2Y57

fragment growing induces conformational changes in acetylcholine-binding protein: a structural and thermodynamic analysis - (compound 4)

• Total interactions analyzed: 10
• Total true interactions: 5
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 130
  • Norm. En. per Res.: -3.368
• 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	-44.4103	-45.2072	-348.226	-437.8435	130	17	2	13317	6	26	20
A-E	-25.5895	-13.206	-335.035	-373.8305	131	17	2	13088	6	26	20
B-C	-33.258	-44.5444	-327.882	-405.6844	128	15	2	12771	7	26	21
C-D	-34.9973	-26.1915	-321.882	-383.0707	128	12	2	12577	4	26	20
D-E	-39.8318	-37.1024	-334.807	-411.7412	130	19	2	12960	6	26	20

Interface residues

• A-B: ALA105B, ALA118B, ALA139A, ALA168B, ALA2B, ALA80B, ALA90A, ARG120B, ARG205B, ARG6B, ARG77B, ARG95A, ARG95B, ASN3B, ASN46A, ASN72B, ASP126A, ASP162B, ASP24A, ASP25A, ASP37B, ASP42A, ASP49B, ASP75B, ASP87A, CYS125A, CYS138A, CYS188A, CYS189A, GLN103B, GLN119B, GLN1B, GLN36B, GLN55B, GLN98A, GLN98B, GLU151A, GLU191A, GLU47A, GLU54B, GLY143A, GLY149A, GLY20A, GLY71B, HIS185A, ILE104B, ILE116B, ILE152A, ILE38B, ILE73B, ILE88A, LEU100B, LEU121A, LEU163B, LEU35B, LEU4B, LEU50B, LEU60A, LEU7B, LYS171B, LYS23A, LYS40B, LYS8B, MET114B, MET124A, MET17A, MET5B, PHE115B, PHE123A, PHE150A, PHE76B, PRO102B, PRO117B, PRO127A, PRO16A, PRO190A, PRO192A, PRO19A, PRO21A, PRO86A, PRO96A, PRO96B, SER101B, SER122A, SER122B, SER144A, SER148A, SER15A, SER164B, SER165B, SER169B, SER170B, SER187A, SER43A, SER44A, SER62A, SER79B, SER92A, SER93A, SER9B, THR128A, THR22A, THR34B, THR45A, THR74B, THR78B, THR85A, THR89A, THR94A, TRP145A, TRP84A, TYR147A, TYR166B, TYR167B, TYR172B, TYR186A, TYR18A, TYR193A, TYR52B, TYR53B, TYR91A, VAL106B, VAL146A, VAL39B, VAL41B, VAL48A, VAL51B, VAL97A, VAL97B, VAL99B
• A-E: ALA105A, ALA118A, ALA139E, ALA168A, ALA2A, ALA80A, ALA90E, ARG120A, ARG14E, ARG205A, ARG6A, ARG77A, ARG95A, ARG95E, ASN3A, ASN46E, ASN72A, ASP126E, ASP162A, ASP24E, ASP25E, ASP37A, ASP42E, ASP49A, ASP75A, ASP87E, CYS125E, CYS138E, CYS188E, CYS189E, GLN103A, GLN119A, GLN1A, GLN36A, GLN55A, GLN98A, GLN98E, GLU151E, GLU191E, GLU47E, GLU54A, GLY143E, GLY149E, GLY20E, GLY71A, ILE104A, ILE116A, ILE152E, ILE38A, ILE73A, ILE88E, LEU100A, LEU121E, LEU35A, LEU4A, LEU50A, LEU60E, LEU7A, LYS141E, LYS171A, LYS23E, LYS40A, LYS8A, MET114A, MET124E, MET17E, MET5A, PHE115A, PHE123E, PHE150E, PHE76A, PRO102A, PRO117A, PRO127E, PRO16E, PRO190E, PRO192E, PRO19E, PRO21E, PRO86E, PRO96E, SER101A, SER122A, SER122E, SER144E, SER148E, SER15E, SER164A, SER165A, SER169A, SER170A, SER187E, SER43E, SER44E, SER62E, SER79A, SER92E, SER93E, SER9A, THR128E, THR137E, THR22E, THR34A, THR45E, THR74A, THR78A, THR85E, THR89E, THR94E, TRP145E, TRP84E, TYR147E, TYR166A, TYR167A, TYR172A, TYR186E, TYR18E, TYR193E, TYR52A, TYR53A, TYR70A, TYR91E, VAL106A, VAL146E, VAL39A, VAL41A, VAL48E, VAL51A, VAL97A, VAL97E, VAL99A
