3NNE

crystal structure of choline oxidase s101a mutant

• Total interactions analyzed: 28
• Total true interactions: 11
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 136
  • Norm. En. per Res.: -3.1237
• 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
A-B	-30.7443	-125.6393	-223.966	-380.3496	138	5	0	9967	10	84	85
B-C	0.0	36.5627	-148.948	-112.3853	94	3	0	6309	2	38	58
B-H	0.0	7.6313	-0.3121	7.3192	4	0	0	30	0	7	5
C-D	-40.2142	-145.5136	-239.09	-424.8178	136	14	4	10796	9	92	91
C-F	0.0	-42.8229	-45.1831	-88.0061	47	1	0	1900	2	36	53
C-G	0.0	0.0	-4.2632	-4.2632	13	0	0	189	0	5	6
D-E	0.0	1.4685	-9.9461	-8.4776	21	0	0	627	0	6	9
D-F	0.0	6.4865	-31.4641	-24.9776	45	0	2	1853	0	20	21
E-F	-64.5634	-122.6647	153.325	-33.9031	157	62	3	10915	10	87	86
F-G	0.0	37.7461	-150.604	-112.8579	90	3	0	5998	1	36	55
G-H	-34.4166	-145.3328	-220.95	-400.6995	144	16	4	10416	10	88	90

Interface residues

• A-B: ALA252A, ALA252B, ALA325A, ALA325B, ARG231A, ARG231B, ARG233A, ARG233B, ARG363A, ARG363B, ARG391A, ARG391B, ARG393A, ARG393B, ARG396A, ARG396B, ARG60A, ARG60B, ARG86A, ARG86B, ASN360A, ASN360B, ASN371A, ASN371B, ASN462A, ASN462B, ASN5A, ASN5B, ASP250A, ASP250B, ASP358A, ASP358B, ASP394A, ASP394B, ASP397A, ASP397B, ASP4A, ASP4B, ASP70A, ASP70B, ASP72A, ASP72B, GLN316A, GLU370A, GLU370B, GLU54B, GLU63A, GLU63B, GLU66A, GLU66B, GLY254A, GLY254B, GLY293A, GLY293B, GLY365A, GLY365B, GLY372B, GLY68A, GLY68B, HIS255A, HIS255B, HIS257A, HIS257B, HIS292A, HIS292B, HIS364A, HIS364B, ILE248A, LEU280A, LEU280B, LEU362A, LEU362B, LEU64B, LEU65A, LEU65B, LYS398A, LYS398B, LYS459B, LYS91A, LYS91B, MET323A, MET323B, MET359A, MET359B, MET400A, MET400B, MET62A, MET62B, PHE253A, PHE253B, PHE357A, PHE357B, PHE395A, PHE395B, PHE84A, PHE84B, PRO356A, PRO356B, PRO367A, PRO47A, PRO74A, PRO74B, SER251A, SER251B, SER374A, SER392A, SER392B, SER67A, SER67B, SER83A, SER83B, THR256A, THR256B, THR361A, THR361B, THR368A, THR368B, THR369A, THR369B, TRP330A, TRP330B, TRP331A, TRP331B, TRP71A, TRP71B, TYR366A, TYR366B, TYR465B, TYR69A, TYR69B, TYR73B, VAL249A, VAL249B, VAL314A, VAL324A, VAL324B, VAL355A, VAL355B
• B-C: ALA126B, ALA126C, ALA128B, ALA128C, ALA129B, ALA129C, ALA142B, ALA142C, ALA146B, ALA146C, ALA177B, ALA177C, ALA182B, ALA182C, ARG109B, ARG109C, ARG181B, ARG181C, ASN125B, ASN125C, ASN185B, ASN185C, ASN192B, ASN192C, ASP113B, ASP113C, ASP141B, ASP141C, ASP145B, ASP145C, ASP172C, ASP341B, ASP341C, ASP344B, ASP344C, CYS174B, CYS174C, GLN176B, GLN176C, GLU110B, GLU110C, GLU127B, GLU127C, GLU175B, GLU175C, GLY143B, GLY143C, GLY178B, GLY178C, GLY187B, GLY187C, GLY342B, GLY342C, HIS148B, HIS148C, HIS149B, HIS149C, ILE179B, ILE179C, LEU112B, LEU132B, LEU132C, LEU343B, LEU343C, LYS134B, LYS134C, LYS183B, LYS183C, PRO131B, PRO131C, PRO144B, PRO144C, PRO147B, PRO147C, PRO180B, PRO180C, PRO338B, PRO338C, THR186B, THR186C, THR188B, THR188C, THR189B, THR189C, TRP106B, TRP106C, TRP130B, TRP130C, TYR133B, TYR133C, VAL190B, VAL190C, VAL191B, VAL191C
