3II6

structure of human xrcc4 in complex with the tandem brct domains of dna ligaseiv.

• Total interactions analyzed: 15
• Total true interactions: 10
• Strongest Interaction:
  • Chains: C-Y
  • Int. Res.: 102
  • Norm. En. per Res.: -5.2399
• Hub Node: A(4)

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	-22.8621	-30.663	-629.855	-683.3801	206	32	30	29095	3	78	93
A-C	0.0	0.0	-15.8778	-15.8778	26	0	0	1058	0	2	9
A-D	0.0	11.1791	-55.9035	-44.7244	56	0	0	2557	2	20	22
A-X	-67.9833	-165.3465	-284.994	-518.3238	100	13	11	11122	9	49	43
B-C	0.0	20.0306	-56.077	-36.0464	56	0	0	2643	0	19	21
B-D	-7.0333	54.6781	-23.0606	24.5842	15	4	0	744	2	6	8
B-X	-70.6069	-53.6094	-324.015	-448.2314	114	19	11	13987	8	41	31
C-D	-31.7497	-39.2142	-632.332	-703.2959	208	39	29	29356	3	77	91
C-Y	-67.1324	-172.1522	-295.182	-534.4666	102	13	11	11160	9	51	43
D-Y	-66.8242	-58.909	-319.21	-444.9432	110	30	11	13862	7	44	31

Interface residues

• A-B: ALA120A, ALA120B, ALA135A, ALA135B, ALA139A, ALA139B, ALA168A, ALA168B, ALA171A, ALA171B, ALA201A, ALA201B, ALA42B, ARG124A, ARG124B, ARG150A, ARG150B, ARG153A, ARG153B, ARG161A, ARG161B, ARG179A, ARG179B, ARG192A, ARG192B, ARG7A, ARG7B, ASN118B, ASN137A, ASN137B, ASN141A, ASN141B, ASN148A, ASN148B, ASN156A, ASN156B, ASN185A, ASN185B, ASN196A, ASN196B, ASN200A, ASN200B, ASP132A, ASP132B, ASP154A, ASP154B, ASP157A, ASP157B, ASP175A, ASP175B, ASP38A, ASP38B, CYS128A, CYS128B, CYS130A, CYS130B, CYS165A, CYS165B, GLN138A, GLN138B, GLN145A, GLN145B, GLN159A, GLN159B, GLN21A, GLN21B, GLU117B, GLU121A, GLU121B, GLU125A, GLU125B, GLU136A, GLU136B, GLU13B, GLU142A, GLU142B, GLU147A, GLU147B, GLU149A, GLU149B, GLU163A, GLU163B, GLU170A, GLU170B, GLU173A, GLU173B, GLU186A, GLU186B, GLY160A, GLY160B, GLY39A, GLY39B, HIS143A, HIS143B, HIS18A, HIS18B, HIS195A, HIS195B, HIS40A, HIS40B, HIS9A, ILE123A, ILE123B, ILE127A, ILE127B, ILE16A, ILE16B, ILE181A, ILE181B, ILE191A, ILE191B, ILE5A, ILE5B, ILE8A, ILE8B, LEU126A, LEU126B, LEU131A, LEU131B, LEU144A, LEU144B, LEU151A, LEU151B, LEU152A, LEU152B, LEU172A, LEU172B, LEU176A, LEU176B, LEU182A, LEU182B, LEU184A, LEU184B, LEU194A, LEU194B, LEU198A, LEU198B, LEU199A, LEU199B, LEU20A, LEU20B, LYS140A, LYS140B, LYS146A, LYS146B, LYS164A, LYS164B, LYS169A, LYS169B, LYS178A, LYS178B, LYS187A, LYS187B, LYS188A, LYS188B, LYS190A, LYS190B, LYS197A, LYS197B, LYS4A, LYS4B, PHE162A, PHE162B, PHE180A, PHE180B, PHE19A, PHE19B, PRO119A, PRO119B, SER15A, SER15B, SER167A, SER167B, SER193A, SER193B, SER41A, SER41B, SER6A, SER6B, SER76A, THR133A, THR133B, THR134A, THR134B, THR174A, THR174B, THR17A, THR17B, THR189A, THR189B, THR37A, THR37B, TRP155A, TRP155B, TYR129A, TYR129B, TYR177A, TYR177B, VAL122A, VAL122B, VAL158A, VAL158B, VAL166A, VAL166B, VAL183A, VAL183B
