3G5I

crystal structure of the e.coli riha pyrimidine nucleosidase bound to a iminoribitol-based inhibitor

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 102
  • Norm. En. per Res.: -4.7588
• 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	-13.6635	-13.5291	-164.938	-192.1306	99	3	3	8083	7	17	24
A-C	-100.7295	-5.1811	-379.492	-485.4025	102	9	8	13795	0	12	6
A-D	0.0	0.0	-0.4833	-0.4833	15	0	0	182	0	6	3
B-C	0.0	0.0	-0.5554	-0.5554	14	0	0	196	0	6	3
B-D	-58.2995	-4.8635	-373.569	-436.732	100	9	8	13837	0	12	6
C-D	-12.9917	-13.3483	-155.951	-182.291	100	2	3	7870	7	17	24

Interface residues

• A-B: ALA104A, ALA104B, ALA109A, ALA109B, ALA131A, ALA131B, ALA173A, ALA173B, ALA174A, ALA174B, ALA67A, ALA67B, ARG113A, ARG113B, ARG73A, ARG73B, ASN101A, ASN101B, ASN129A, ASN129B, ASN135A, ASN135B, ASP170B, CYS102A, CYS102B, GLN179A, GLN179B, GLN266A, GLN266B, GLN271A, GLN271B, GLU106A, GLU106B, GLU139A, GLU139B, GLU172A, GLU172B, GLU175A, GLU175B, GLU264A, GLU264B, GLU74A, GLU74B, GLY267A, GLY267B, GLY65A, GLY65B, GLY66A, GLY66B, HIS137A, HIS137B, HIS141A, HIS141B, ILE176A, ILE176B, LEU132A, LEU132B, LEU133A, LEU133B, LEU134A, LEU134B, LEU140A, LEU140B, LEU71A, LEU71B, LYS110A, LYS110B, LYS268A, LYS268B, LYS69A, LYS69B, MET72A, MET72B, PRO138A, PRO138B, PRO171A, PRO171B, PRO42A, PRO42B, PRO70A, PRO70B, SER136A, SER136B, SER180A, SER180B, THR103A, THR103B, THR128A, THR128B, THR265A, THR265B, VAL105A, VAL105B, VAL177A, VAL177B, VAL263A, VAL263B, VAL68A, VAL68B
• A-C: ALA153A, ALA153C, ALA162A, ALA162C, ALA163A, ALA163C, ARG259A, ARG259C, ASN158A, ASN158C, ASN284A, ASN284C, ASN287A, ASN287C, ASP190A, ASP190C, ASP277A, ASP277C, GLN179A, GLN179C, GLN266A, GLN266C, GLN271A, GLN271C, GLU164A, GLU164C, GLU175A, GLU175C, GLU230A, GLU230C, GLU264A, GLU264C, GLY155A, GLY155C, GLY157A, GLY157C, GLY233A, GLY233C, GLY262A, GLY262C, GLY267A, GLY267C, GLY272A, GLY272C, GLY283A, GLY283C, HIS193A, HIS193C, LEU156A, LEU156C, LEU189A, LEU189C, LEU281A, LEU281C, LYS231A, LYS231C, LYS268A, LYS268C, MET154A, MET154C, MET273A, MET273C, PHE178A, PHE178C, PHE234A, PHE234C, PRO161A, PRO161C, THR160A, THR160C, THR265A, THR265C, THR270A, THR270C, THR274A, THR274C, THR282A, THR282C, TRP159A, TRP159C, TRP232A, TRP232C, TRP260A, TRP260C, TYR269A, TYR269C, TYR278A, TYR278C, TYR279A, TYR279C, TYR280A, TYR280C, VAL261A, VAL261C, VAL263A, VAL263C, VAL275A, VAL275C, VAL276A, VAL276C, VAL292A, VAL292C
• A-D: ARG73A, ARG73D, GLN266A, GLN266D, GLN271A, GLN271D, GLU74D, GLY267A, GLY267D, LYS268A, LYS268D, MET72A, MET72D, TYR269A, TYR269D
• B-C: ARG73B, ARG73C, GLN266B, GLN266C, GLN271B, GLN271C, GLY267B, GLY267C, LYS268B, LYS268C, MET72B, MET72C, TYR269B, TYR269C
• B-D: ALA153B, ALA153D, ALA162B, ALA162D, ALA163B, ALA163D, ARG259B, ARG259D, ASN158B, ASN158D, ASN284B, ASN284D, ASN287B, ASN287D, ASP229D, ASP277B, ASP277D, GLN179B, GLN179D, GLN266B, GLN266D, GLN271B, GLN271D, GLU164B, GLU164D, GLU175B, GLU175D, GLU230D, GLU264B, GLU264D, GLY155B, GLY155D, GLY157B, GLY157D, GLY233B, GLY233D, GLY262B, GLY262D, GLY267B, GLY267D, GLY272B, GLY272D, GLY283B, GLY283D, HIS193B, HIS193D, LEU156B, LEU156D, LEU189B, LEU189D, LEU281B, LEU281D, LYS231B, LYS231D, LYS268B, LYS268D, MET154B, MET154D, MET273B, MET273D, PHE178B, PHE178D, PHE234B, PHE234D, PRO161B, PRO161D, THR160B, THR160D, THR265B, THR265D, THR270B, THR270D, THR274B, THR274D, THR282B, THR282D, TRP159B, TRP159D, TRP232B, TRP232D, TRP260B, TRP260D, TYR269B, TYR269D, TYR278B, TYR278D, TYR279B, TYR279D, TYR280B, TYR280D, VAL257B, VAL261B, VAL261D, VAL263B, VAL263D, VAL275B, VAL275D, VAL276B, VAL276D, VAL292B
• C-D: ALA104C, ALA104D, ALA109C, ALA109D, ALA131C, ALA131D, ALA173C, ALA173D, ALA174C, ALA174D, ALA67C, ALA67D, ARG113C, ARG113D, ARG73C, ARG73D, ASN101C, ASN101D, ASN129C, ASN129D, ASN135C, ASN135D, ASP170C, ASP170D, CYS102C, CYS102D, GLN179C, GLN179D, GLN266C, GLN266D, GLN271C, GLN271D, GLU106C, GLU106D, GLU139C, GLU139D, GLU172C, GLU172D, GLU175C, GLU175D, GLU264C, GLU264D, GLU74C, GLU74D, GLY267C, GLY267D, GLY65C, GLY65D, GLY66C, GLY66D, HIS137C, HIS137D, HIS141C, HIS141D, ILE176C, ILE176D, LEU132C, LEU132D, LEU133C, LEU133D, LEU134C, LEU134D, LEU140C, LEU140D, LEU71C, LEU71D, LYS110C, LYS110D, LYS268C, LYS268D, LYS69C, LYS69D, MET72C, MET72D, PRO138C, PRO138D, PRO171C, PRO171D, PRO42C, PRO42D, PRO70C, PRO70D, SER136C, SER136D, SER180C, SER180D, THR103C, THR103D, THR128C, THR128D, THR265C, THR265D, VAL105C, VAL105D, VAL177C, VAL177D, VAL263C, VAL263D, VAL68C, VAL68D