2QE0

thioacylenzyme intermediate of gapn from s. mutans, new data integration and refinement.

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 91
  • Norm. En. per Res.: -4.111
• 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	-169.6078	-75.9889	-667.013	-912.6097	252	29	23	27874	6	58	56
A-C	-69.2812	-83.6405	-207.971	-360.8927	93	18	2	7833	7	46	33
A-D	-111.9241	-36.0019	-292.294	-440.22	111	16	10	12018	4	47	44
B-C	-100.2716	-35.1677	-294.49	-429.9293	112	20	10	12103	4	48	44
B-D	-76.4691	-88.3063	-209.326	-374.1013	91	19	2	7961	8	46	33
C-D	-197.6949	-68.0717	-686.298	-952.0646	257	21	22	28145	7	58	58

Interface residues

• A-B: ALA105A, ALA105B, ALA111A, ALA111B, ALA130A, ALA130B, ALA137A, ALA137B, ALA242A, ALA242B, ALA407A, ALA407B, ALA417A, ALA417B, ALA421A, ALA421B, ALA447A, ALA447B, ALA452A, ALA452B, ALA58A, ALA58B, ARG103A, ARG103B, ARG140A, ARG140B, ARG141A, ARG141B, ARG237A, ARG237B, ARG245A, ARG245B, ARG437A, ARG437B, ARG57A, ARG57B, ASN109A, ASN109B, ASN158A, ASN158B, ASN224A, ASN224B, ASN271A, ASN271B, ASN399A, ASN399B, ASN412A, ASN412B, ASN432A, ASN432B, ASN433A, ASN433B, ASN441A, ASN441B, ASP440A, ASP440B, ASP473A, ASP473B, GLN221A, GLN221B, GLN406A, GLN406B, GLN423A, GLN423B, GLN436A, GLN436B, GLN455A, GLN455B, GLU106A, GLU106B, GLU114A, GLU114B, GLU121A, GLU121B, GLU124A, GLU124B, GLU129A, GLU129B, GLU142A, GLU142B, GLU219A, GLU219B, GLU236A, GLU236B, GLU402A, GLU402B, GLU422A, GLU422B, GLU425A, GLU425B, GLU462A, GLU462B, GLY125A, GLY125B, GLY126A, GLY126B, GLY235A, GLY235B, GLY239A, GLY239B, GLY243A, GLY243B, GLY252A, GLY252B, GLY404A, GLY404B, GLY419A, GLY419B, GLY427A, GLY427B, GLY438A, GLY438B, GLY446A, GLY446B, GLY451A, GLY451B, GLY453A, GLY453B, GLY456A, GLY456B, HIS430A, HIS430B, ILE107A, ILE107B, ILE108A, ILE108B, ILE136A, ILE136B, ILE238A, ILE238B, ILE247A, ILE247B, ILE409A, ILE409B, ILE420A, ILE420B, ILE431A, ILE431B, ILE454A, ILE454B, ILE474A, ILE474B, LEU123A, LEU123B, LEU249A, LEU249B, LEU251A, LEU251B, LEU267A, LEU267B, LEU405A, LEU405B, LEU424A, LEU424B, LEU445A, LEU445B, LYS133A, LYS133B, LYS134A, LYS134B, LYS135A, LYS135B, LYS240A, LYS240B, LYS434A, LYS434B, LYS448A, LYS448B, LYS449A, LYS449B, LYS458A, LYS458B, LYS468A, LYS468B, LYS475A, LYS475B, LYS50A, LYS50B, MET241A, MET241B, MET244A, MET244B, PHE128A, PHE128B, PHE414A, PHE414B, PHE418A, PHE418B, PHE442A, PHE442B, PHE444A, PHE444B, PHE472A, PHE472B, PRO143A, PRO143B, PRO246A, PRO246B, PRO443A, PRO443B, PRO54A, PRO54B, SER127A, SER127B, SER132A, SER132B, SER408A, SER450A, SER450B, SER469A, SER469B, THR104A, THR104B, THR232A, THR232B, THR428A, THR428B, THR435A, THR435B, THR439A, THR439B, THR465A, THR465B, THR466A, THR466B, TYR110A, TYR110B, TYR403A, TYR403B, TYR459A, TYR459B, VAL102A, VAL102B, VAL122A, VAL122B, VAL138A, VAL138B, VAL139A, VAL139B, VAL144A, VAL426A, VAL426B, VAL429A, VAL429B, VAL457A, VAL457B, VAL467A, VAL467B, VAL470A, VAL470B, VAL471A, VAL471B
