3Q4F

crystal structure of xrcc4/xlf-cernunnos complex

• Total interactions analyzed: 28
• Total true interactions: 14
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 217
  • Norm. En. per Res.: -5.7747
• 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
E-F	-129.2272	-132.4451	-948.064	-1209.7363	217	39	42	39346	12	60	50
E-G	0.0	-3.9018	-0.9594	-4.8612	5	0	0	95	0	6	2
E-H	0.0	0.0	-4.3093	-4.3093	18	0	0	380	0	5	3
F-D	-17.9115	-3.0033	-117.941	-138.8558	59	13	5	5847	1	18	14
F-G	0.0	-4.2444	-28.6588	-32.9032	29	2	0	1224	3	25	20
F-H	-14.921	-30.4176	-69.4667	-114.8053	41	3	0	3015	0	8	15
C-D	-25.8851	-57.8185	-349.988	-433.6916	129	15	11	16418	4	48	40
C-A	0.0	0.0	-0.2209	-0.2209	5	0	0	37	0	5	3
C-B	0.0	-6.5076	-21.9491	-28.4567	29	3	0	1165	3	23	20
D-A	0.0	0.0	-2.7545	-2.7545	16	0	0	326	0	4	3
D-B	0.0	-27.1493	-57.2814	-84.4307	41	3	0	2619	1	8	14
A-B	-139.0059	-147.5089	-966.593	-1253.1078	217	48	43	39725	11	60	51
B-H	-16.2569	2.6436	-121.268	-134.8813	59	14	5	6007	0	18	14
G-H	-23.84	-64.668	-378.817	-467.3249	129	18	12	16716	4	52	40

Interface residues

• E-F: ALA126E, ALA126F, ALA145E, ALA145F, ALA154E, ALA154F, ALA172E, ALA172F, ALA201E, ALA201F, ALA220E, ALA220F, ARG137E, ARG137F, ARG151E, ARG151F, ARG176E, ARG176F, ARG178E, ARG178F, ASN213E, ASN213F, ASP102E, ASP102F, ASP161E, ASP161F, ASP166E, ASP166F, ASP177E, ASP177F, ASP206E, ASP206F, ASP216E, ASP216F, ASP40E, ASP40F, CYS148E, CYS148F, CYS202E, CYS202F, GLN133E, GLN133F, GLN147E, GLN147F, GLN149E, GLN149F, GLN165E, GLN165F, GLN168E, GLN168F, GLN192E, GLN192F, GLN215E, GLN215F, GLN224E, GLN224F, GLN42E, GLN42F, GLN43E, GLN43F, GLU152E, GLU152F, GLU163E, GLU163F, GLU169E, GLU169F, GLU182E, GLU182F, GLU185E, GLU185F, GLU186E, GLU186F, GLU191F, GLU196E, GLU196F, GLU200E, GLU200F, GLY141E, GLY141F, GLY171E, GLY171F, GLY205E, GLY205F, GLY207E, GLY207F, HIS134E, HIS158E, HIS158F, HIS225E, HIS225F, HIS226E, HIS227E, HIS227F, ILE136E, ILE136F, ILE164E, ILE164F, ILE175E, ILE175F, ILE195E, ILE195F, ILE204E, ILE204F, LEU125E, LEU125F, LEU130E, LEU130F, LEU135E, LEU135F, LEU139E, LEU139F, LEU144E, LEU144F, LEU146E, LEU146F, LEU153E, LEU153F, LEU156E, LEU156F, LEU157E, LEU157F, LEU162E, LEU162F, LEU174E, LEU174F, LEU179E, LEU179F, LEU190E, LEU190F, LEU198E, LEU198F, LEU214E, LEU214F, LEU217E, LEU217F, LEU24E, LEU24F, LEU41E, LEU41F, LYS160E, LYS160F, LYS180E, LYS180F, LYS197E, LYS197F, LYS208E, LYS208F, MET140E, MET140F, MET142E, MET142F, MET159E, MET159F, MET