2A9H

nmr structural studies of a potassium channel / charybdotoxin complex

• Total interactions analyzed: 10
• Total true interactions: 10
• Strongest Interaction:
  • Chains: A-E
  • Int. Res.: 34
  • Norm. En. per Res.: -4.1006
• 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	-17.5466	-31.208	-292.718	-341.4726	102	16	15	11094	3	6	8
A-C	0.0	0.0	-2.1315	-2.1315	26	0	1	268	0	0	1
A-D	-17.9017	-32.0799	-286.713	-336.6946	102	16	14	10855	3	6	8
A-E	-56.2819	-2.8521	-80.287	-139.421	34	8	0	2656	0	8	1
B-C	-15.4899	-34.3924	-280.215	-330.0972	103	23	15	11133	3	6	9
B-D	0.0	0.0	-2.0541	-2.0541	25	0	1	244	0	0	1
B-E	-5.6254	-4.6093	-39.02	-49.2546	34	0	0	1857	0	6	2
C-D	-22.6544	-30.5261	-303.944	-357.1245	102	30	15	11345	3	6	8
C-E	-6.6985	-46.6638	-71.98	-125.3423	36	6	0	2966	3	9	2
D-E	-16.9113	-13.6089	-62.062	-92.5821	26	2	0	2346	0	7	0

