3B1K

crystal structure of dehydrogenese in the absence of copper

• Total interactions analyzed: 28
• Total true interactions: 16
• Strongest Interaction:
  • Chains: H-J
  • Int. Res.: 76
  • Norm. En. per Res.: -4.5593
• Hub Node: A(5)

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	0.0	6.1225	-77.9891	-71.8666	57	3	1	3813	0	19	11
A-C	-29.3508	-82.69	-190.133	-302.1739	75	14	2	7517	4	35	15
A-G	-103.022	-102.9671	-506.439	-712.4282	178	80	12	24112	16	37	26
A-H	-36.4958	-37.1248	-287.298	-360.9186	115	48	14	14531	3	38	50
A-J	0.0	-1.0145	-51.5361	-52.5506	38	16	0	2800	0	11	10
B-D	-29.6941	-92.5961	-170.155	-292.4452	76	21	2	7162	5	32	14
B-G	-20.5596	-29.9151	-303.434	-353.9087	117	31	15	14934	1	41	49
B-H	-93.9939	-144.3436	-368.899	-607.2364	178	80	12	22184	13	37	27
B-I	0.0	2.3602	-54.414	-52.0538	37	1	0	2245	0	12	8
C-H	-10.3727	0.0	-42.2498	-52.6225	33	4	0	1964	1	11	7
C-J	0.0	10.4934	-7.1982	3.2952	17	0	2	512	0	0	7
D-G	0.0	4.4262	-65.4626	-61.0364	39	11	0	2637	0	12	10
D-I	0.0	6.9831	-6.0594	0.9237	17	0	1	499	0	0	7
G-H	-24.9395	7.7302	-72.9026	-90.1119	52	8	2	3749	0	19	10
G-I	-38.0269	-121.235	-220.561	-379.8229	84	8	1	8013	10	37	16
H-J	-44.0785	-129.0888	-173.339	-346.5063	76	23	0	7520	6	35	15

Interface residues

• A-B: ALA205B, ALA44B, ARG19A, ARG289A, ARG289B, ARG41A, ARG41B, ARG55A, ARG55B, ASP280A, ASP280B, ASP287A, ASP287B, ASP292A, ASP50A, ASP50B, GLU48A, GLU48B, GLY290A, GLY54A, GLY54B, HIS45A, HIS45B, LEU281A, LEU281B, LEU283A, LEU283B, LEU46B, LEU53A, LEU53B, LYS277A, LYS277B, PHE288A, PHE288B, PRO240A, PRO240B, PRO282A, PRO282B, SER279A, SER279B, SER286A, SER286B, SER51A, SER51B, THR291A, THR291B, THR42B, TYR49A, TYR49B, TYR62A, TYR62B, VAL206A, VAL206B, VAL284A, VAL284B, VAL52A, VAL52B
• A-C: ALA123A, ALA153A, ALA193A, ALA201A, ALA215A, ALA216A, ALA218A, ALA234A, ALA67C, ALA68C, ARG12A, ARG189A, ARG196A, ARG200A, ARG236A, ARG80A, ASN318A, ASN64C, ASP187A, ASP197A, ASP59C, ASP66C, ASP74C, ASP75C, CYS155A, CYS61C, CYS70C, GLN188A, GLU54C, GLU63C, GLU69C, GLY100A, GLY11A, GLY214A, GLY58C, HIS182A, HIS195A, ILE13A, ILE190A, ILE233A, ILE72C, LEU186A, LEU198A, LEU71C, LYS110A, LYS126A, LYS217A, MET178A, PHE102A, PHE56C, PHE57C, PRO124A, PRO65C, SER154A, SER183A, SER194A, SER243A, SER62C, SER98A, THR122A, THR156A, THR157A, THR180A, THR185A, THR211A, THR212A, THR213A, THR37A, THR99A, TYR184A, TYR316A, TYR60C, TYR73C, VAL101A, VAL103A