194E, MET194F, MET212E, MET212F, MET219E, MET219F, PHE184E, PHE184F, PHE189E, PHE189F, PHE193E, PHE193F, PHE210E, PHE210F, PRO128E, PRO128F, PRO138E, PRO138F, PRO183E, PRO183F, PRO199E, PRO199F, PRO209E, PRO209F, SER127E, SER127F, SER129E, SER129F, SER132E, SER132F, SER143E, SER143F, SER170E, SER170F, SER203E, SER203F, SER39E, SER39F, THR155E, THR155F, THR173E, THR173F, THR181E, THR181F, THR222E, THR222F, THR223E, THR223F, TRP13E, TRP13F, TYR167E, TYR167F, TYR218E, TYR218F, VAL131E, VAL131F, VAL150E, VAL150F, VAL211E, VAL211F, VAL221E, VAL221F, VAL44E, VAL44F
• E-G: ARG150G, ASP154G, ASP157G, GLN224E, HIS227E
• E-H: ALA81H, ASP166E, GLN224E, GLU169E, GLY171E, GLY79H, HIS226E, HIS227E, HIS9H, LEU162E, MET159E, PRO14H, PRO80H, SER15H, SER170E, THR223E, TRP155H, VAL83H
• F-D: ALA56D, ALA58F, ALA60D, ALA67F, ALA70F, ALA71F, ALA81D, ARG107D, ARG109F, ARG64F, ASN100D, ASN62F, ASN78F, ASP103D, ASP57D, ASP58D, ASP82D, CYS74F, GLU111F, GLU55D, GLU62D, GLU69D, GLU98D, GLY109D, GLY114F, HIS75F, LEU101D, LEU108D, LEU112F, LEU115F, LEU61F, LEU65F, LEU76F, LEU79F, LYS102D, LYS59F, LYS63F, LYS65D, LYS72D, LYS99D, MET59D, MET61D, PHE106D, PHE117F, PHE72F, PHE96D, PRO116F, PRO68F, SER105D, SER110D, SER110F, SER113F, THR66F, TYR118F, TYR66D, TYR84D, TYR94D, VAL104D, VAL83D
• F-G: ALA135G, ALA139G, ARG150G, ARG153G, ARG178F, ASP132G, ASP154G, ASP177F, CYS128G, GLN192F, GLU136G, GLU147G, GLU182F, GLU191F, GLU196F, GLU200F, HIS143G, ILE195F, LEU131G, LEU144G, LEU151G, LEU198F, LYS146G, LYS180F, LYS197F, MET194F, PHE193F, PRO199F, SER188F
• F-H: ALA172F, ALA73H, ALA78H, ALA81H, ARG176F, ARG178F, ARG7H, ASN100H, ASN148H, ASP177F, ASP82H, GLU13H, GLY171F, GLY77H, GLY79H, HIS9H, ILE16H, ILE175F, ILE195F, ILE8H, LEU10H, LEU152H, LEU174F, LEU179F, LEU75H, LYS180F, LYS4H, LYS72H, LYS99H, PHE86H, PRO14H, PRO80H, SER15H, SER6H, SER76H, THR173F, THR17H, THR85H, TYR84H, VAL11H, VAL83H
• C-D: ALA120C, ALA120D, ALA135C, ALA135D, ALA139C, ALA139D, ALA42C, ALA42D, ARG124C, ARG124D, ARG150C, ARG150D, ARG153C, ARG153D, ARG3C, ARG7C, ARG7D, ASN118C, ASN118D, ASN137C, ASN137D, ASN141C, ASN141D, ASN148C, ASN148D, ASN156C, ASN156D, ASP132C, ASP132D, ASP154C, ASP154D, ASP157C, ASP157D, ASP38C, ASP38D, CYS128C, CYS128D, CYS130C, CYS130D, GLN138C, GLN138D, GLN145C, GLN145D, GLN21C, GLN21D, GLU117C, GLU117D, GLU121C, GLU121D, GLU125C, GLU125D, GLU136C, GLU136D, GLU13C, GLU13D, GLU142C, GLU142D, GLU147C, GLU147D, GLU149C, GLU149D, GLY39C, GLY39D, HIS143C