1XDY

structural and biochemical identification of a novel bacterial oxidoreductase, w-containing cofactor

• Total interactions analyzed: 45
• Total true interactions: 12
• Strongest Interaction:
  • Chains: C-E
  • Int. Res.: 69
  • Norm. En. per Res.: -2.8034
• Hub Node: A(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-C	-25.8144	-43.0924	-122.292	-191.1987	71	9	3	5556	2	15	14
A-D	-17.683	-37.8458	-115.886	-171.4148	71	7	3	5516	3	14	13
A-I	0.0	0.0	-22.3442	-22.3442	37	1	0	1373	0	6	4
B-D	-12.2016	-38.9563	-117.129	-168.2869	70	9	2	5526	0	19	17
B-E	-7.5576	-28.3374	-127.244	-163.139	73	4	3	5823	1	15	14
C-E	-39.821	-36.6144	-116.999	-193.4343	69	9	2	5305	2	17	15
C-G	0.0	0.0	-30.0435	-30.0435	37	1	1	1453	0	5	3
F-H	-14.7791	-30.797	-132.009	-177.5851	77	10	3	6142	1	18	15
F-I	-10.4848	-36.0184	-123.361	-169.8642	71	14	3	5610	2	16	14
G-I	0.0	-34.8355	-119.854	-154.6895	68	8	3	5358	1	16	14
G-J	-33.7359	-24.7801	-113.317	-171.833	71	4	3	5583	0	13	13
H-J	-18.7286	-31.4201	-113.626	-163.7748	73	9	3	5456	1	18	15

Interface residues

• A-C: ALA134A, ALA140A, ALA249C, ALA274C, ALA278C, ARG150A, ARG165C, ARG216A, ARG218A, ARG282C, ASN224A, ASN236C, ASN238C, ASP149A, ASP242C, ASP275C, ASP285C, GLN147A, GLN148A, GLN248C, GLU136A, GLU142A, GLU162A, GLU217A, GLY146A, GLY153A, GLY155A, GLY163A, GLY272C, GLY283C, GLY74A, ILE138A, ILE212A, LEU156A, LEU214A, LEU225A, LEU268C, LEU269C, LEU280C, LEU284C, LEU286C, LYS157A, LYS213A, LYS71A, MET144A, PHE135A, PHE270C, PRO141A, PRO145A, PRO159A, PRO219A, PRO220A, PRO239C, PRO266C, SER211A, SER247C, SER279C, SER73A, THR137A, THR215A, THR221A, THR267C, TYR132A, TYR139A, TYR158A, TYR240C, TYR281C, VAL133A, VAL161A, VAL210A, VAL241C
• A-D: ALA134D, ALA140D, ALA249A, ALA274A, ALA278A, ARG150D, ARG165A, ARG216D, ARG218D, ARG282A, ASN224D, ASN236A, ASN238A, ASP149D, ASP242A, ASP275A, ASP285A, GLN147D, GLN148D, GLN248A, GLU136D, GLU142D, GLU162D, GLU217D, GLY146D, GLY153D, GLY155D, GLY163D, GLY272A, GLY283A, HIS243A, ILE138D, ILE212D, LEU156D, LEU214D, LEU225D, LEU268A, LEU269A, LEU280A, LEU284A, LEU286A, LYS157D, LYS213D, LYS71D, MET144D, PHE135D, PHE270A, PRO141D, PRO145D, PRO159D, PRO219D, PRO220D, PRO239A, PRO266A, SER211D, SER247A, SER279A, SER73D, THR137D, THR215D, THR221D, THR267A, TYR132D, TYR139D, TYR158D, TYR240A, TYR281A, VAL133D, VAL161D, VAL210D, VAL241A
• A-I: ALA184A, ALA19A, ALA37I, ARG264I, ARG89A, ASN30I, ASN31I, ASP38I, ASP66A, ASP83A, ASP85A, ASP86A, GLN263I, GLN265I, GLN29I, GLU95I, GLY61A, HIS84A, ILE97I, LEU32I, LEU34I, LYS18A, LYS24I, LYS64A, PHE253I, PRO111I, PRO187A, PRO266I, PRO33I, PRO36I, PRO67A, SER256I, SER62A, THR35I, THR65A, TRP68A, TYR181I