• A-G: ALA201A, ALA201G, ALA203A, ALA203G, ALA204A, ALA204G, ALA205A, ALA205G, ALA216A, ALA216G, ALA234A, ALA234G, ALA314G, ARG196G, ARG199A, ARG199G, ARG200A, ARG200G, ARG202A, ARG202G, ARG236A, ARG236G, ARG289A, ARG289G, ASN207A, ASN207G, ASN231A, ASN231G, ASN241A, ASN241G, ASN318A, ASN318G, ASP192A, ASP192G, ASP197A, ASP197G, ASP246A, ASP246G, ASP280A, ASP280G, ASP287A, ASP287G, ASP298A, ASP298G, ASP306A, ASP306G, ASP308A, ASP308G, GLN188A, GLN188G, GLN250A, GLN250G, GLY176A, GLY176G, GLY228A, GLY228G, GLY232A, GLY232G, GLY307A, GLY307G, HIS182A, HIS182G, ILE173A, ILE174A, ILE174G, ILE208A, ILE208G, ILE233A, ILE233G, ILE296A, ILE313A, ILE313G, LEU198A, LEU198G, LEU226A, LEU230A, LEU230G, LEU235A, LEU235G, LEU247A, LEU247G, LEU281A, LEU281G, LEU283A, LEU283G, LEU301A, LEU301G, LEU303A, LEU303G, LEU309A, LEU309G, LYS175A, LYS175G, LYS217A, LYS217G, LYS227A, LYS227G, LYS229A, LYS229G, LYS311A, LYS311G, MET178A, MET178G, MET305A, MET305G, PHE288A, PHE288G, PRO210A, PRO210G, PRO238A, PRO238G, PRO240A, PRO240G, PRO282A, PRO282G, SER183A, SER183G, SER243A, SER243G, SER279A, SER279G, SER285A, SER285G, SER286A, SER286G, SER299A, SER299G, SER300A, SER300G, THR177A, THR177G, THR179A, THR179G, THR180A, THR180G, THR181A, THR181G, THR211A, THR211G, THR212A, THR212G, THR213A, THR213G, THR239A, THR239G, THR302A, THR302G, TRP315A, TRP315G, TYR184A, TYR184G, VAL206A, VAL206G, VAL209A, VAL209G, VAL237A, VAL237G, VAL242A, VAL242G, VAL244A, VAL244G, VAL245A, VAL245G, VAL248A, VAL248G, VAL249A, VAL249G, VAL251A, VAL251G, VAL284A, VAL284G, VAL297A, VAL304A, VAL304G, VAL310A, VAL310G, VAL312A, VAL312G
• A-H: ALA193A, ALA193H, ALA201A, ALA201H, ALA203A, ALA203H, ALA204A, ALA204H, ALA205A, ALA205H, ALA43A, ALA43H, ALA44A, ARG12A, ARG12H, ARG15A, ARG15H, ARG189A, ARG189H, ARG196A, ARG196H, ARG199A, ARG199H, ARG202A, ARG202H, ARG289A, ARG41A, ARG41H, ARG55A, ARG55H, ARG80H, ASN16A, ASN16H, ASN207A, ASN207H, ASN241A, ASN241H, ASN318A, ASN318H, ASN36A, ASN36H, ASP187A, ASP187H, ASP192A, ASP192H, ASP197A, ASP197H, ASP39A, ASP39H, ASP50A, ASP50H, GLN188A, GLN188H, GLU319A, GLU319H, GLU48A, GLU48H, GLY11A, GLY11H, GLY54A, GLY54H, HIS182A, HIS195A, HIS195H, HIS45A, HIS45H, ILE13A, ILE13H, ILE190A, ILE190H, ILE208A, LEU186A, LEU186H, LEU191A, LEU191H, LEU198A, LEU198H, LEU46A, LEU46H, LEU47H, LEU53A, LEU53H, PHE10A, PHE10H, PRO238A, PRO238H, PRO240A, PRO240H, SER183A, SER183H, SER194A, SER194H, SER38A, SER38H, SER51A, SER51H, THR185A, THR185H, THR239A, THR239H, THR37A, THR37H, THR42A, THR42H, TYR184A, TYR184H, TYR49A, TYR49H, TYR62A, VAL206A, VAL206H, VAL209A, VAL242A, VAL52A, VAL52H