Interface residues

• A-B: ALA108A, ALA108B, ALA109A, ALA109B, ALA111A, ALA111B, ALA23B, ALA28B, ALA29B, ALA32B, ALA58A, ALA65A, ALA73A, ALA73B, ALA92B, ALA98B, ARG117A, ARG27B, ARG89B, ASP64A, ASP80A, ASP80B, CYS90B, GLN119A, GLU118A, GLU71A, GLU71B, GLY104A, GLY104B, GLY116A, GLY116B, GLY30B, GLY77A, GLY77B, GLY79A, GLY79B, GLY88B, GLY99A, GLY99B, HIS25B, ILE100A, ILE100B, LEU105B, LEU24B, LEU36A, LEU40A, LEU59A, LEU59B, LEU66A, LEU81A, LEU81B, LEU86B, MET96B, PHE107A, PHE107B, PHE114A, PHE114B, PRO63A, PRO83B, SER102B, SER61A, SER69A, SER69B, THR101B, THR112A, THR112B, THR33A, THR72A, THR72B, THR74A, THR74B, THR75A, THR75B, THR85B, TRP113A, TRP113B, TRP26A, TRP26B, TRP67A, TRP68A, TRP68B, TYR103A, TYR103B, TYR62A, TYR78A, TYR78B, TYR82B, VAL106A, VAL106B, VAL110A, VAL110B, VAL115A, VAL115B, VAL70A, VAL76A, VAL76B, VAL84B, VAL91B, VAL93B, VAL94B, VAL95B, VAL97B
• A-C: ALA108A, ALA108C, ALA111A, ALA111C, GLY104A, GLY104C, GLY77A, GLY77C, GLY79A, GLY79C, ILE100A, ILE100C, PHE107A, PHE107C, THR112A, THR112C, THR74A, THR74C, THR75A, THR75C, TYR78A, TYR78C, VAL115A, VAL115C, VAL76A, VAL76C
• A-D: ALA108A, ALA108D, ALA109A, ALA109D, ALA111A, ALA111D, ALA23A, ALA28A, ALA29A, ALA32A, ALA57A, ALA58D, ALA65D, ALA73A, ALA73D, ALA92A, ALA98A, ARG117D, ARG27A, ARG89A, ASP64D, ASP80A, ASP80D, CYS90A, GLN119D, GLU118D, GLU71A, GLU71D, GLY104A, GLY104D, GLY116A, GLY116D, GLY30A, GLY77A, GLY77D, GLY79A, GLY79D, GLY88A, GLY99A, GLY99D, HIS25A, ILE100A, ILE100D, LEU105A, LEU24A, LEU36D, LEU40D, LEU59A, LEU59D, LEU66D, LEU81A, LEU81D, LEU86A, MET96A, PHE107A, PHE107D, PHE114D, PRO63D, PRO83A, SER102A, SER61D, SER69A, SER69D, THR101A, THR112A, THR112D, THR33D, THR72A, THR72D, THR74A, THR74D, THR75A, THR75D, THR85A, TRP113A, TRP113D, TRP26A, TRP26D, TRP67D, TRP68A, TRP68D, TYR103A, TYR103D, TYR62D, TYR78A, TYR78D, TYR82A, VAL106A, VAL106D, VAL110A, VAL110D, VAL115A, VAL115D, VAL70D, VAL76A, VAL76D, VAL84A, VAL91A, VAL93A, VAL94A, VAL95A, VAL97A
• A-E: ALA54A, ALA57A, ALA58A, ALA65A, ARG52A, ARG834E, ARG89A, ASN830E, ASP64A, ASP80A, CYS807E, CYS828E, CYS833E, GLU51A, GLY56A, GLY77A, GLY79A, ILE60A, LEU59A, LEU81A, LYS827E, LYS831E, LYS832E, MET829E, PHE802E, PRO55A, PRO83A, SER61A, TRP67A, TYR78A, TYR82A, TYR836E, VAL76A, VAL84A
• B-C: ALA108B, ALA108C, ALA109B, ALA109C, ALA111B, ALA111C, ALA23C, ALA28C, ALA29C, ALA32C, ALA57C, ALA58B, ALA65B, ALA73B, ALA73C, ALA92C, ALA98C, ARG117B, ARG27C, ARG89C, ASP64B, ASP80B, ASP80C, CYS90C, GLN119B, GLU118B, GLU71B, GLU71C, GLY104B, GLY104C, GLY116B, GLY116C, GLY30C, GLY77B, GLY77C, GLY79B, GLY79C, GLY88C, GLY99B, GLY99C, HIS25C, ILE100B, ILE100C, LEU105C, LEU24C, LEU36B, LEU40B, LEU59B, LEU59C, LEU66B, LEU81B, LEU81C, LEU86C, MET96C, PHE107B, PHE107C, PHE114B, PHE114C, PRO63B, PRO83C, SER102C, SER61B, SER69B, SER69C, THR101C, THR112B, THR112C, THR33B, THR72B, THR72C, THR74B, THR74C, THR75B, THR75C, THR85C, TRP113B, TRP113C, TRP26B, TRP26C, TRP67B, TRP68B, TRP68C, TYR103B, TYR103C, TYR62B, TYR78B, TYR78C, TYR82C, VAL106B, VAL106C, VAL110B, VAL110C, VAL115B, VAL115C, VAL70B, VAL76B, VAL76C, VAL84C, VAL91C, VAL93C, VAL94C, VAL95C, VAL97C
• B-D: ALA108B, ALA108D, ALA111B, ALA111D, GLY104B, GLY104D, GLY77B, GLY77D, GLY79B, GLY79D, ILE100B, ILE100D, PHE107B, PHE107D, THR112D, THR74B, THR74D, THR75B, THR75D, TYR78B, TYR78D, VAL115B, VAL115D, VAL76B, VAL76D
• B-E: ALA54B, ALA57B, ALA58B, ARG89B, ASN830E, ASP64B, ASP80B, CYS807E, CYS813E, CYS828E, CYS833E, GLU812E, GLY56B, GLY77B, GLY79B, GLY826E, ILE60B, LEU59B, LEU81B, LYS811E, LYS827E, LYS831E, LYS832E, MET829E, PRO55B, PRO83B, SER806E, SER810E, THR808E, THR809E, TRP814E, TYR78B, TYR82B, VAL84B
• C-D: ALA108C, ALA108D, ALA109C, ALA109D, ALA111C, ALA111D, ALA23D, ALA28D, ALA29D, ALA32D, ALA57D, ALA65C, ALA73C, ALA73D, ALA92D, ALA98D, ARG117C, ARG27D, ARG89D, ASP64C, ASP80C, ASP80D, CYS90D, GLN119C, GLU118C, GLU71C, GLU71D, GLY104C, GLY104D, GLY116C, GLY116D, GLY30D, GLY77C, GLY77D, GLY79C, GLY79D, GLY88D, GLY99C, GLY99D, HIS25D, ILE100C, ILE100D, LEU105D, LEU24D, LEU36C, LEU40C, LEU59C, LEU59D, LEU66C, LEU81C, LEU81D, LEU86D, MET96D, PHE107C, PHE107D, PHE114C, PHE114D, PRO63C, PRO83D, SER102D, SER69C, SER69D, THR101D, THR112C, THR112D, THR33C, THR72C, THR72D, THR74C, THR74D, THR75C, THR75D, THR85D, TRP113C, TRP113D, TRP26C, TRP26D, TRP67C, TRP68C, TRP68D, TYR103C, TYR103D, TYR62C, TYR78C, TYR78D, TYR82C, TYR82D, VAL106C, VAL106D, VAL110C, VAL110D, VAL115C, VAL115D, VAL70C, VAL76C, VAL76D, VAL84D, VAL91D, VAL93D, VAL94D, VAL95D, VAL97D
• C-E: ALA54C, ALA57C, ALA58C, ALA65C, ARG825E, ARG834E, ARG89C, ASP64C, ASP80C, CYS813E, CYS828E, CYS833E, CYS835E, GLY56C, GLY77C, GLY79C, GLY826E, ILE60C, LEU59C, LEU81C, LYS811E, LYS827E, PRO55C, PRO83C, SER810E, SER824E, SER837E, THR809E, THR85C, TRP67C, TRP68C, TRP814E, TYR78C, TYR82C, TYR836E, VAL84C
• D-E: ALA57D, ALA58D, ARG825E, ARG834E, ARG89D, ASP64D, ASP80D, CYS835E, GLY56D, GLY77D, GLY79D, GLY826E, LEU59D, LEU81D, LYS827E, MET829E, PHE802E, PRO55D, PRO83D, SER824E, SER837E, TYR78D, TYR82D, TYR836E, VAL76D, VAL84D