• B-C: ALA105C, ALA118C, ALA139B, ALA168C, ALA2C, ALA80C, ALA90B, ARG120C, ARG205C, ARG57C, ARG6C, ARG77C, ARG95B, ARG95C, ASN3C, ASN46B, ASN72C, ASP126B, ASP162C, ASP24B, ASP25B, ASP37C, ASP42B, ASP49C, ASP75C, ASP87B, CYS125B, CYS138B, CYS188B, CYS189B, GLN103C, GLN119C, GLN1C, GLN36C, GLN55C, GLN98B, GLN98C, GLU151B, GLU191B, GLU47B, GLU54C, GLY143B, GLY149B, GLY20B, GLY71C, ILE104C, ILE116C, ILE152B, ILE38C, ILE73C, ILE88B, LEU100C, LEU121B, LEU35C, LEU4C, LEU50C, LYS171C, LYS23B, LYS40C, LYS8C, MET114C, MET124B, MET17B, MET5C, PHE115C, PHE123B, PHE150B, PHE76C, PRO102C, PRO117C, PRO127B, PRO16B, PRO190B, PRO192B, PRO19B, PRO21B, PRO86B, PRO96B, PRO96C, SER101C, SER122B, SER122C, SER144B, SER148B, SER15B, SER164C, SER165C, SER169C, SER170C, SER187B, SER43B, SER44B, SER62B, SER79C, SER92B, SER93B, SER9C, THR128B, THR137B, THR22B, THR34C, THR45B, THR74C, THR78C, THR85B, THR89B, THR94B, TRP145B, TRP84B, TYR147B, TYR166C, TYR167C, TYR172C, TYR186B, TYR18B, TYR193B, TYR52C, TYR53C, TYR91B, VAL106C, VAL146B, VAL39C, VAL41C, VAL48B, VAL51C, VAL97B, VAL97C, VAL99C
• C-D: ALA105D, ALA118D, ALA139C, ALA168D, ALA2D, ALA80D, ALA90C, ARG120D, ARG205D, ARG6D, ARG77D, ARG95C, ARG95D, ASN3D, ASN46C, ASN72D, ASP126C, ASP162D, ASP24C, ASP25C, ASP37D, ASP42C, ASP49D, ASP75D, ASP87C, CYS125C, CYS138C, CYS188C, CYS189C, GLN103D, GLN119D, GLN1D, GLN36D, GLN55D, GLN98C, GLN98D, GLU151C, GLU191C, GLU47C, GLU54D, GLY143C, GLY149C, GLY20C, GLY71D, ILE104D, ILE116D, ILE152C, ILE38D, ILE73D, ILE88C, LEU100D, LEU121C, LEU35D, LEU4D, LEU50D, LEU60C, LEU7D, LYS141C, LYS171D, LYS23C, LYS40D, LYS8D, MET114D, MET124C, MET17C, MET5D, PHE115D, PHE123C, PHE150C, PHE76D, PRO102D, PRO117D, PRO127C, PRO16C, PRO190C, PRO19C, PRO21C, PRO86C, PRO96C, PRO96D, SER101D, SER122C, SER122D, SER144C, SER148C, SER15C, SER164D, SER165D, SER169D, SER170D, SER187C, SER43C, SER44C, SER62C, SER79D, SER92C, SER93C, SER9D, THR128C, THR22C, THR34D, THR45C, THR74D, THR78D, THR85C, THR89C, THR94C, TRP145C, TRP84C, TYR147C, TYR166D, TYR167D, TYR172D, TYR186C, TYR18C, TYR193C, TYR52D, TYR53D, TYR91C, VAL106D, VAL146C, VAL39D, VAL41D, VAL48C, VAL51D, VAL97C, VAL97D, VAL99D
• D-E: ALA105E, ALA118E, ALA139D, ALA168E, ALA2E, ALA80E, ALA90D, ARG120E, ARG205E, ARG6E, ARG77E, ARG95D, ARG95E, ASN3E, ASN46D, ASN72E, ASP126D, ASP162E, ASP24D, ASP25D, ASP37E, ASP42D, ASP49E, ASP75E, ASP87D, CYS125D, CYS138D, CYS188D, CYS189D, GLN103E, GLN119E, GLN1E, GLN36E, GLN55E, GLN98D, GLN98E, GLU151D, GLU191D, GLU47D, GLU54E, GLY143D, GLY149D, GLY20D, GLY71E, HIS185D, ILE104E, ILE116E, ILE152D, ILE38E, ILE73E, ILE88D, LEU100E, LEU121D, LEU163E, LEU35E, LEU4E, LEU50E, LEU60D, LYS141D, LYS171E, LYS23D, LYS40E, LYS8E, MET114E, MET124D, MET17D, MET5E, PHE115E, PHE123D, PHE150D, PHE76E, PRO102E, PRO117E, PRO127D, PRO16D, PRO190D, PRO192D, PRO19D, PRO21D, PRO86D, PRO96D, SER101E, SER122D, SER122E, SER144D, SER148D, SER15D, SER164E, SER165E, SER169E, SER170E, SER187D, SER43D, SER44D, SER62D, SER79E, SER92D, SER93D, SER9E, THR128D, THR137D, THR22D, THR34E, THR45D, THR74E, THR78E, THR85D, THR89D, THR94D, TRP145D, TRP84D, TYR147D, TYR166E, TYR167E, TYR172E, TYR186D, TYR18D, TYR193D, TYR52E, TYR53E, TYR91D, VAL106E, VAL146D, VAL39E, VAL41E, VAL48D, VAL51E, VAL97D, VAL97E, VAL99E