3TWT

crystal structure of arc4 from human tankyrase 2 in complex with peptide from human mcl1 (chimeric peptide)

• Total interactions analyzed: 28
• Total true interactions: 14
• Strongest Interaction:
  • Chains: A-E
  • Int. Res.: 63
  • Norm. En. per Res.: -4.3337
• Hub Node: A(6)

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	-16.0757	-16.139	-23.8966	-56.1114	24	1	0	1049	2	11	15
A-C	-27.6131	-8.6226	-118.325	-154.5607	68	4	0	5156	2	23	32
A-D	-63.645	-20.2832	-75.363	-159.2912	47	7	1	2475	4	34	31
A-E	-35.484	-17.108	-220.43	-273.022	63	7	1	7194	3	6	12
A-F	0.0	0.0	-12.7499	-12.7499	17	1	1	814	0	2	3
A-H	-17.9837	-1.7721	-45.5814	-65.3372	21	2	0	1416	0	3	3
B-D	0.0	0.0	-3.4316	-3.4316	19	0	0	462	0	8	10
B-E	-18.2485	0.0	-77.2909	-95.5394	27	2	0	2997	0	2	7
B-F	-38.701	-15.4862	-219.109	-273.2961	65	10	1	7628	3	6	11
C-G	-26.2586	-10.1287	-217.997	-254.3843	70	7	1	7422	3	9	14
D-E	-20.3776	-9.1924	-56.8875	-86.4575	23	1	0	1624	0	4	3
D-H	-35.3619	-11.6296	-227.035	-274.0265	68	7	1	7459	3	9	14
E-F	0.0	0.0	-3.3753	-3.3753	9	0	0	356	0	0	1
E-H	0.0	0.0	-5.7527	-5.7527	2	0	0	162	0	0	1

