3GUT

crystal structure of a higher-order complex of p50:rela bound to the hiv-1 ltr

• Total interactions analyzed: 66
• Total true interactions: 11
• Strongest Interaction:
  • Chains: G-H
  • Int. Res.: 68
  • Norm. En. per Res.: -5.371
• 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	-21.6977	-97.1475	-199.277	-318.1222	69	10	7	7567	8	17	32
A-C	0.0	0.0	-0.3783	-0.3783	6	0	0	53	0	3	2
A-D	-3.9095	-2.0434	-20.7548	-26.7077	15	3	0	963	0	4	6
C-D	-32.5056	-84.9176	-205.785	-323.2082	65	15	7	7543	6	17	31
C-E	0.0	-6.4131	-22.205	-28.6181	37	8	0	1531	0	15	16
C-F	0.0	0.0	-1.0401	-1.0401	6	0	0	66	0	2	3
D-F	0.0	-6.7895	-22.6017	-29.3912	41	1	0	1677	0	20	17
E-F	-16.5836	-95.5597	-198.476	-310.6193	69	11	7	7502	8	17	34
E-G	0.0	0.0	-0.2889	-0.2889	6	0	0	48	0	3	2
E-H	0.0	-2.1284	-23.3883	-25.5167	14	3	0	1088	0	4	6
G-H	-36.7836	-123.8441	-204.601	-365.2288	68	19	7	7667	6	17	31

Interface residues

• A-B: ALA242A, ALA249A, ALA608B, ARG124A, ARG198A, ARG201A, ARG246A, ARG253A, ARG33A, ARG552B, ARG555B, ARG605B, ASN186A, ASN200A, ASN547B, ASP217A, ASP243A, ASP554B, ASP571B, ASP602B, CYS197A, CYS216A, CYS38A, CYS570B, GLN247A, GLN606B, GLU211A, GLU565B, HIS245A, HIS604B, ILE196A, ILE212A, ILE250A, ILE550B, ILE566B, ILE609B, LEU214A, LEU215A, LEU568B, LEU569B, LYS122A, LYS195A, LYS218A, LYS445B, LYS446B, LYS549B, LYS572B, LYS612B, MET284A, MET553B, PHE213A, PHE239A, PHE252A, PHE598B, PHE607B, PHE611B, SER240A, SER546B, SER599B, THR601B, TYR567B, VAL199A, VAL244A, VAL248A, VAL251A, VAL551B, VAL573B, VAL603B, VAL610B
• A-C: ALA242C, ARG41A, ASP243C, GLN241C, LYS93A, SER240C
• A-D: ASN375D, ASP53A, GLN114A, GLU373D, HIS58A, LYS374D, LYS376D, LYS377D, LYS56A, SER51A, THR52A, THR54A, THR55A, THR57A, TYR379D
• C-D: ALA242C, ALA249C, ALA608D, ARG124C, ARG198C, ARG201C, ARG246C, ARG253C, ARG354D, ARG552D, ARG555D, ARG605D, ASN200C, ASN547D, ASP217C, ASP243C, ASP554D, ASP571D, ASP602D, CYS197C, CYS216C, CYS570D, GLN247C, GLN606D, GLU211C, GLU565D, HIS245C, HIS604D, ILE196C, ILE212C, ILE250C, ILE566D, ILE609D, LEU214C, LEU215C, LEU568D, LEU569D, LYS122C, LYS195C, LYS218C, LYS445D, LYS549D, LYS572D, LYS612D, MET553D, PHE213C, PHE239C, PHE252C, PHE598D, PHE607D, PHE611D, SER240C, SER546D, SER599D, THR556D, THR601D, TYR567D, VAL199C, VAL244C, VAL248C, VAL251C, VAL551D, VAL573D, VAL603D, VAL610D
• C-E: ALA235E, ALA242E, ARG108C, ARG236E, ASN115C, ASP107C, ASP223E, ASP243E, CYS105C, GLN114C, GLN241E, GLU222E, GLU225E, GLU234E, GLY237E, HIS58C, LYS221E, LYS56C, LYS93C, PHE113C, PHE239E, PRO106C, PRO255E, PRO256E, PRO275E, SER112C, SER238E, SER240E, SER276E, SER45C, THR54C, THR55C, THR57C, TRP233E, TYR100C, TYR227E, VAL244E
• C-F: ARG198C, ARG552F, LYS376F, LYS549F, THR54C, THR55C
• D-F: ALA435F, ARG581D, ARG632D, ASN375F, ASN436F, ASP429F, ASP576D, ASP577D, ASP597D, ASP602D, GLN381F, GLU373F, GLU565D, GLU593D, GLY426F, GLY594D, GLY596D, HIS415F, LYS374F, LYS376F, LYS377F, LYS414F, LYS428F, LYS575D, LYS612D, LYS617D, LYS634D, PHE595D, PHE598D, PRO427F, PRO600D, SER372F, SER378F, SER599D, THR601D, TRP592D, TYR379F, VAL431F, VAL591D, VAL603D, VAL610D
• E-F: ALA242E, ALA249E, ALA608F, ARG124E, ARG198E, ARG201E, ARG246E, ARG253E, ARG33E, ARG552F, ARG555F, ARG605F, ASN186E, ASN200E, ASN547F, ASP217E, ASP243E, ASP554F, ASP571F, ASP602F, CYS197E, CYS216E, CYS38E, CYS570F, GLN247E, GLN606F, GLU211E, GLU565F, HIS245E, HIS604F, ILE196E, ILE212E, ILE250E, ILE550F, ILE566F, ILE609F, LEU214E, LEU215E, LEU568F, LEU569F, LYS122E, LYS195E, LYS218E, LYS445F, LYS446F, LYS549F, LYS572F, LYS612F, MET553F, PHE213E, PHE239E, PHE252E, PHE598F, PHE607F, PHE611F, SER240E, SER546F, SER599F, THR556F, THR601F, TYR567F, VAL199E, VAL244E, VAL248E, VAL251E, VAL551F, VAL573F, VAL603F, VAL610F
• E-G: ALA242G, ARG41E, ASP243G, GLN241G, LYS93E, SER240G
• E-H: ASN375H, ASP53E, GLU373H, HIS58E, LYS374H, LYS376H, LYS377H, LYS56E, SER51E, THR52E, THR54E, THR55E, THR57E, TYR379H
• G-H: ALA242G, ALA249G, ALA608H, ARG124G, ARG198G, ARG201G, ARG246G, ARG253G, ARG354H, ARG552H, ARG555H, ARG605H, ASN200G, ASN547H, ASP217G, ASP243G, ASP554H, ASP571H, ASP602H, CYS197G, CYS216G, CYS38G, CYS570H, GLN247G, GLN606H, GLU193G, GLU211G, GLU565H, HIS245G, HIS604H, ILE196G, ILE212G, ILE250G, ILE566H, ILE609H, LEU214G, LEU215G, LEU568H, LEU569H, LYS122G, LYS195G, LYS218G, LYS445H, LYS549H, LYS572H, LYS612H, MET284G, MET553H, PHE213G, PHE239G, PHE252G, PHE598H, PHE607H, PHE611H, SER240G, SER546H, SER599H, THR556H, THR601H, TYR567H, VAL199G, VAL244G, VAL248G, VAL251G, VAL551H, VAL573H, VAL603H, VAL610H