, HIS143D, HIS18C, HIS18D, HIS40C, HIS40D, HIS9C, HIS9D, ILE123C, ILE123D, ILE127C, ILE127D, ILE134C, ILE134D, ILE16C, ILE16D, ILE5C, ILE5D, ILE8C, ILE8D, LEU126C, LEU126D, LEU131C, LEU131D, LEU144C, LEU144D, LEU151C, LEU151D, LEU152C, LEU152D, LEU20C, LEU20D, LYS115C, LYS115D, LYS140C, LYS140D, LYS146C, LYS146D, LYS4C, LYS4D, PHE19C, PHE19D, PRO119C, PRO119D, SER15C, SER15D, SER41C, SER41D, SER6C, SER6D, SER76C, SER76D, THR133C, THR133D, THR17C, THR17D, THR37C, THR37D, TRP155C, TRP155D, TYR129C, TYR129D, VAL116C, VAL116D, VAL122C, VAL122D
• C-A: ARG150C, ASP154C, ASP157C, GLN224A, HIS227A
• C-B: ALA135C, ARG150C, ARG153C, ARG178B, ASP132C, ASP154C, ASP177B, CYS128C, GLN192B, GLU136C, GLU147C, GLU182B, GLU191B, GLU196B, GLU200B, HIS143C, ILE195B, LEU131C, LEU144C, LEU151C, LEU198B, LYS140C, LYS146C, LYS180B, LYS197B, MET194B, PRO199B, SER188B, THR173B
• D-A: ASP166A, GLN224A, GLU169A, GLY171A, HIS226A, HIS227A, HIS9D, LEU162A, MET159A, PRO14D, PRO80D, SER15D, SER170A, THR223A, TRP155D, VAL83D
• D-B: ALA172B, ALA73D, ALA78D, ALA81D, ARG176B, ARG178B, ARG7D, ASN100D, ASN148D, ASP177B, ASP82D, GLU13D, GLY171B, GLY77D, GLY79D, HIS9D, ILE16D, ILE175B, ILE195B, ILE8D, LEU10D, LEU152D, LEU174B, LEU179B, LEU75D, LYS180B, LYS4D, LYS72D, PHE19D, PHE86D, PRO14D, PRO80D, SER15D, SER6D, SER76D, THR173B, THR17D, THR85D, TYR84D, VAL11D, VAL83D
• A-B: ALA126A, ALA126B, ALA145A, ALA145B, ALA154A, ALA154B, ALA172A, ALA172B, ALA201A, ALA201B, ALA220A, ALA220B, ARG137A, ARG137B, ARG151A, ARG151B, ARG176A, ARG176B, ARG178A, ARG178B, ASN213A, ASN213B, ASP102A, ASP102B, ASP161A, ASP161B, ASP166A, ASP166B, ASP177A, ASP177B, ASP206A, ASP206B, ASP216A, ASP216B, ASP40A, ASP40B, CYS148A, CYS148B, CYS202A, CYS202B, GLN133A, GLN133B, GLN147A, GLN147B, GLN149A, GLN149B, GLN165A, GLN165B, GLN168A, GLN168B, GLN192A, GLN192B, GLN215A, GLN215B, GLN224A, GLN224B, GLN42A, GLN42B, GLN43A, GLN43B, GLU152A, GLU152B, GLU163A, GLU163B, GLU169A, GLU169B, GLU182A, GLU182B, GLU185A, GLU185B, GLU186A, GLU186B, GLU191A, GLU196A, GLU196B, GLU200A, GLU200B, GLY141A, GLY141B, GLY171A, GLY171B, GLY205A, GLY205B, GLY207A, GLY207B, HIS134B, HIS158A, HIS158B, HIS225A, HIS225B, HIS226B, HIS227A, HIS227B, ILE136A, ILE136B, ILE164A, ILE164B, ILE175A, ILE175B, ILE195A, ILE195B, ILE204A, ILE204B, LEU125A, LEU125B, LEU130A, LEU130B, LEU135A, LEU135B, LEU139A, LEU139B, LEU144A, LEU144B, LEU146A, LEU146B, LEU153A, LEU153B, LEU156A, LEU156B, LEU157A, LEU157B, LEU162A, LEU162B, LEU174A, LEU174B, LEU179A, LEU179B, LEU190A, LEU190B, LEU198A, LEU198B, LEU214A, LEU214B, LEU217A, LEU217B, LEU24A, LEU24B, LEU41A, LEU41B, LYS160A, LYS160B, LYS180A, LYS180B, LYS197A, LYS197B, LYS208A, LYS208B, MET140A, MET140B, MET142A, MET142B, MET159A, MET159B, MET194A, MET194B, MET212A, MET212B, MET219A, MET219B, PHE184A, PHE184B, PHE189A, PHE189B, PHE193A, PHE193B, PHE210A, PHE210B, PRO128A, PRO128B, PRO138A, PRO138B, PRO183A, PRO183B, PRO199A, PRO199B, PRO209A, PRO209B, SER127A, SER127B, SER129A, SER129B, SER132A, SER132B, SER143A, SER143B, SER170A, SER170B, SER203A, SER203B, SER39A, SER39B, THR155A, THR155B, THR173A, THR173B, THR181A, THR181B, THR222A, THR222B, THR223A, THR223B, TRP13A, TRP13B, TYR167A, TYR167B, TYR218A, TYR218B, VAL131A, VAL131B, VAL150A, VAL150B, VAL211A, VAL211B, VAL221A, VAL221B, VAL44A, VAL44B
• B-H: ALA56H, ALA58B, ALA60H, ALA67B, ALA70B, ALA71B, ALA81H, ARG107H, ARG109B, ARG64B, ASN100H, ASN62B, ASN78B, ASP103H, ASP57H, ASP58H, ASP82H, CYS74B, GLU111B, GLU55H, GLU62H, GLU69H, GLU98H, GLY109H, GLY114B, HIS75B, LEU101H, LEU108H, LEU112B, LEU115B, LEU61B, LEU65B, LEU76B, LEU79B, LYS102H, LYS59B, LYS63B, LYS65H, LYS72H, LYS99H, MET59H, MET61H, PHE106H, PHE117B, PHE72B, PHE96H, PHE97H, PRO116B, PRO68B, SER105H, SER110H, SER113B, THR66B, TYR118B, TYR66H, TYR84H, TYR94H, VAL104H, VAL83H
• G-H: ALA120G, ALA120H, ALA135G, ALA135H, ALA139G, ALA139H, ALA42G, ALA42H, ARG124G, ARG124H, ARG150G, ARG150H, ARG153G, ARG153H, ARG7G, ARG7H, ASN118G, ASN118H, ASN137G, ASN137H, ASN141G, ASN141H, ASN148G, ASN148H, ASN156G, ASN156H, ASP132G, ASP132H, ASP154G, ASP154H, ASP157G, ASP157H, ASP38G, ASP38H, CYS128G, CYS128H, CYS130G, CYS130H, GLN138G, GLN138H, GLN145G, GLN145H, GLN21G, GLN21H, GLU117G, GLU117H, GLU121G, GLU121H, GLU125G, GLU125H, GLU136G, GLU136H, GLU13G, GLU13H, GLU142G, GLU142H, GLU147G, GLU147H, GLU149G, GLU149H, GLY39G, GLY39H, HIS143G, HIS143H, HIS18G, HIS18H, HIS40G, HIS40H, HIS9G, HIS9H, ILE123G, ILE123H, ILE127G, ILE127H, ILE134G, ILE134H, ILE16G, ILE16H, ILE5G, ILE5H, ILE8G, ILE8H, LEU126G, LEU126H, LEU131G, LEU131H, LEU144G, LEU144H, LEU151G, LEU151H, LEU152G, LEU152H, LEU20G, LEU20H, LYS115G, LYS140G, LYS140H, LYS146G, LYS146H, LYS4G, LYS4H, LYS90G, LYS90H, PHE19G, PHE19H, PRO119G, PRO119H, SER15G, SER15H, SER41G, SER41H, SER6G, SER6H, SER76G, SER76H, THR133G, THR133H, THR17G, THR17H, THR37G, THR37H, TRP155G, TRP155H, TYR129G, TYR129H, VAL116G, VAL116H, VAL122G, VAL122H