2YLA

inhibition of the pneumococcal virulence factor strh and molecular insights into n-glycan recognition and hydrolysis

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 108
  • Norm. En. per Res.: -2.3537
• Hub Node: B(2)

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-D	-40.5526	-18.8495	-194.794	-254.1961	108	12	0	7157	3	30	33
B-C	-38.1271	-4.0233	-190.904	-233.0543	106	10	0	7057	3	31	32
B-D	0.0	-1.7316	-16.8601	-18.5917	41	0	0	1198	0	34	33

Interface residues

• A-D: ALA1014A, ALA630A, ALA726A, ALA793A, ALA810D, ALA837A, ALA839A, ALA882D, ALA932D, ARG842A, ARG980A, ARG987A, ASN1016A, ASN1018A, ASN1020A, ASN632A, ASN880D, ASP663A, ASP730A, ASP763D, ASP790A, ASP857D, ASP859D, ASP860D, ASP866A, GLN814D, GLN823D, GLN845A, GLN885D, GLN930D, GLU627A, GLU724A, GLU841A, GLU856D, GLU938D, GLY623A, GLY732A, GLY786A, GLY794A, GLY843A, GLY875D, GLY878D, GLY945A, HIS625A, ILE731A, ILE734A, ILE798A, LEU1015A, LEU1019A, LEU1030A, LEU629A, LEU844A, LEU868A, LEU881D, LEU895A, LEU931D, LYS1012A, LYS628A, LYS631A, LYS727A, LYS729A, LYS787A, LYS795A, LYS797A, LYS820D, LYS840A, LYS858D, LYS874D, LYS890D, LYS893A, LYS935D, MET626A, MET789A, MET838A, MET847A, PHE762D, PHE791A, PHE792A, PHE799A, PHE894A, PRO846A, PRO884D, SER624A, SER728A, SER812D, SER883D, SER933D, THR1013A, THR796A, THR811D, THR934D, THR943A, TRP821D, TRP876D, TRP877D, TYR1017A, TYR817D, TYR818D, TYR822D, TYR854D, TYR855D, TYR879D, TYR886D, TYR936D, TYR983A, VAL634A, VAL939D, VAL944A
• B-C: ALA1014C, ALA630C, ALA726C, ALA793C, ALA837C, ALA839C, ALA882B, ALA932B, ARG842C, ARG980C, ARG987C, ASN1016C, ASN1018C, ASN1020C, ASN632C, ASN880B, ASP663C, ASP730C, ASP763B, ASP790C, ASP857B, ASP859B, ASP860B, ASP866C, GLN814B, GLN823B, GLN845C, GLN885B, GLN930B, GLU627C, GLU841C, GLU856B, GLU938B, GLY732C, GLY786C, GLY794C, GLY843C, GLY878B, GLY945C, HIS625C, ILE731C, ILE734C, ILE798C, LEU1015C, LEU1019C, LEU1030C, LEU629C, LEU844C, LEU868C, LEU881B, LEU895C, LEU931B, LEU986C, LYS1012C, LYS628C, LYS631C, LYS633C, LYS727C, LYS729C, LYS787C, LYS795C, LYS797C, LYS820B, LYS827B, LYS840C, LYS858B, LYS874B, LYS890B, LYS893C, LYS935B, MET626C, MET789C, MET838C, MET847C, PHE762B, PHE791C, PHE792C, PHE799C, PHE894C, PRO846C, PRO884B, SER728C, SER812B, SER883B, SER933B, THR1013C, THR796C, THR811B, THR934B, THR943C, TRP821B, TRP876B, TRP877B, TYR1017C, TYR817B, TYR818B, TYR822B, TYR854B, TYR855B, TYR879B, TYR886B, TYR936B, TYR983C, VAL634C, VAL939B, VAL944C
• B-D: ALA1032B, ALA985B, ALA991B, ARG651B, ARG651D, ARG987B, ASN647B, ASN647D, ASN710D, ASP1028B, ASP654B, GLN1039B, GLN648B, GLN648D, GLU658B, GLU718D, GLU958D, GLU961B, GLU961D, GLU962B, GLU962D, GLU963D, GLU966D, GLU988B, GLU989B, GLY711D, LEU646D, LYS1035B, LYS650B, LYS655B, LYS655D, LYS908D, LYS960D, LYS992B, PHE965B, PHE965D, PRO709D, THR645D, THR715D, TYR643D, TYR725B