• B-H: ALA239H, ASP240H, GLU220B, PRO217B
• C-D: ALA252C, ALA252D, ALA325C, ALA325D, ALA88C, ALA88D, ARG231C, ARG231D, ARG233C, ARG233D, ARG363C, ARG363D, ARG391C, ARG391D, ARG393C, ARG393D, ARG396C, ARG396D, ARG60C, ARG60D, ARG86C, ARG86D, ASN360C, ASN360D, ASN371C, ASN371D, ASN5C, ASN5D, ASP250C, ASP250D, ASP358C, ASP358D, ASP394C, ASP394D, ASP397C, ASP397D, ASP4C, ASP4D, ASP70C, ASP70D, ASP72C, ASP72D, GLN234D, GLU370C, GLU370D, GLU54C, GLU54D, GLU63C, GLU63D, GLU66C, GLU66D, GLU7D, GLY254C, GLY254D, GLY293C, GLY293D, GLY365C, GLY365D, GLY68C, GLY68D, HIS255C, HIS255D, HIS257C, HIS292C, HIS292D, HIS364C, HIS364D, LEU280C, LEU280D, LEU362C, LEU362D, LEU390C, LEU390D, LEU64C, LEU64D, LEU65C, LEU65D, LYS398C, LYS398D, LYS459C, LYS91C, LYS91D, MET323C, MET323D, MET359C, MET359D, MET400C, MET400D, MET62C, MET62D, PHE253C, PHE253D, PHE357C, PHE357D, PHE395C, PHE395D, PHE84C, PHE84D, PRO356C, PRO356D, PRO47C, PRO47D, PRO74C, PRO74D, SER251C, SER251D, SER354D, SER392C, SER392D, SER67C, SER67D, SER83C, SER83D, THR256C, THR256D, THR361C, THR361D, THR368C, THR368D, TRP330C, TRP330D, TRP61C, TRP61D, TRP71C, TRP71D, TYR366C, TYR366D, TYR465C, TYR465D, TYR69C, TYR69D, VAL249C, VAL324C, VAL324D, VAL355C, VAL355D
• C-F: ALA117F, ALA239C, ALA261C, ARG12C, ARG241C, ARG242C, ARG258C, ARG262C, ARG345F, ARG383F, ARG385F, ARG415F, ASP11C, ASP238C, ASP240C, ASP247C, ASP341F, ASP344F, ASP408F, ASP450F, ASP4F, GLN454F, GLU114F, GLU13C, GLU295C, GLU340F, GLU410F, GLU451F, GLU479F, GLU505F, GLU76C, GLY245C, GLY411F, HIS257C, HIS412F, LEU259C, LYS118F, MET480F, PRO409F, PRO77C, SER10C, THR244C, THR256C, THR260C, TYR119F, VAL236C, VAL246C
• C-G: ALA37C, ALA434G, ARG527C, ASN263C, ASP35C, GLN176G, GLN321G, GLU435G, LEU525C, LYS320G, PRO431G, SER528C, VAL38C
• D-E: ALA177D, ALA432D, ALA434D, ARG458E, ASN80E, ASP172D, ASP455E, GLN176D, GLN321D, GLN430D, GLN78E, GLU435D, GLU451E, GLU79E, GLY81E, LYS320D, LYS459E, PHE84E, PRO431D, PRO77E, SER83E
• D-F: ALA286F, ALA287F, ALA290F, ALA447D, ARG389F, ARG391F, ARG404F, ARG439D, ASN371D, ASN80F, ASP299F, ASP4F, GLN321D, GLN448D, GLN78F, GLU291F, GLU305F, GLU318D, GLU370D, GLU435D, GLU440D, GLU446D, GLU76F, GLU79F, GLY293F, GLY438D, GLY444D, HIS288F, HIS292F, LEU289F, LEU441D, LYS320D, MET400F, PHE317D, PRO285F, PRO301F, PRO322D, PRO367D, PRO409F, PRO77D, PRO77F, THR369D, THR437D, VAL296F, VAL445D
• E-F: ALA252E, ALA252F, ALA261F, ALA325E, ALA325F, ALA88F, ARG231E, ARG231F, ARG233E, ARG233F, ARG242F, ARG258F, ARG363E, ARG363F, ARG391E, ARG391F, ARG393E, ARG393F, ARG396E, ARG396F, ARG60E, ARG60F, ARG86E, ARG86F, ASN360E, ASN360F, ASN371F, ASN462E, ASN462F, ASN5E, ASN5F, ASP238F, ASP247F, ASP250E, ASP250F, ASP358E, ASP358F, ASP394E, ASP394F, ASP397E, ASP397F, ASP4E, ASP4F, ASP70E, ASP70F, ASP72E, ASP72F, CYS243F, GLN234F, GLN316E, GLU370E, GLU370F, GLU54F, GLU63E, GLU63F, GLU66E, GLU66F, GLY245F, GLY254E, GLY254