3NCA

x-ray structure of ketohexokinase in complex with a thieno pyridinol compound

• Total interactions analyzed: 1
• Total true interactions: 1
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 131
  • Norm. En. per Res.: -4.8959
• 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	-147.2551	-53.3325	-440.769	-641.3566	131	32	9	15507	4	48	49

Interface residues

• A-B: ALA226A, ALA69B, ALA74A, ALA74B, ARG108A, ARG108B, ARG141A, ARG141B, ARG176A, ARG176B, ARG31A, ARG31B, ARG36A, ARG36B, ASN102A, ASN102B, ASN103A, ASN105A, ASN105B, ASN107A, ASN107B, ASN42A, ASP114A, ASP114B, ASP119A, ASP15A, ASP15B, ASP194A, ASP21A, ASP21B, ASP27A, ASP27B, ASP70A, ASP70B, ASP93B, CYS32A, CYS32B, CYS98A, CYS98B, CYS99A, CYS99B, GLN35A, GLN35B, GLU139A, GLU173A, GLU26A, GLU26B, GLU29A, GLU29B, GLY106A, GLY106B, GLY255A, GLY41A, GLY66A, GLY66B, HIS113A, HIS113B, HIS67A, HIS67B, ILE100A, ILE100B, ILE101A, ILE101B, ILE110A, ILE110B, ILE17A, ILE17B, ILE30A, ILE30B, LEU112A, LEU112B, LEU117B, LEU11A, LEU11B, LEU14A, LEU14B, LEU19A, LEU19B, LEU254A, LEU33A, LEU33B, LEU72A, LEU72B, LYS174A, LYS174B, LYS193A, LYS22A, LYS22B, LYS25A, LYS25B, PHE71A, PHE71B, PRO175A, PRO24A, PRO24B, PRO95A, PRO95B, SER104A, SER104B, SER116A, SER116B, SER18A, SER18B, SER28A, SER28B, SER34A, SER34B, SER96A, SER96B, SER97A, SER97B, THR109A, THR109B, THR115A, THR115B, THR253A, THR94A, THR94B, TRP37A, TRP37B, TYR23A, TYR23B, VAL111A, VAL111B, VAL13B, VAL16A, VAL16B, VAL20A, VAL20B, VAL68A, VAL68B