2YL5

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-C
  • Int. Res.: 108
  • Norm. En. per Res.: -2.47
• Hub Node: A(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-B	-2.5333	-24.5595	-34.6861	-61.7789	43	2	0	1731	5	34	35
A-C	-43.2583	-27.0312	-196.474	-266.7634	108	11	0	7269	4	30	32
B-D	-41.108	-21.5226	-198.502	-261.1326	106	9	1	7335	4	31	34

Interface residues

• A-B: ALA713A, ALA985B, ALA991B, ARG651A, ARG651B, ASN647A, ASN647B, ASN710A, ASP1028B, ASP654B, GLN1039B, GLN648A, GLN648B, GLU658B, GLU718A, GLU721B, GLU958A, GLU961A, GLU961B, GLU962A, GLU962B, GLU963A, GLU988B, GLY711A, LEU646A, LEU714A, LYS1035B, LYS650B, LYS655B, LYS908A, LYS960A, LYS960B, LYS992B, PHE965A, PHE965B, PRO709A, THR645A, THR645B, THR712A, THR715A, TYR643A, TYR725B, TYR959A
• A-C: ALA1014A, ALA630A, ALA793A, ALA837A, ALA839A, ALA932C, ARG842A, ARG980A, ARG987A, ASN1016A, ASN1018A, ASN1020A, ASN632A, ASN880C, ASP663A, ASP730A, ASP763C, ASP790A, ASP857C, ASP859C, ASP860C, ASP866A, GLN814C, GLN823C, GLN845A, GLN885C, GLN930C, GLU627A, GLU724A, GLU841A, GLU856C, GLU938C, GLY732A, GLY786A, GLY794A, GLY815C, GLY843A, GLY878C, GLY945A, HIS625A, ILE731A, ILE734A, ILE798A, LEU1015A, LEU1019A, LEU629A, LEU819C, LEU844A, LEU868A, LEU881C, LEU895A, LEU931C, LYS1012A, LYS628A, LYS631A, LYS633A, LYS727A, LYS729A, LYS787A, LYS795A, LYS797A, LYS820C, LYS827C, LYS840A, LYS858C, LYS874C, LYS890C, LYS893A, LYS925C, LYS935C, MET626A, MET789A, MET838A, MET847A, PHE762C, PHE791A, PHE792A, PHE799A, PHE894A, PRO846A, PRO884C, PRO927C, SER728A, SER812C, SER883C, SER933C, THR1013A, THR796A, THR811C, THR926C, THR934C, THR943A, TRP821C, TRP876C, TRP877C, TYR1017A, TYR817C, TYR818C, TYR822C, TYR854C, TYR855C, TYR871C, TYR879C, TYR886C, TYR936C, VAL634A, VAL939C, VAL944A
• B-D: ALA1014B, ALA630B, ALA793B, ALA837B, ALA839B, ALA882D, ALA932D, ARG842B, ARG980B, ARG987B, ASN1016B, ASN1018B, ASN1020B, ASN632B, ASN880D, ASP663B, ASP730B, ASP763D, ASP790B, ASP857D, ASP859D, ASP860D, ASP866B, GLN814D, GLN823D, GLN845B, GLN885D, GLN930D, GLU627B, GLU841B, GLU856D, GLU938D, GLY623B, GLY786B, GLY794B, GLY843B, GLY878D, GLY945B, HIS625B, ILE731B, ILE734B, ILE798B, LEU1015B, LEU1019B, LEU1030B, LEU629B, LEU844B, LEU868B, LEU881D, LEU895B, LEU931D, LEU986B, LYS1012B, LYS628B, LYS631B, LYS727B, LYS729B, LYS787B, LYS795B, LYS797B, LYS820D, LYS827D, LYS840B, LYS858D, LYS874D, LYS890D, LYS893B, LYS925D, LYS935D, MET626B, MET789B, MET838B, MET847B, PHE762D, PHE791B, PHE792B, PHE799B, PHE894B, PRO846B, PRO884D, SER624B, SER728B, SER812D, SER883D, SER933D, THR1013B, THR796B, THR811D, THR934D, THR943B, TRP821D, TRP876D, TRP877D, TYR1017B, TYR817D, TYR818D, TYR822D, TYR854D, TYR855D, TYR879D, TYR886D, TYR936D, TYR983B, VAL634B, VAL939D, VAL944B