• B-D: ALA134B, ALA140B, ALA249D, ALA274D, ALA278D, ARG150B, ARG165D, ARG216B, ARG218B, ARG282D, ASN224B, ASN236D, ASN238D, ASP149B, ASP242D, ASP275D, ASP285D, GLN147B, GLN148B, GLN248D, GLU136B, GLU142B, GLU162B, GLU217B, GLY146B, GLY153B, GLY155B, GLY163B, GLY272D, GLY283D, GLY74B, ILE138B, ILE212B, LEU156B, LEU214B, LEU225B, LEU268D, LEU269D, LEU280D, LEU284D, LYS157B, LYS213B, LYS71B, PHE135B, PHE270D, PRO141B, PRO159B, PRO219B, PRO220B, PRO239D, PRO266D, SER211B, SER247D, SER279D, SER73B, THR137B, THR215B, THR221B, THR250D, THR267D, TYR132B, TYR139B, TYR158B, TYR240D, TYR281D, VAL133B, VAL161B, VAL210B, VAL237D, VAL241D
• B-E: ALA134E, ALA140E, ALA249B, ALA274B, ALA278B, ARG150E, ARG165B, ARG216E, ARG218E, ARG282B, ASN236B, ASN238B, ASN271B, ASP149E, ASP242B, ASP275B, ASP285B, GLN147E, GLN148E, GLN248B, GLU136E, GLU142E, GLU162E, GLU217E, GLY146E, GLY153E, GLY155E, GLY163E, GLY272B, GLY283B, GLY74E, ILE138E, ILE212E, LEU156E, LEU214E, LEU225E, LEU268B, LEU269B, LEU280B, LEU284B, LEU286B, LEU70E, LYS157E, LYS213E, LYS71E, MET144E, PHE135E, PHE270B, PRO141E, PRO159E, PRO219E, PRO220E, PRO239B, PRO266B, SER211E, SER247B, SER279B, SER73E, THR137E, THR215E, THR221E, THR267B, THR69E, TYR132E, TYR139E, TYR158E, TYR240B, TYR273B, TYR281B, VAL133E, VAL161E, VAL210E, VAL241B
• C-E: ALA134C, ALA249E, ALA274E, ALA278E, ARG150C, ARG165E, ARG216C, ARG218C, ARG282E, ASN236E, ASN238E, ASP149C, ASP242E, ASP275E, ASP285E, GLN147C, GLN148C, GLN248E, GLU136C, GLU142C, GLU162C, GLU217C, GLY146C, GLY153C, GLY155C, GLY163C, GLY272E, GLY283E, ILE138C, ILE209C, ILE212C, LEU156C, LEU214C, LEU225C, LEU268E, LEU269E, LEU280E, LEU284E, LEU70C, LYS157C, LYS213C, LYS71C, MET144C, PHE135C, PHE270E, PRO141C, PRO145C, PRO159C, PRO219C, PRO220C, PRO239E, PRO266E, SER211C, SER247E, SER279E, SER73C, THR137C, THR215C, THR221C, THR267E, TYR132C, TYR139C, TYR158C, TYR240E, TYR281E, VAL133C, VAL161C, VAL210C, VAL241E
• C-G: ALA26C, ALA27C, ALA57G, ALA58G, ALA60G, ASN30C, ASN31C, ASN59G, ASP55G, ASP66G, GLN143G, GLN188G, GLN29C, GLU142G, GLU21C, GLY61G, ILE97C, LEU32C, LEU34C, LEU63G, LYS183G, LYS24C, LYS64G, MET144G, PHE22C, PHE49G, PRO145G, PRO186G, PRO187G, PRO25C, PRO33C, PRO67G, SER23C, SER41G, SER62G, THR65G, TRP28C
• F-H: ALA134F, ALA140F, ALA249H, ALA274H, ALA278H, ARG150F, ARG165H, ARG216F, ARG218F, ARG282H, ASN224F, ASN236H, ASN238H, ASN271H, ASP149F, ASP242H, ASP275H, ASP285H, GLN147F, GLN148F, GLN248H, GLU136F, GLU142F, GLU162F, GLU217F, GLU48F, GLY146F, GLY153F, GLY155F, GLY163F, GLY272H, GLY283H, GLY74F, ILE138F, ILE209F, ILE212F, ILE72F, LEU156F, LEU214F, LEU225F, LEU268H, LEU269H, LEU280H, LEU284H, LEU286H, LEU70F, LYS157F, LYS213F, LYS71F, MET144F, PHE135F, PHE270H, PRO141F, PRO145F, PRO159F, PRO219F, PRO220F, PRO239H, PRO266H, SER211F, SER247H, SER279H, SER73F, THR137F, THR215F, THR221F, THR267H, THR69F, TYR132F, TYR139F, TYR158F, TYR240H, TYR281H, VAL133F, VAL161F, VAL210F, VAL241H
