3GEY

crystal structure of human poly(adp-ribose) polymerase 15, catalytic fragment in complex with an inhibitor pj34

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 111
  • Norm. En. per Res.: -3.3291
• Hub Node: A(1)

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-D	-78.7098	-24.956	-265.862	-369.5278	111	24	1	10426	7	15	19
B-C	-75.4012	-28.255	-253.462	-357.1181	110	23	1	9973	8	16	18
C-D	-25.4387	0.4781	-129.614	-154.5746	53	9	3	5049	0	12	14

Interface residues

• A-D: ALA509A, ALA509D, ALA557D, ARG520A, ARG520D, ARG554A, ARG554D, ASN459D, ASN508A, ASN508D, ASN526A, ASN526D, ASN548A, ASN548D, ASN553A, ASN553D, ASN620A, ASN620D, ASN644A, ASN644D, ASP523A, ASP523D, ASP542A, ASP542D, ASP623A, ASP623D, ASP626D, ASP643A, ASP643D, CYS556A, CYS556D, GLN513A, GLN513D, GLN516A, GLN516D, GLN521A, GLN521D, GLN549A, GLN549D, GLN645A, GLN645D, GLY551A, GLY551D, GLY567A, GLY567D, HIS550A, HIS550D, ILE524A, ILE524D, LEU460D, LEU471A, LEU471D, LEU511A, LEU511D, LEU610A, LEU610D, LEU624A, LEU624D, LYS518A, LYS518D, LYS525A, LYS525D, LYS566A, LYS566D, MET522A, MET522D, PHE472A, PHE472D, PHE510A, PHE510D, PHE552A, PHE552D, PHE625A, PHE625D, PHE641A, PHE641D, PHE642A, PHE642D, PRO545A, PRO545D, PRO613A, PRO613D, PRO615A, PRO615D, PRO621A, PRO621D, SER514A, SER514D, SER543A, SER555A, SER555D, THR568A, THR568D, THR612A, THR612D, THR622A, THR622D, TRP512A, TRP512D, TYR515A, TYR515D, TYR546A, TYR546D, VAL517A, VAL517D, VAL544A, VAL544D, VAL547A, VAL547D, VAL611A, VAL611D
• B-C: ALA509B, ALA509C, ALA557C, ARG520B, ARG520C, ARG554B, ARG554C, ASN508B, ASN508C, ASN526B, ASN526C, ASN548B, ASN548C, ASN553B, ASN553C, ASN620B, ASN620C, ASN644B, ASN644C, ASP523B, ASP523C, ASP542B, ASP623B, ASP623C, ASP626C, ASP643B, ASP643C, CYS556B, CYS556C, GLN513B, GLN513C, GLN516B, GLN516C, GLN521B, GLN521C, GLN549B, GLN549C, GLN645B, GLN645C, GLY551B, GLY551C, GLY567B, GLY567C, HIS469C, HIS550B, HIS550C, ILE524B, ILE524C, LEU460C, LEU471B, LEU471C, LEU511B, LEU511C, LEU610B, LEU610C, LEU624B, LEU624C, LYS518B, LYS518C, LYS525B, LYS525C, LYS566B, LYS566C, MET522B, MET522C, PHE472B, PHE472C, PHE510B, PHE510C, PHE552B, PHE552C, PHE625B, PHE625C, PHE641B, PHE641C, PHE642B, PHE642C, PRO545B, PRO545C, PRO613B, PRO613C, PRO615B, PRO615C, PRO621B, PRO621C, SER514B, SER514C, SER543B, SER555B, SER555C, THR568B, THR568C, THR612B, THR612C, THR622B, THR622C, TRP512B, TRP512C, TYR515B, TYR515C, TYR546B, TYR546C, VAL517B, VAL517C, VAL544B, VAL544C, VAL547B, VAL547C, VAL611B, VAL611C
• C-D: ALA499D, ALA561C, ALA608C, ALA656D, ARG590D, ARG607C, ASN485D, ASN560C, ASN588D, ASN630C, ASN631C, ASP580C, GLN476D, GLN481D, GLU478D, GLU501D, GLU504D, GLY480D, GLY558C, GLY565C, GLY589D, GLY606C, GLY609C, ILE500D, ILE503D, LEU477D, LEU610C, LYS488D, LYS502D, LYS559C, LYS566C, LYS579C, LYS591D, LYS605C, PHE654D, PRO479D, PRO585D, SER496D, SER497D, SER563C, THR581C, THR629C, THR653D, THR655D, TYR484D, TYR498D, TYR564C, TYR569C, TYR576C, TYR582C, VAL562C, VAL611C, VAL628C