2GYI

design, synthesis, and characterization of a potent xylose isomerase inhibitor, d-threonohydroxamic acid, and high-resolution x-ray crystallographic structure of the enzyme-inhibitor complex

• Total interactions analyzed: 1
• Total true interactions: 1
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 139
  • Norm. En. per Res.: -3.2355
• 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	-66.4389	31.9973	-415.296	-449.7376	139	30	4	16221	8	68	78

Interface residues

• A-B: ALA142A, ALA142B, ALA147A, ALA147B, ALA223A, ALA223B, ALA261A, ALA261B, ALA28A, ALA28B, ARG139A, ARG139B, ARG187A, ARG187B, ARG22A, ARG22B, ARG258A, ARG258B, ARG291A, ARG291B, ARG30A, ARG30B, ASN106A, ASN106B, ASN184A, ASN184B, ASN246A, ASN91A, ASN91B, ASP100A, ASP100B, ASP189A, ASP189B, ASP23A, ASP23B, ASP254A, ASP254B, ASP256A, ASP256B, ASP27A, ASP27B, ASP286A, ASP286B, ASP294A, ASP294B, GLN20A, GLN20B, GLN248A, GLN248B, GLN255A, GLN255B, GLU143A, GLU143B, GLU185A, GLU185B, GLU216A, GLU216B, GLU293A, GLU293B, GLY101A, GLY101B, GLY138A, GLY138B, GLY141A, GLY141B, GLY188A, GLY188B, GLY21A, GLY21B, GLY250A, GLY250B, GLY262A, GLY262B, GLY26A, GLY26B, HIS219A, HIS219B, HIS53A, HIS53B, HIS95A, HIS95B, ILE190A, ILE190B, ILE251A, ILE251B, LEU257A, LEU257B, LEU92A, LEU92B, LYS148A, LYS148B, LYS182A, LYS182B, LYS252A, LYS252B, LYS288A, LYS288B, LYS99A, LYS99B, MET222A, MET222B, PHE25A, PHE25B, PHE60B, PHE93A, PHE93B, PHE98A, PHE98B, PRO183A, PRO183B, PRO186A, PRO186B, PRO24A, PRO24B, PRO289A, PRO290A, PRO290B, PRO96A, PRO96B, SER144A, SER144B, SER249A, SER249B, THR292A, THR292B, THR29A, THR29B, THR94A, THR94B, TRP136A, TRP136B, TRP15A, TRP15B, TRP19A, TRP19B, TYR253A, TYR253B, VAL97A, VAL97B