• A-C: ALA81A, ALA81C, ARG7A, ARG7C, ASN141C, ASP103A, GLU13A, GLU13C, GLY79A, GLY79C, HIS18A, HIS18C, HIS9A, HIS9C, ILE16A, ILE16C, PHE19A, PHE19C, PRO14A, PRO14C, PRO80A, PRO80C, SER15A, SER15C, THR17A, THR17C
• A-D: ALA120D, ALA139D, ARG124D, ARG3D, ASN100A, ASN118D, ASN141D, ASN87A, ASP103A, ASP132D, CYS128D, GLN21D, GLU117D, GLU121D, GLU125D, GLU136D, GLU13A, GLU142D, GLU147D, GLU25D, GLU2D, GLU91A, HIS143D, HIS40A, HIS9A, ILE123D, ILE127D, ILE16A, ILE5D, LEU101A, LEU10A, LEU126D, LEU144D, LYS102A, LYS140D, LYS26D, LYS90A, MET1D, PHE88A, PHE96A, PRO14A, SER105A, SER12A, SER15A, SER23D, SER30D, SER89A, SER92A, THR133D, THR17A, TRP24D, TYR129D, VAL104A, VAL11A, VAL122D, VAL33D
• A-X: ALA168A, ALA171A, ARG150A, ARG153A, ARG161A, ARG179A, ARG192A, ARG756X, ARG802X, ARG814X, ARG837X, ASN156A, ASN185A, ASN196A, ASN772X, ASP154A, ASP157A, ASP175A, ASP759X, ASP763X, ASP768X, ASP770X, ASP806X, ASP896X, ASP899X, CYS165A, CYS807X, CYS901X, GLN159A, GLN773X, GLU170A, GLU173A, GLU186A, GLU757X, GLU776X, GLU800X, GLU844X, GLU867X, GLY762X, GLY835X, HIS195A, HIS848X, ILE181A, ILE191A, ILE767X, ILE796X, ILE840X, ILE898X, LEU151A, LEU172A, LEU176A, LEU182A, LEU184A, LEU194A, LEU198A, LEU771X, LEU774X, LEU799X, LEU810X, LEU843X, LYS164A, LYS169A, LYS178A, LYS187A, LYS188A, LYS190A, LYS775X, LYS841X, LYS900X, PHE162A, PHE180A, PHE766X, PHE778X, PHE847X, PRO809X, SER167A, SER193A, SER764X, SER779X, SER804X, SER808X, SER811X, SER892X, SER897X, THR174A, THR189A, THR769X, THR836X, THR895X, TRP155A, TRP805X, TYR177A, TYR758X, TYR765X, TYR803X, VAL158A, VAL166A, VAL183A, VAL777X, VAL894X
• B-C: ALA120B, ALA139B, ARG124B, ARG3B, ASN100C, ASN118B, ASN141B, ASN87C, ASP103C, ASP132B, CYS128B, GLN21B, GLU121B, GLU125B, GLU136B, GLU13C, GLU147B, GLU25B, GLU2B, GLU91C, HIS143B, HIS9C, ILE123B, ILE127B, ILE16C, ILE5B, LEU101C, LEU10C, LEU126B, LEU144B, LYS102C, LYS140B, LYS26B, LYS90C, MET1B, PHE32B, PHE88C, PHE96C, PRO14C, SER105C, SER12C, SER15C, SER23B, SER30B, SER89C, SER92C, THR133B, THR17C, TRP24B, TYR129B, TYR94C, VAL104C, VAL11C, VAL122B, VAL33B, VAL83C