• A-J: ALA40A, ALA43A, ALA67J, ALA68J, ARG189A, ARG41A, ARG80A, ASN35A, ASN36A, ASN64J, ASN65A, ASP39A, ASP59J, ASP66J, ASP79A, CYS70J, CYS78A, GLU54J, GLU63J, GLU64A, GLU69J, GLY58J, ILE190A, ILE76A, LEU186A, LEU191A, LEU71J, PHE56J, PHE57J, PRO55J, SER38A, THR37A, THR42A, THR53J, TYR60J, TYR62A, TYR73J, VAL77A
• B-D: ALA123B, ALA153B, ALA193B, ALA201B, ALA215B, ALA216B, ALA218B, ALA234B, ALA67D, ALA68D, ARG12B, ARG189B, ARG196B, ARG200B, ARG236B, ARG80B, ASN318B, ASN64D, ASP187B, ASP197B, ASP59D, ASP66D, ASP74D, ASP75D, CYS155B, CYS61D, CYS70D, GLN188B, GLU54D, GLU63D, GLU69D, GLY100B, GLY11B, GLY125B, GLY214B, GLY58D, HIS182B, HIS195B, ILE13B, ILE190B, ILE233B, ILE72D, LEU160B, LEU186B, LEU198B, LEU71D, LYS126B, LYS217B, MET178B, PHE102B, PHE56D, PHE57D, PRO124B, PRO65D, SER154B, SER183B, SER194B, SER243B, SER62D, SER98B, THR122B, THR156B, THR157B, THR180B, THR185B, THR211B, THR212B, THR213B, THR37B, THR53D, THR99B, TYR316B, TYR60D, TYR73D, VAL101B, VAL103B
• B-G: ALA193B, ALA193G, ALA201B, ALA201G, ALA203B, ALA203G, ALA204B, ALA204G, ALA205B, ALA205G, ALA40B, ALA43B, ALA43G, ALA44B, ALA44G, ARG12B, ARG12G, ARG15B, ARG15G, ARG189B, ARG189G, ARG196B, ARG196G, ARG199B, ARG199G, ARG200B, ARG200G, ARG202B, ARG202G, ARG236B, ARG236G, ARG41B, ARG41G, ARG55B, ARG55G, ARG80G, ASN16G, ASN207B, ASN207G, ASN241B, ASN241G, ASN318B, ASN318G, ASN36B, ASN36G, ASP187B, ASP187G, ASP192B, ASP192G, ASP197B, ASP197G, ASP39B, ASP39G, ASP50B, ASP50G, GLN188B, GLN188G, GLU319B, GLU319G, GLU48B, GLU48G, GLY11B, GLY11G, GLY54B, GLY54G, HIS195B, HIS195G, HIS45B, HIS45G, ILE190B, ILE190G, ILE208B, LEU186B, LEU186G, LEU191B, LEU191G, LEU198B, LEU198G, LEU46B, LEU46G, LEU47B, LEU53B, LEU53G, PHE10B, PHE10G, PRO238B, PRO238G, PRO240B, PRO240G, SER183B, SER183G, SER194B, SER194G, SER38B, SER38G, SER51B, SER51G, THR185B, THR185G, THR239B, THR239G, THR37B, THR37G, THR42B, THR42G, TYR184B, TYR184G, TYR49B, TYR49G, TYR62B, TYR62G, VAL206B, VAL206G, VAL209G, VAL242B, VAL52B, VAL52G