Interface residues

• A-B: ALA601A, ARG525A, ARG623B, ASN622B, ASN626B, ASP624B, GLY535A, GLY570A, GLY625B, HIS571A, LEU590B, LYS501A, LYS557B, LYS592B, LYS602A, LYS604A, LYS633A, PHE532A, PHE593B, SER568A, TRP591A, TRP591B, TYR536A, TYR569A
• A-C: ALA550A, ALA554A, ALA583A, ALA583C, ALA588A, ALA588C, ALA616C, ARG520A, ARG644C, ASN518A, ASN586A, ASN586C, ASP551A, ASP556A, ASP589A, ASP617C, CYS519A, GLN515A, GLN526A, GLN547C, GLN613C, GLU576C, GLY549A, GLY559A, GLY582A, GLY582C, GLY615C, HIS531A, HIS548A, HIS553A, HIS553C, HIS581C, HIS614C, ILE522A, LEU546C, LEU578C, LEU590A, LEU596C, LEU611C, LEU612C, LEU643C, LYS555A, LYS557A, LYS580C, LYS592A, LYS592C, LYS620A, LYS620C, LYS621C, PRO562A, PRO618C, PRO628C, SER516A, THR513A, THR528A, THR594C, THR619C, VAL514A, VAL517A, VAL552A, VAL552C, VAL561A, VAL579C, VAL584A, VAL584C, VAL585C, VAL587A, VAL587C
• A-D: ALA502D, ARG538A, ARG538D, ASN537A, ASN537D, ASP636A, ASP636D, ASP638A, ASP638D, ASP641A, ASP641D, CYS608A, CYS608D, GLN613A, GLN613D, GLU573A, GLU573D, GLU606A, GLU606D, GLY570A, GLY570D, GLY603A, GLY603D, GLY635A, GLY635D, HIS571A, HIS571D, ILE607A, ILE607D, ILE639A, ILE639D, LEU642A, LEU642D, LYS604A, LYS604D, LYS609A, LYS609D, SER540A, SER540D, THR637A, THR637D, TYR572A, TYR572D, TYR605A, TYR605D, VAL539A, VAL539D
• A-E: ALA502A, ALA533A, ALA534A, ALA566A, ALA588A, ALA601A, ARG15E, ARG525A, ARG538A, ARG623A, ARG6E, ASN537A, ASN565A, ASN622A, ASP521A, ASP556A, ASP589A, ASP624A, CYS567A, GLN12E, GLN526A, GLN5E, GLU573A, GLU598A, GLY11E, GLY503A, GLY524A, GLY535A, GLY558A, GLY559A, GLY570A, HIS531A, HIS564A, HIS571A, HIS597A, ILE10E, LEU497A, LEU560A, LEU590A, LEU631A, LYS501A, LYS557A, LYS592A, LYS602A, LYS604A, PHE14E, PHE532A, PHE593A, PRO562A, PRO595A, PRO7E, PRO8E, PRO9E, SER13E, SER527A, SER568A, THR528A, THR594A, TRP591A, TYR536A, TYR569A, VAL539A, VAL561A
• A-F: ALA601A, ARG623A, ASN622A, ASN626A, ASP624A, ASP630A, GLN5F, GLU598A, HIS597A, LEU4F, LEU631A, LYS602A, LYS633A, PHE593A, SER568A, TRP591A, TYR569A
• A-H: ALA533A, ARG15H, ARG538A, ASN537A, GLN12H, GLU543A, GLU573A, GLU576A, GLY503A, HIS571A, LEU577A, LEU610A, PHE14H, SER13H, SER540A, TYR536A, TYR572A, VAL539A, VAL541A, VAL542A, VAL574A
• B-D: ARG644B, ASN626B, ASP624B, ASP630B, GLN547D, GLU543D, GLU573D, GLU576D, GLY625B, HIS614D, LEU577D, LEU629B, LYS580D, LYS621B, THR619B, THR627B, TYR572D, VAL539D, VAL579D
• B-E: ARG15E, ARG525B, ARG623B, ARG6E, ASN622B, ASN626B, ASP589B, ASP624B, ASP630B, GLN12E, GLN5E, GLY11E, GLY558B, GLY625B, ILE10E, LEU590B, LYS557B, LYS592B, LYS621B, PHE14E, PHE593B, PRO7E, PRO8E, PRO9E, SER13E, THR627B, TRP591B
• B-F: ALA502B, ALA533B, ALA534B, ALA566B, ALA588B, ALA601B, ARG15F, ARG525B, ARG538B, ARG623B, ARG6F, ASN537B, ASN565B, ASN622B, ASN626B, ASP521B, ASP556B, ASP589B, ASP624B, CYS567B, GLN12F, GLN526B, GLN5F, GLU573B, GLU598B, GLY11F, GLY503B, GLY535B, GLY558B, GLY570B, HIS531B, HIS564B, HIS571B, HIS597B, ILE10F, LEU497B, LEU4F, LEU560B, LEU563B, LEU590B, LEU631B, LYS501B, LYS557B, LYS592B, LYS602B, LYS604B, PHE14F, PHE532B, PHE593B, PRO562B, PRO595B, PRO7F, PRO8F, PRO9F, SER13F, SER527B, SER568B, THR528B, THR594B, TRP591B, TYR536B, TYR569B, TYR572B, VAL539B, VAL561B
• C-G: ALA502C, ALA533C, ALA534C, ALA566C, ALA588C, ALA599C, ALA601C, ARG15G, ARG525C, ARG538C, ARG623C, ARG6G, ASN537C, ASN565C, ASN622C, ASP521C, ASP556C, ASP589C, ASP624C, CYS567C, GLN12G, GLN526C, GLN5G, GLU523C, GLU573C, GLU598C, GLY11G, GLY503C, GLY524C, GLY535C, GLY558C, GLY559C, GLY570C, HIS3G, HIS531C, HIS564C, HIS571C, HIS597C, ILE10G, LEU1G, LEU497C, LEU4G, LEU560C, LEU563C, LEU590C, LEU631C, LYS501C, LYS557C, LYS592C, LYS602C, LYS604C, PHE14G, PHE532C, PHE593C, PRO2G, PRO562C, PRO595C, PRO7G, PRO8G, PRO9G, SER13G, SER527C, SER568C, THR528C, THR594C, TRP591C, TYR536C, TYR569C, VAL539C, VAL561C
• D-E: ALA533D, ALA575D, ARG15E, ARG538D, ASN537D, GLN12E, GLU543D, GLU573D, GLU576D, HIS571D, HIS614D, LEU577D, LEU610D, LYS580D, PHE14E, SER13E, SER540D, TYR536D, TYR572D, VAL539D, VAL541D, VAL542D, VAL574D
• D-H: ALA533D, ALA534D, ALA566D, ALA588D, ALA599D, ALA601D, ARG15H, ARG525D, ARG538D, ARG623D, ARG6H, ASN537D, ASN565D, ASN622D, ASP521D, ASP556D, ASP589D, ASP624D, CYS567D, GLN12H, GLN526D, GLN5H, GLU523D, GLU573D, GLU598D, GLY11H, GLY503D, GLY524D, GLY535D, GLY558D, GLY559D, GLY570D, HIS3H, HIS531D, HIS564D, HIS571D, HIS597D, ILE10H, LEU497D, LEU4H, LEU560D, LEU563D, LEU590D, LEU631D, LYS501D, LYS557D, LYS592D, LYS602D, LYS604D, PHE14H, PHE532D, PHE593D, PRO2H, PRO562D, PRO595D, PRO7H, PRO8H, PRO9H, SER13H, SER527D, SER568D, THR528D, THR594D, TRP591D, TYR536D, TYR569D, VAL539D, VAL561D
• E-F: ARG6E, ARG6F, GLN5E, GLN5F, LEU4F, PRO7E, PRO7F, PRO8E, PRO9E
• E-H: ARG15E, ARG15H