• F-I: ALA134I, ALA140I, ALA249F, ALA274F, ALA278F, ARG150I, ARG216I, ARG218I, ARG282F, ASN236F, ASN238F, ASP149I, ASP242F, ASP275F, ASP285F, GLN147I, GLN148I, GLN248F, GLU136I, GLU142I, GLU162I, GLU217I, GLY146I, GLY153I, GLY155I, GLY163I, GLY272F, GLY283F, GLY74I, ILE138I, ILE212I, LEU156I, LEU214I, LEU225I, LEU268F, LEU269F, LEU280F, LEU284F, LEU286F, LYS157I, LYS213I, LYS71I, MET144I, PHE135I, PHE270F, PRO141I, PRO145I, PRO159I, PRO219I, PRO220I, PRO239F, PRO266F, SER211I, SER247F, SER279F, SER73I, THR137I, THR215I, THR221I, THR250F, THR267F, TYR132I, TYR139I, TYR158I, TYR240F, TYR281F, VAL133I, VAL161I, VAL210I, VAL237F, VAL241F
• G-I: ALA134G, ALA140G, ALA249I, ALA274I, ALA278I, ARG150G, ARG216G, ARG218G, ARG282I, ASN224G, ASN236I, ASN238I, ASP149G, ASP242I, ASP275I, ASP285I, GLN147G, GLN148G, GLN248I, GLU136G, GLU142G, GLU162G, GLU217G, GLY146G, GLY153G, GLY155G, GLY163G, GLY272I, GLY283I, ILE212G, LEU156G, LEU214G, LEU225G, LEU268I, LEU269I, LEU280I, LEU284I, LEU70G, LYS157G, LYS213G, LYS71G, MET144G, PHE135G, PHE270I, PRO141G, PRO159G, PRO219G, PRO220G, PRO239I, PRO266I, SER211G, SER247I, SER279I, SER73G, THR215G, THR221G, THR250I, THR267I, TYR132G, TYR139G, TYR158G, TYR240I, TYR281I, VAL133G, VAL161G, VAL210G, VAL237I, VAL241I
• G-J: ALA134J, ALA140J, ALA249G, ALA274G, ALA278G, ARG150J, ARG165G, ARG216J, ARG218J, ARG282G, ASN236G, ASN238G, ASN271G, ASP149J, ASP242G, ASP275G, ASP285G, GLN147J, GLN148J, GLN248G, GLU136J, GLU142J, GLU162J, GLU217J, GLY146J, GLY153J, GLY155J, GLY163J, GLY272G, GLY283G, ILE138J, ILE212J, LEU156J, LEU214J, LEU225J, LEU268G, LEU269G, LEU280G, LEU284G, LEU286G, LEU70J, LYS157J, LYS213J, LYS71J, MET144J, PHE135J, PHE270G, PRO141J, PRO145J, PRO159J, PRO219J, PRO220J, PRO239G, PRO266G, SER211J, SER247G, SER279G, SER73J, THR215J, THR221J, THR267G, THR69J, TYR132J, TYR139J, TYR158J, TYR240G, TYR281G, VAL133J, VAL161J, VAL210J, VAL241G
• H-J: ALA134H, ALA249J, ALA274J, ALA278J, ARG150H, ARG165J, ARG216H, ARG218H, ARG282J, ASN224H, ASN236J, ASN238J, ASP149H, ASP242J, ASP275J, ASP285J, GLN147H, GLN148H, GLN248J, GLU136H, GLU142H, GLU162H, GLU217H, GLY146H, GLY153H, GLY155H, GLY163H, GLY272J, GLY283J, GLY74H, ILE138H, ILE212H, LEU156H, LEU214H, LEU225H, LEU268J, LEU269J, LEU280J, LEU284J, LEU70H, LYS131J, LYS157H, LYS213H, LYS71H, MET144H, PHE135H, PHE270J, PRO141H, PRO159H, PRO219H, PRO220H, PRO239J, PRO266J, SER211H, SER247J, SER279J, SER73H, THR137H, THR215H, THR221H, THR250J, THR267J, THR69H, TYR132H, TYR139H, TYR158H, TYR240J, TYR281J, VAL133H, VAL161H, VAL210H, VAL237J, VAL241J