• B-D: ALA120B, ALA120D, ARG124B, ARG124D, ASN118B, ASN118D, GLU117B, GLU117D, GLU121B, GLU121D, GLU125B, GLU125D, PRO119B, VAL116B, VAL116D
• B-X: ALA168B, ALA171B, ALA755X, ALA793X, ALA797X, ALA839X, ALA842X, ALA850X, ARG161B, ARG179B, ARG192B, ARG756X, ARG802X, ARG814X, ARG837X, ARG846X, ASN156B, ASN185B, ASN783X, ASN785X, ASN833X, ASP175B, ASP759X, ASP763X, ASP768X, ASP798X, ASP806X, CYS165B, CYS760X, GLN159B, GLN787X, GLU163B, GLU170B, GLU173B, GLU186B, GLU757X, GLU776X, GLU786X, GLU791X, GLU800X, GLU834X, GLU844X, GLY160B, GLY762X, GLY780X, GLY835X, GLY849X, HIS848X, ILE181B, ILE191B, ILE767X, ILE781X, ILE796X, ILE840X, ILE898X, LEU152B, LEU172B, LEU176B, LEU182B, LEU184B, LEU194B, LEU774X, LEU795X, LEU799X, LEU810X, LEU838X, LEU843X, LEU845X, LYS164B, LYS169B, LYS178B, LYS187B, LYS188B, LYS190B, LYS775X, LYS782X, LYS832X, LYS841X, LYS851X, MET792X, MET812X, PHE162B, PHE180B, PHE766X, PHE778X, PHE813X, PHE847X, PRO789X, PRO809X, SER167B, SER764X, SER779X, SER784X, SER794X, SER808X, SER811X, THR174B, THR189B, THR769X, THR788X, THR836X, TRP155B, TRP805X, TYR177B, TYR758X, TYR761X, TYR765X, TYR801X, TYR803X, VAL158B, VAL166B, VAL183B, VAL777X, VAL852X
• C-D: ALA120C, ALA120D, ALA135C, ALA135D, ALA139C, ALA139D, ALA168C, ALA168D, ALA171C, ALA171D, ALA201C, ALA201D, ALA42D, ARG124C, ARG124D, ARG150C, ARG150D, ARG153C, ARG153D, ARG161C, ARG161D, ARG179C, ARG179D, ARG192C, ARG192D, ARG7C, ARG7D, ASN118C, ASN118D, ASN137C, ASN137D, ASN141C, ASN141D, ASN148C, ASN148D, ASN156C, ASN156D, ASN185C, ASN185D, ASN196C, ASN196D, ASN200C, ASN200D, ASP132C, ASP132D, ASP154C, ASP154D, ASP157C, ASP157D, ASP175C, ASP175D, ASP38C, ASP38D, CYS128C, CYS128D, CYS130C, CYS130D, CYS165C, CYS165D, GLN138C, GLN138D, GLN145C, GLN145D, GLN159C, GLN159D, GLN21C, GLN21D, GLU117D, GLU121C, GLU121D, GLU125C, GLU125D, GLU136C, GLU136D, GLU13D, GLU142C, GLU142D, GLU147C, GLU147D, GLU149C, GLU149D, GLU163C, GLU163D, GLU170C, GLU170D, GLU173C, GLU173D, GLU186C, GLU186D, GLY160C, GLY160D, GLY39C, GLY39D, HIS143C, HIS143D, HIS18C, HIS18D, HIS195C, HIS195D, HIS40C, HIS40D, HIS9C, ILE123C, ILE123D, ILE127C, ILE127D, ILE16C, ILE16D, ILE181C, ILE181D, ILE191C, ILE191D, ILE5C, ILE5D, ILE8C, ILE8D, LEU126C, LEU126D, LEU131C, LEU131D, LEU144C, LEU144D, LEU151C, LEU151D, LEU152C, LEU152D, LEU172C, LEU172D, LEU176C, LEU176D, LEU182C, LEU182D, LEU184C, LEU184D, LEU194C, LEU194D, LEU198C, LEU198D, LEU199C, LEU199D, LEU20C, LEU20D, LYS140C, LYS140D, LYS146C, LYS146D, LYS164C, LYS164D, LYS169