1WOK

crystal structure of catalytic domain of human poly(adp- ribose) polymerase complexed with a quinoxaline-type inhibitor

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 110
  • Norm. En. per Res.: -2.5648
• Hub Node: A(2)

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-C	-55.8047	-25.2161	-201.103	-282.1238	110	19	2	7495	5	37	30
A-D	-4.8591	3.3424	-113.914	-115.4307	70	10	0	5913	2	30	24
B-C	-20.4765	-1.6458	-109.768	-131.8902	70	7	0	5503	2	30	25
B-D	-36.7843	-11.719	-196.269	-244.7724	121	18	2	8093	3	40	36

Interface residues

• A-C: ALA685C, ALA755A, ALA755C, ALA760A, ALA760C, ALA823A, ALA828A, ALA828C, ARG865A, ARG865C, ASN734A, ASN734C, ASN754A, ASN754C, ASN827A, ASN827C, ASN906A, ASN906C, ASP726A, ASP726C, ASP731A, ASP731C, ASP743A, ASP743C, ASP756A, ASP756C, ASP914A, ASP914C, GLN722C, GLN728A, GLN728C, GLN759A, GLN912A, GLN912C, GLU688A, GLU688C, GLU690A, GLU690C, GLY723A, GLY723C, GLY745A, GLY745C, GLY913A, GLY913C, HIS742A, HIS822A, HIS822C, HIS826A, HIS826C, HIS909A, HIS909C, ILE691A, ILE691C, ILE729A, ILE729C, LEU730A, LEU730C, LEU751C, LEU985A, LEU985C, LYS1010A, LYS1010C, LYS684A, LYS684C, LYS747A, LYS747C, LYS748A, LYS748C, LYS953A, MET686C, MET746A, MET746C, PHE1009A, PHE1009C, PHE744A, PHE744C, PRO749A, PRO749C, PRO750A, PRO750C, PRO915A, SER721C, SER724A, SER724C, SER725A, SER725C, SER727A, SER727C, SER757A, SER757C, SER902A, SER911A, SER911C, THR1011A, THR1011C, THR824A, THR824C, THR825A, THR825C, THR910A, THR910C, TYR689A, TYR689C, TYR829A, TYR829C, TYR986A, TYR986C, VAL687A, VAL687C, VAL720C
• A-D: ARG858D, ASN856A, ASN856D, ASN928A, ASN928D, ASN961D, ASN980A, ASN980D, ASN987D, ASP957A, ASP957D, ASP981A, ASP981D, GLU931A, GLU931D, GLY944A, GLY944D, GLY952A, GLY952D, GLY978A, GLY978D, HIS855A, HIS855D, HIS934A, HIS934D, HIS946A, HIS946D, ILE938A, ILE938D, ILE975A, ILE975D, LEU932A, LEU932D, LEU941A, LEU941D, LEU951A, LEU951D, LYS933A, LYS933D, LYS940A, LYS940D, LYS943A, LYS943D, LYS945A, LYS945D, LYS949A, LYS949D, MET929A, MET929D, PRO942A, PRO942D, PRO956D, PRO958A, PRO958D, SER936A, SER936D, SER959A, SER959D, SER976A, SER976D, SER977A, SER977D, THR955A, THR955D, THR982A, THR982D, TYR930A, TYR930D, VAL979A, VAL979D
• B-C: ARG858B, ARG858C, ASN856B, ASN856C, ASN928B, ASN928C, ASN980B, ASN980C, ASP957B, ASP957C, ASP981B, ASP981C, GLU931B, GLU931C, GLY944B, GLY944C, GLY952C, GLY978B, GLY978C, HIS855B, HIS855C, HIS934B, HIS934C, HIS946B, ILE938B, ILE938C, ILE975B, ILE975C, LEU932B, LEU932C, LEU941B, LEU941C, LEU951B, LEU951C, LYS933B, LYS933C, LYS940B, LYS940C, LYS943B, LYS943C, LYS945B, LYS945C, LYS949B, LYS949C, LYS953C, MET929B, MET929C, PRO942B, PRO942C, PRO956B, PRO956C, PRO958B, PRO958C, SER936B, SER936C, SER959B, SER959C, SER976B, SER976C, SER977B, SER977C, THR954C, THR955B, THR955C, THR982B, THR982C, TYR930B, TYR930C, VAL979B, VAL979C
• B-D: ALA685B, ALA685D, ALA755B, ALA755D, ALA760B, ALA760D, ALA823B, ALA828B, ALA828D, ARG865B, ASN734B, ASN734D, ASN753B, ASN753D, ASN754B, ASN754D, ASN827B, ASN827D, ASN906B, ASN906D, ASP726B, ASP726D, ASP731B, ASP731D, ASP743B, ASP743D, ASP756B, ASP756D, ASP914D, GLN722B, GLN722D, GLN728B, GLN728D, GLN759B, GLN759D, GLN912B, GLN912D, GLU688B, GLU688D, GLU690B, GLU690D, GLU763B, GLU763D, GLY723B, GLY723D, GLY745B, GLY745D, GLY913B, GLY913D, HIS742B, HIS742D, HIS822D, HIS826B, HIS826D, HIS909B, HIS909D, ILE691B, ILE691D, ILE729B, ILE729D, LEU730B, LEU730D, LEU751B, LEU751D, LEU985B, LEU985D, LYS1010B, LYS1010D, LYS684B, LYS684D, LYS747B, LYS747D, LYS748B, LYS748D, LYS761B, LYS761D, LYS903B, LYS903D, LYS953B, MET686B, MET746B, MET746D, PHE1009B, PHE1009D, PHE744B, PHE744D, PRO749B, PRO749D, PRO750B, PRO750D, SER721D, SER724B, SER724D, SER725B, SER725D, SER727B, SER727D, SER757B, SER757D, SER902B, SER902D, SER911B, SER911D, THR1011B, THR1011D, THR824B, THR824D, THR825B, THR825D, THR910B, THR910D, TYR689B, TYR689D, TYR829B, TYR829D, TYR986B, TYR986D, VAL687B, VAL687D, VAL720D, VAL758B