2IOD

binding of two substrate analogue molecules to dihydroflavonol-4-reductase alters the functional geometry of the catalytic site

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 53
  • Norm. En. per Res.: -3.8956
• 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	0.0	0.0	-0.693	-0.693	10	0	0	99	0	7	9
A-C	-30.3232	-63.8824	-90.0616	-184.2672	52	4	3	4063	4	19	19
A-D	0.0	-3.0822	-74.9018	-77.984	60	9	0	3534	1	30	25
B-D	-46.2585	-63.233	-96.9752	-206.4667	53	7	4	4205	4	18	19
C-D	0.0	0.0	-0.7944	-0.7944	4	0	0	40	0	7	5

Interface residues

• A-B: ARG33A, ASN182B, GLU6A, GLY29A, HIS57A, LYS246B, LYS53A, LYS76A, THR31A, TRP61A
• A-C: ASN286A, ASN286C, ASP143A, ASP143C, ASP284A, ASP284C, ASP299A, ASP299C, CYS146A, CYS146C, CYS291A, CYS291C, GLN135A, GLN135C, GLN138A, GLN138C, GLN225A, GLN225C, GLU144A, GLU144C, GLU285A, GLU285C, HIS137A, HIS137C, ILE252A, ILE252C, LEU139A, LEU139C, LEU287A, LEU287C, LYS288A, LYS288C, LYS295A, LYS295C, LYS296A, LYS296C, PHE292A, PHE292C, PRO140A, PRO140C, SER145A, SER145C, SER289A, SER289C, SER293A, SER293C, TRP147A, TRP147C, TYR142A, TYR142C, VAL141A, VAL141C
• A-D: ALA115A, ALA116A, ALA117A, ALA155D, ALA160D, ALA178A, ALA218D, ALA247A, ARG121A, ARG122A, ARG154D, ARG224D, ASN181A, ASN182A, ASN216D, ASN286D, ASP184A, ASP284D, CYS114A, GLU136D, GLU151D, GLU180A, GLU217D, GLU248A, GLU285D, GLY109A, GLY215D, GLY282D, HIS219D, ILE183A, ILE222D, LEU108A, LEU123A, LEU261D, LEU287D, LYS112A, LYS118A, LYS156D, LYS157D, LYS176A, LYS179A, LYS246A, LYS281D, LYS76A, MET111A, MET158D, PHE152D, PHE164D, PHE185A, PHE280D, PRO245A, SER113A, SER221D, THR119A, THR159D, TRP161D, TYR177A, TYR220D, VAL120A, VAL283D
• B-D: ASN286B, ASN286D, ASP143B, ASP143D, ASP284B, ASP284D, ASP299B, ASP299D, CYS146B, CYS146D, CYS291B, CYS291D, GLN135B, GLN135D, GLN138B, GLN138D, GLN225B, GLN225D, GLU144B, GLU144D, GLU285B, GLU285D, HIS137B, HIS137D, ILE252B, ILE252D, ILE259D, LEU139B, LEU139D, LEU287B, LEU287D, LYS288B, LYS288D, LYS295B, LYS295D, LYS296B, LYS296D, PHE292B, PHE292D, PRO140B, PRO140D, SER145B, SER145D, SER289B, SER289D, SER293B, SER293D, TRP147B, TRP147D, TYR142B, TYR142D, VAL141B, VAL141D
• C-D: GLU136C, LYS156C, LYS93D, PHE152C