• B-H: ALA201B, ALA201H, ALA203B, ALA203H, ALA204B, ALA204H, ALA205B, ALA205H, ALA216B, ALA216H, ALA220B, ALA234B, ALA234H, ALA314B, ALA314H, ARG196H, ARG199B, ARG199H, ARG200B, ARG200H, ARG202B, ARG202H, ARG236B, ARG236H, ARG289B, ARG289H, ASN207B, ASN207H, ASN231B, ASN231H, ASN241B, ASN241H, ASN318B, ASN318H, ASP192B, ASP192H, ASP197B, ASP197H, ASP246B, ASP246H, ASP280B, ASP280H, ASP287B, ASP287H, ASP298B, ASP298H, ASP306B, ASP306H, ASP308B, ASP308H, GLN188B, GLN188H, GLN250B, GLN250H, GLY176B, GLY176H, GLY228B, GLY228H, GLY232B, GLY232H, GLY307B, GLY307H, HIS182B, HIS182H, ILE173B, ILE174B, ILE174H, ILE208B, ILE208H, ILE233B, ILE233H, ILE296B, ILE313B, ILE313H, LEU198B, LEU198H, LEU226B, LEU230B, LEU230H, LEU235B, LEU235H, LEU247B, LEU247H, LEU281B, LEU281H, LEU283B, LEU283H, LEU301B, LEU301H, LEU303B, LEU303H, LEU309B, LEU309H, LYS175B, LYS175H, LYS217B, LYS217H, LYS227B, LYS229B, LYS229H, LYS311B, LYS311H, MET178B, MET178H, MET305B, MET305H, PHE288B, PHE288H, PRO210B, PRO210H, PRO238B, PRO238H, PRO240B, PRO240H, PRO282B, PRO282H, SER183B, SER183H, SER243B, SER243H, SER279B, SER279H, SER285B, SER285H, SER286B, SER286H, SER299B, SER300B, SER300H, THR177B, THR177H, THR179B, THR179H, THR180B, THR180H, THR181B, THR181H, THR211B, THR211H, THR212B, THR212H, THR213H, THR239B, THR239H, THR257B, THR302B, THR302H, TRP315B, TRP315H, TYR184B, TYR184H, TYR316B, VAL206B, VAL206H, VAL209B, VAL209H, VAL237B, VAL237H, VAL242B, VAL242H, VAL244B, VAL244H, VAL245B, VAL245H, VAL248B, VAL248H, VAL249B, VAL249H, VAL251H, VAL284B, VAL284H, VAL297B, VAL304B, VAL304H, VAL310B, VAL310H, VAL312B, VAL312H
• B-I: ALA193B, ALA40B, ALA43B, ALA67I, ALA68I, ARG189B, ARG41B, ARG80B, ASN35B, ASN36B, ASN64I, ASP39B, ASP63B, ASP66I, ASP79B, CYS78B, GLU54I, GLU63I, GLU64B, GLU69I, GLY58I, ILE190B, ILE76B, LEU186B, LEU191B, LEU46B, LEU71I, PHE56I, PHE57I, PRO55I, SER38B, THR37B, THR42B, TYR60I, TYR62B, TYR73I, VAL77B
• C-H: ALA193H, ALA40H, ALA43H, ALA67C, ALA68C, ARG189H, ARG41H, ARG80H, ASN36H, ASN64C, ASN65H, ASP39H, ASP66C, ASP79H, CYS78H, GLU54C, GLU64H, GLU69C, ILE190H, ILE76H, LEU186H, LEU191H, LEU71C, PHE56C, PHE57C, PRO55C, SER38H, THR37H, THR42H, TYR60C, TYR62H, TYR73C, VAL77H
• C-J: ALA67C, ALA67J, ALA68C, ALA68J, ASN64C, ASN64J, ASP66C, ASP66J, GLU63C, GLU63J, GLU69C, GLU69J, LEU71C, LEU71J, PRO65C, TYR60C, TYR60J