C, LYS169D, LYS178D, LYS187C, LYS187D, LYS188C, LYS188D, LYS190C, LYS190D, LYS197C, LYS197D, LYS4C, LYS4D, LYS90D, PHE162C, PHE162D, PHE180C, PHE180D, PHE19C, PHE19D, PRO119C, PRO119D, SER15C, SER15D, SER167C, SER167D, SER193C, SER193D, SER41C, SER41D, SER6C, SER6D, SER76C, SER76D, THR133C, THR133D, THR134C, THR134D, THR174C, THR174D, THR17C, THR17D, THR189C, THR189D, THR37C, THR37D, TRP155C, TRP155D, TYR129C, TYR129D, TYR177C, TYR177D, VAL122C, VAL122D, VAL158C, VAL158D, VAL166C, VAL166D, VAL183C, VAL183D
• C-Y: ALA168C, ALA171C, ALA839Y, ARG150C, ARG153C, ARG161C, ARG179C, ARG192C, ARG756Y, ARG802Y, ARG814Y, ARG837Y, ASN156C, ASN185C, ASN196C, ASN772Y, ASP154C, ASP157C, ASP175C, ASP759Y, ASP763Y, ASP768Y, ASP770Y, ASP806Y, ASP896Y, ASP899Y, CYS165C, CYS807Y, CYS901Y, GLN159C, GLN773Y, GLU170C, GLU173C, GLU186C, GLU757Y, GLU776Y, GLU800Y, GLU844Y, GLU867Y, GLY762Y, GLY835Y, HIS195C, HIS848Y, ILE181C, ILE191C, ILE767Y, ILE796Y, ILE840Y, ILE898Y, LEU151C, LEU172C, LEU176C, LEU182C, LEU184C, LEU194C, LEU198C, LEU199C, LEU771Y, LEU774Y, LEU799Y, LEU810Y, LEU843Y, LYS164C, LYS169C, LYS178C, LYS187C, LYS188C, LYS190C, LYS775Y, LYS841Y, LYS900Y, PHE162C, PHE180C, PHE766Y, PHE778Y, PHE847Y, PRO809Y, SER167C, SER193C, SER764Y, SER779Y, SER804Y, SER808Y, SER811Y, SER892Y, SER897Y, THR174C, THR189C, THR769Y, THR836Y, THR895Y, TRP155C, TRP805Y, TYR177C, TYR758Y, TYR765Y, TYR803Y, VAL158C, VAL166C, VAL183C, VAL777Y, VAL894Y
• D-Y: ALA168D, ALA171D, ALA755Y, ALA793Y, ALA797Y, ALA839Y, ALA842Y, ALA850Y, ARG161D, ARG179D, ARG756Y, ARG802Y, ARG814Y, ARG837Y, ARG846Y, ASN156D, ASN185D, ASN783Y, ASN785Y, ASP175D, ASP759Y, ASP763Y, ASP768Y, ASP798Y, CYS165D, CYS760Y, GLN159D, GLN787Y, GLU163D, GLU170D, GLU173D, GLU186D, GLU757Y, GLU776Y, GLU786Y, GLU791Y, GLU800Y, GLU834Y, GLU844Y, GLY160D, GLY762Y, GLY780Y, GLY835Y, GLY849Y, HIS848Y, ILE181D, ILE191D, ILE767Y, ILE781Y, ILE796Y, ILE840Y, ILE898Y, LEU152D, LEU172D, LEU176D, LEU182D, LEU184D, LEU194D, LEU774Y, LEU795Y, LEU799Y, LEU810Y, LEU838Y, LEU843Y, LEU845Y, LYS164D, LYS169D, LYS178D, LYS187D, LYS188D, LYS190D, LYS775Y, LYS782Y, LYS832Y, LYS841Y, LYS851Y, MET792Y, MET812Y, PHE162D, PHE180D, PHE766Y, PHE778Y, PHE813Y, PHE847Y, PRO789Y, PRO809Y, SER167D, SER764Y, SER779Y, SER784Y, SER794Y, SER808Y, SER811Y, THR174D, THR189D, THR769Y, THR788Y, THR836Y, TRP155D, TRP805Y, TYR177D, TYR758Y, TYR761Y, TYR765Y, TYR803Y, VAL158D, VAL166D, VAL183D, VAL777Y, VAL852Y