3NHU

x-ray crystallographic structure activity relationship (sar) of casimiroin and its analogs bound to human quinone reductase 2

• Total interactions analyzed: 1
• Total true interactions: 1
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 197
  • Norm. En. per Res.: -3.8991
• 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-B	-128.9829	-13.5565	-625.577	-768.1164	197	14	6	22574	2	38	37

Interface residues

• A-B: ALA110A, ALA110B, ALA125A, ALA125B, ALA224A, ALA224B, ALA50A, ALA50B, ARG118A, ARG118B, ARG165A, ARG165B, ARG49A, ARG49B, ASN161A, ASN161B, ASN45A, ASN45B, ASN61A, ASN61B, ASN66A, ASN66B, ASP117A, ASP117B, ASP133A, ASP133B, ASP163A, ASP163B, ASP52A, ASP52B, ASP54A, ASP54B, ASP83A, ASP83B, CYS121A, CYS121B, CYS179A, CYS179B, GLN122A, GLN122B, GLN12A, GLN12B, GLN230A, GLN230B, GLU13A, GLU13B, GLU193A, GLU193B, GLU47A, GLU47B, GLU63A, GLU63B, GLY114A, GLY114B, GLY149A, GLY149B, GLY150A, GLY150B, GLY159A, GLY159B, GLY162A, GLY162B, GLY174A, GLY174B, GLY180A, GLY180B, GLY229A, GLY229B, GLY68A, GLY68B, HIS11A, HIS11B, HIS173A, HIS173B, HIS177A, HIS177B, HIS225A, HIS225B, HIS227A, HIS227B, ILE111A, ILE111B, ILE128A, ILE128B, ILE194A, ILE194B, LEU103A, LEU103B, LEU112A, LEU112B, LEU120A, LEU120B, LEU137B, LEU168A, LEU168B, LEU171A, LEU171B, LEU176A, LEU176B, LEU41A, LEU41B, LYS113A, LYS113B, LYS157A, LYS157B, LYS15A, LYS15B, LYS53A, LYS53B, MET116A, MET116B, MET154A, MET154B, MET44A, MET44B, PHE101A, PHE101B, PHE106A, PHE106B, PHE124A, PHE124B, PHE126A, PHE126B, PHE131A, PHE131B, PHE167A, PHE167B, PHE178A, PHE178B, PHE17A, PHE17B, PHE228A, PHE228B, PHE46A, PHE46B, PHE65A, PHE65B, PRO102A, PRO102B, PRO109A, PRO109B, PRO129A, PRO14A, PRO14B, PRO170A, PRO170B, PRO192A, PRO48A, PRO48B, PRO62A, PRO62B, SER107A, SER107B, SER164A, SER164B, SER16A, SER16B, THR156A, THR156B, THR158A, THR158B, THR175A, THR175B, THR223A, THR223B, THR51A, THR51B, THR71A, THR71B, TRP105A, TRP105B, TRP115A, TRP115B, TRP169A, TRP169B, TYR104A, TYR104B, TYR132A, TYR132B, TYR155A, TYR155B, TYR166A, TYR166B, TYR42A, TYR42B, TYR67A, TYR67B, VAL108A, VAL108B, VAL119A, VAL119B, VAL160A, VAL160B, VAL64A, VAL64B, VAL69A, VAL69B