3K1Y

x-ray structure of oxidoreductase from corynebacterium diphtheriae. orthorombic crystal form, northeast structural genomics consortium target cdr100d

• Total interactions analyzed: 15
• Total true interactions: 8
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 91
  • Norm. En. per Res.: -3.1773
• 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-B	-83.5571	-4.9165	-200.664	-289.1376	91	12	3	8449	0	10	10
A-C	-7.2653	-3.0707	-93.063	-103.399	46	5	8	3955	0	16	17
A-F	0.0	80.0169	-108.964	-28.9471	61	8	1	5225	0	9	16
B-C	0.0	82.9766	-104.786	-21.8094	61	7	1	5041	0	8	16
B-F	-2.3344	0.0	-77.9851	-80.3195	43	4	5	3533	0	15	14
C-D	-53.5408	25.8053	-154.137	-181.8725	79	5	5	6320	0	25	31
C-F	-69.3774	-4.2815	-195.594	-269.2529	85	8	3	8364	0	10	10
D-E	0.0	61.3047	-101.647	-40.3423	61	4	1	4960	0	11	16

Interface residues

• A-B: ALA105A, ALA105B, ALA129A, ALA129B, ALA56A, ALA56B, ALA88A, ALA88B, ARG121A, ARG121B, ARG60B, ASP102A, ASP102B, ASP104A, ASP104B, ASP99A, ASP99B, GLU48A, GLU48B, GLY92A, GLY92B, HIS122A, HIS122B, ILE100A, ILE100B, ILE50A, ILE50B, LEU101A, LEU101B, LEU106A, LEU106B, LEU11A, LEU11B, LEU133A, LEU133B, LEU134A, LEU134B, LEU46A, LEU46B, LEU49A, LEU49B, LEU53A, LEU53B, LEU93A, LEU93B, LYS87A, LYS87B, LYS95A, LYS95B, PHE86A, PHE86B, PHE94A, PHE94B, PHE97A, PHE97B, PHE98A, PHE98B, PRO132A, PRO132B, PRO51A, PRO51B, PRO84A, PRO84B, SER12A, SER135B, SER47A, SER47B, SER89A, SER89B, THR103A, THR103B, THR55A, THR55B, THR58A, THR58B, THR59A, THR59B, THR83A, THR83B, THR91A, THR91B, TYR128A, TYR128B, TYR136A, TYR136B, TYR90A, TYR90B, VAL125A, VAL125B, VAL85A, VAL85B
• A-C: ALA120A, ALA120C, ALA129A, ALA129C, ALA149A, ALA149C, ALA88A, ALA88C, ARG121A, ARG121C, ARG164A, ARG164C, ASP127A, ASP127C, ASP152A, ASP152C, GLU151C, GLU157A, GLU157C, HIS122A, HIS122C, LEU124A, LEU124C, LEU126A, LEU126C, LEU130C, LYS87A, LYS87C, PHE147A, PHE147C, PRO132A, PRO132C, SER119A, SER119C, SER123A, SER123C, SER89A, SER89C, TYR128A, TYR128C, TYR90A, TYR90C, VAL125A, VAL125C, VAL85A, VAL85C
• A-F: ALA129A, ALA129F, ALA139A, ALA139F, ARG131A, ARG131F, ARG138A, ARG138F, ARG164A, ARG164F, ARG167A, ARG167F, ASP127A, ASP127F, GLU171A, GLU171F, GLU178A, GLU178F, GLY108A, GLY108F, GLY145A, GLY145F, ILE113A, ILE113F, LEU124A, LEU124F, LEU126A, LEU126F, LEU130A, LEU130F, LEU133A, LEU133F, LEU134A, LEU134F, LEU175A, LEU175F, LYS95F, PRO132A, PRO132F, PRO143A, PRO143F, SER135A, SER135F, SER174A, SER174F, THR107A, THR107F, THR144A, THR144F, TYR128A, TYR128F, TYR136A, TYR136F, TYR90A, TYR90F, VAL140A, VAL140F, VAL141A, VAL141F, VAL142A, VAL142F