F, GLY293E, GLY293F, GLY365E, GLY365F, GLY372F, GLY68E, GLY68F, HIS255E, HIS255F, HIS257E, HIS257F, HIS292E, HIS292F, HIS364E, HIS364F, HIS3E, ILE17F, ILE248E, LEU235F, LEU259F, LEU280E, LEU280F, LEU362E, LEU362F, LEU64E, LEU64F, LEU65E, LEU65F, LYS398E, LYS398F, LYS459E, LYS459F, LYS91E, LYS91F, MET359E, MET359F, MET400E, MET400F, MET62E, MET62F, PHE237F, PHE253E, PHE253F, PHE357E, PHE357F, PHE395E, PHE395F, PHE84E, PHE84F, PRO356E, PRO356F, PRO367E, PRO367F, PRO47E, PRO74E, PRO74F, SER251E, SER251F, SER374E, SER392E, SER392F, SER67E, SER67F, SER83E, SER83F, THR244F, THR256E, THR256F, THR260F, THR361E, THR361F, THR368E, THR368F, THR369E, THR369F, TRP330E, TRP330F, TRP331E, TRP331F, TRP61F, TRP71E, TRP71F, TYR366E, TYR366F, TYR465F, TYR69E, TYR69F, TYR73E, VAL236F, VAL246F, VAL249E, VAL249F, VAL265F, VAL314E, VAL324F, VAL355E, VAL355F
• F-G: ALA126F, ALA126G, ALA128F, ALA128G, ALA129F, ALA129G, ALA142F, ALA142G, ALA146F, ALA146G, ALA177G, ALA182F, ALA182G, ARG109F, ARG109G, ARG181F, ARG181G, ASN125F, ASN125G, ASN185G, ASN192F, ASN192G, ASP113F, ASP113G, ASP141F, ASP141G, ASP145F, ASP145G, ASP341F, ASP341G, ASP344F, ASP344G, CYS174G, GLN176F, GLN176G, GLU110F, GLU110G, GLU127F, GLU127G, GLU175F, GLU175G, GLY143F, GLY143G, GLY178F, GLY178G, GLY187F, GLY187G, GLY342F, GLY342G, HIS148F, HIS148G, HIS149F, HIS149G, ILE179G, LEU112F, LEU112G, LEU132F, LEU132G, LEU343F, LEU343G, LYS134F, LYS134G, LYS183F, LYS183G, PRO131F, PRO131G, PRO144F, PRO144G, PRO147F, PRO147G, PRO180F, PRO180G, PRO338F, PRO338G, THR186F, THR186G, THR188F, THR188G, THR189F, THR189G, TRP106F, TRP106G, TRP130F, TRP130G, TYR133F, TYR133G, VAL190F, VAL190G, VAL191F, VAL191G
• G-H: ALA252G, ALA252H, ALA325G, ALA325H, ALA88H, ARG231G, ARG231H, ARG233G, ARG233H, ARG363G, ARG363H, ARG391G, ARG391H, ARG393G, ARG393H, ARG396G, ARG396H, ARG60G, ARG60H, ARG86G, ARG86H, ASN360G, ASN360H, ASN371G, ASN371H, ASN462G, ASN5G, ASN5H, ASP250G, ASP250H, ASP358G, ASP358H, ASP394G, ASP394H, ASP397G, ASP397H, ASP4G, ASP4H, ASP70G, ASP70H, ASP72G, ASP72H, GLN234H, GLU370G, GLU370H, GLU54G, GLU54H, GLU63G, GLU63H, GLU66G, GLU66H, GLY254G, GLY254H, GLY293G, GLY293H, GLY365G, GLY365H, GLY372G, GLY372H, GLY68G, GLY68H, HIS255G, HIS255H, HIS257G, HIS257H, HIS292G, HIS292H, HIS364G, HIS364H, LEU280G, LEU280H, LEU362G, LEU362H, LEU390G, LEU390H, LEU64G, LEU64H, LEU65G, LEU65H, LYS398G, LYS398H, LYS459G, LYS91G, LYS91H, MET323G, MET323H, MET359G, MET359H, MET400G, MET400H, MET62G, MET62H, PHE253G, PHE253H, PHE357G, PHE357H, PHE395G, PHE395H, PHE84G, PHE84H, PRO356G, PRO356H, PRO47G, PRO47H, PRO74G, PRO74H, SER251G, SER251H, SER354G, SER354H, SER392G, SER392H, SER67G, SER67H, SER83G, SER83H, THR256G, THR256H, THR361G, THR361H, THR368G, THR368H, THR369G, THR369H, TRP330G, TRP330H, TRP331G, TRP61G, TRP71G, TRP71H, TYR366G, TYR366H, TYR465G, TYR465H, TYR69G, TYR69H, TYR73G, TYR73H, VAL249G, VAL249H, VAL324G, VAL324H, VAL355G, VAL355H