H, GLY141I, HIS145I, HIS146I, ILE117H, ILE150I, ILE19I, ILE36H, ILE38H, ILE44I, ILE6H, ILE78H, ILE92I, LEU102H, LEU112H, LEU39H, LEU7H, LEU86I, LEU98H, LYS139I, LYS203H, LYS204H, LYS34H, LYS94H, LYS94I, MET114H, PHE121I, PHE171H, PHE52H, PRO100H, PRO115H, PRO16I, PRO189I, PRO20I, PRO26I, PRO71H, PRO77H, PRO84I, PRO95H, PRO95I, SER116H, SER122I, SER126I, SER142I, SER14I, SER166H, SER169H, SER186I, SER75H, SER79H, SER80H, SER93I, THR135I, THR144I, THR155H, THR184I, THR21I, THR45I, THR57H, THR62I, THR99H, TRP143I, TRP53H, TRP82I, TYR113H, TYR164H, TYR168H, TYR185I, TYR192I, TYR89I, TYR8H, VAL105H, VAL125I, VAL183I, VAL18I, VAL27I, VAL41H, VAL50H, VAL51H, VAL74H, VAL76H, VAL83I, VAL97H