• B-C: ALA129B, ALA129C, ALA139B, ALA139C, ARG131B, ARG131C, ARG138B, ARG138C, ARG164B, ARG164C, ARG167B, ARG167C, ASP127B, ASP127C, GLU171B, GLU171C, GLU178B, GLU178C, GLY108B, GLY108C, GLY145B, GLY145C, ILE113B, ILE113C, LEU124B, LEU124C, LEU126B, LEU126C, LEU130B, LEU130C, LEU133B, LEU133C, LEU134B, LEU134C, LEU175B, LEU175C, PRO132B, PRO132C, PRO143B, PRO143C, SER135B, SER135C, SER174B, SER174C, THR107B, THR107C, THR144B, THR144C, TYR128B, TYR128C, TYR136B, TYR136C, TYR90B, TYR90C, VAL125C, VAL140B, VAL140C, VAL141B, VAL141C, VAL142B, VAL142C
• B-F: ALA120B, ALA120F, ALA129B, ALA129F, ALA149F, ALA88B, ALA88F, ARG121B, ARG121F, ARG164B, ARG164F, ASP127B, ASP127F, ASP152B, ASP152F, GLU151B, GLU157F, HIS122B, HIS122F, LEU124B, LEU124F, LEU126B, LEU126F, LYS87B, LYS87F, PHE147B, PHE147F, PRO132B, PRO132F, SER119B, SER119F, SER123B, SER123F, SER89B, SER89F, TYR128B, TYR128F, TYR90B, TYR90F, VAL125B, VAL125F, VAL85B, VAL85F
• C-D: ALA30C, ALA30D, ALA34C, ALA34D, ALA38C, ALA38D, ALA5C, ALA5D, ALA72C, ALA72D, ALA75C, ALA75D, ARG18C, ARG18D, ARG2C, ARG2D, ARG35C, ARG35D, ASP22D, ASP52C, ASP52D, GLU26C, GLU26D, GLU37C, GLU37D, GLU45C, GLU45D, GLU48C, GLU48D, GLU67C, GLU67D, GLU68C, GLU68D, GLY36C, GLY36D, HIS0C, HIS0D, ILE44C, ILE44D, ILE69C, ILE69D, LEU39C, LEU39D, LEU49C, LEU49D, LEU4C, LEU4D, LEU66C, LEU66D, LYS65C, LYS65D, SER-1D, SER33C, SER33D, SER40C, SER40D, SER42C, SER42D, SER71C, SER71D, SER76C, THR29C, THR29D, THR3C, THR3D, THR43C, THR43D, THR63C, THR63D, THR64C, THR64D, THR70C, THR70D, VAL177C, VAL177D, VAL32C, VAL32D, VAL41C, VAL41D
• C-F: ALA105C, ALA105F, ALA129C, ALA129F, ALA56C, ALA56F, ALA88C, ALA88F, ARG121C, ARG121F, ARG60F, ASP102C, ASP102F, ASP104C, ASP104F, ASP99C, ASP99F, GLU48C, GLY92C, GLY92F, HIS122C, HIS122F, ILE100C, ILE100F, ILE50C, ILE50F, LEU101C, LEU101F, LEU106C, LEU106F, LEU11C, LEU11F, LEU133C, LEU133F, LEU134C, LEU134F, LEU46C, LEU49C, LEU53F, LEU93C, LEU93F, LYS87C, LYS87F, LYS95C, LYS95F, PHE86C, PHE86F, PHE94C, PHE94F, PHE97C, PHE97F, PHE98C, PHE98F, PRO132C, PRO132F, PRO51C, PRO51F, PRO84C, PRO84F, SER135C, SER135F, SER47C, SER47F, SER89C, SER89F, THR103C, THR103F, THR55C, THR55F, THR58C, THR58F, THR59C, THR59F, THR91C, THR91F, TYR128C, TYR128F, TYR136C, TYR136F, TYR90C, TYR90F, VAL125C, VAL125F, VAL85C, VAL85F
• D-E: ALA129D, ALA129E, ALA139D, ALA139E, ARG131D, ARG131E, ARG138D, ARG138E, ARG164D, ARG164E, ARG167D, ARG167E, ASP127D, ASP127E, GLU171D, GLU171E, GLU178D, GLU178E, GLY108D, GLY108E, GLY145D, GLY145E, ILE113D, ILE113E, LEU106D, LEU124D, LEU124E, LEU126D, LEU126E, LEU130D, LEU130E, LEU133D, LEU133E, LEU134D, LEU134E, LEU175D, LEU175E, PRO132D, PRO132E, PRO143D, PRO143E, SER135D, SER135E, SER174D, SER174E, THR107D, THR107E, THR144D, THR144E, TYR128D, TYR128E, TYR136D, TYR136E, TYR90D, TYR90E, VAL140D, VAL140E, VAL141D, VAL141E, VAL142D, VAL142E