• D-G: ALA193G, ALA40G, ALA43G, ALA67D, ALA68D, ARG189G, ARG41G, ARG80G, ASN35G, ASN36G, ASN64D, ASN65G, ASP39G, ASP59D, ASP63G, ASP66D, ASP79G, CYS70D, CYS78G, GLU54D, GLU64G, GLU69D, ILE190G, ILE76G, LEU186G, LEU191G, LEU46G, LEU71D, PHE56D, PHE57D, PRO55D, SER38G, THR37G, THR42G, THR53D, TYR60D, TYR62G, TYR73D, VAL77G
• D-I: ALA67D, ALA67I, ALA68D, ALA68I, ASN64D, ASN64I, ASP66D, ASP66I, GLU63D, GLU63I, GLU69D, GLU69I, LEU71D, LEU71I, PRO65I, TYR60D, TYR60I
• G-H: ALA205G, ARG12H, ARG19G, ARG289G, ARG289H, ARG41G, ARG41H, ARG55G, ARG55H, ASP280G, ASP287G, ASP287H, ASP50G, ASP50H, GLU48G, GLU48H, GLY54G, GLY54H, HIS45G, HIS45H, LEU281G, LEU281H, LEU283G, LEU283H, LEU46G, LEU46H, LEU53G, LEU53H, LYS277G, LYS277H, PHE288G, PHE288H, PRO240G, PRO282G, PRO282H, SER279H, SER285G, SER285H, SER286G, SER286H, SER51G, SER51H, THR291H, THR42G, TYR49G, TYR49H, VAL206G, VAL206H, VAL284G, VAL284H, VAL52G, VAL52H
• G-I: ALA123G, ALA153G, ALA193G, ALA201G, ALA215G, ALA216G, ALA218G, ALA234G, ALA67I, ALA68I, ARG12G, ARG189G, ARG196G, ARG200G, ARG236G, ARG80G, ASN158G, ASN318G, ASN64I, ASP187G, ASP197G, ASP59I, ASP66I, ASP74I, ASP75I, CYS155G, CYS61I, CYS70I, GLN188G, GLU54I, GLU63I, GLU69I, GLY100G, GLY11G, GLY125G, GLY214G, GLY58I, HIS182G, HIS195G, ILE13G, ILE190G, ILE233G, ILE72I, LEU160G, LEU186G, LEU198G, LEU235G, LEU71I, LYS110G, LYS126G, LYS217G, MET178G, PHE102G, PHE56I, PHE57I, PRO124G, PRO55I, PRO65I, SER154G, SER183G, SER194G, SER243G, SER62I, SER98G, THR104G, THR122G, THR156G, THR157G, THR180G, THR181G, THR185G, THR211G, THR212G, THR213G, THR37G, THR99G, TYR184G, TYR316G, TYR60I, TYR73I, VAL101G, VAL103G, VAL237G, VAL245G
• H-J: ALA123H, ALA153H, ALA193H, ALA201H, ALA215H, ALA216H, ALA218H, ALA234H, ALA67J, ALA68J, ARG12H, ARG189H, ARG196H, ARG200H, ARG236H, ARG80H, ASN158H, ASN318H, ASN64J, ASP187H, ASP197H, ASP66J, ASP74J, ASP75J, CYS155H, CYS61J, CYS70J, GLN188H, GLU54J, GLU63J, GLU69J, GLY100H, GLY11H, GLY214H, GLY58J, HIS182H, HIS195H, ILE13H, ILE190H, ILE233H, ILE72J, LEU186H, LEU198H, LEU235H, LEU71J, LYS126H, LYS217H, MET178H, PHE102H, PHE56J, PHE57J, PRO124H, PRO55J, PRO65J, SER154H, SER183H, SER194H, SER243H, SER98H, THR122H, THR156H, THR157H, THR180H, THR185H, THR211H, THR212H, THR213H, THR37H, THR53J, THR99H, TYR184H, TYR316H, TYR60J, TYR73J, VAL101H, VAL103H