• A-C: ALA111A, ALA111C, ALA112A, ALA112C, ALA417A, ALA417C, ALA421A, ALA421C, ARG117A, ARG117C, ARG416A, ARG416C, ASN109A, ASN109C, ASN441A, ASN441C, ASP413A, ASP413C, ASP473A, ASP473C, GLN423A, GLN423C, GLU106A, GLU106C, GLU113A, GLU113C, GLU114A, GLU114C, GLU119A, GLU119C, GLU124A, GLU124C, GLU422A, GLU422C, GLY115A, GLY115C, GLY120A, GLY120C, GLY419A, GLY419C, HIS69A, HIS69C, ILE107A, ILE107C, ILE108A, ILE108C, ILE136A, ILE136C, ILE420A, ILE420C, ILE431A, ILE431C, ILE461A, ILE461C, ILE474A, ILE474C, ILE62A, ILE62C, LEU116A, LEU116C, LYS133A, LYS133C, LYS134A, LYS134C, LYS458A, LYS458C, LYS475A, LYS475C, MET118A, MET118C, PHE414A, PHE414C, PHE418A, PHE418C, PHE442A, PHE442C, PHE472A, PHE472C, PRO415A, PRO415C, THR439A, TYR110A, TYR110C, TYR459A, TYR459C, TYR61A, TYR61C, VAL122A, VAL122C, VAL138A, VAL138C, VAL457A, VAL457C
• A-D: ALA130A, ALA130D, ALA131A, ALA131D, ALA137A, ALA137D, ALA417A, ALA417D, ALA55A, ALA55D, ALA58A, ALA58D, ALA65A, ALA65D, ARG117A, ARG117D, ARG140A, ARG140D, ARG141A, ARG141D, ARG416A, ARG416D, ARG57A, ARG57D, ARG64A, ARG64D, ASN412A, ASN412D, ASN432A, ASN432D, ASP262A, ASP262D, ASP413A, ASP413D, GLU113A, GLU113D, GLU119A, GLU119D, GLU121A, GLU121D, GLU124A, GLU124D, GLU129A, GLU129D, GLU63A, GLU63D, GLY115A, GLY115D, GLY120A, GLY120D, GLY125A, GLY125D, GLY126A, GLY126D, ILE136A, ILE136D, ILE169A, ILE169D, ILE431A, ILE431D, ILE474A, ILE474D, ILE62A, ILE62D, LEU116A, LEU116D, LEU123A, LEU123D, LEU59A, LEU59D, LYS133A, LYS133D, LYS134A, LYS134D, LYS135A, LYS135D, LYS468A, MET118A, MET118D, PHE128A, PHE128D, PHE414A, PHE414D, PHE418A, PHE418D, PHE472A, PHE472D, PRO415A, PRO415D, SER127A, SER127D, SER132A, SER132D, SER469A, SER469D, SER60A, SER60D, THR411A, THR411D, TRP56A, TRP56D, TYR61A, TYR61D, VAL122A, VAL122D, VAL138A, VAL138D, VAL139A, VAL139D, VAL470A, VAL470D
• B-C: ALA130B, ALA130C, ALA131B, ALA131C, ALA137B, ALA137C, ALA417B, ALA417C, ALA55B, ALA55C, ALA58B, ALA58C, ALA65B, ALA65C, ALA66C, ARG117B, ARG117C, ARG140B, ARG140C, ARG141B, ARG141C, ARG416B, ARG416C, ARG57B, ARG57C, ARG64B, ARG64C, ASN412B, ASN412C, ASN432B, ASN432C, ASP262C, ASP413B, ASP413C, GLU113B, GLU113C, GLU119B, GLU119C, GLU121B, GLU121C, GLU124B, GLU124C, GLU129B, GLU129C, GLU63B, GLU63C, GLY115B, GLY115C, GLY120B, GLY120C, GLY125B, GLY125C, GLY126B, GLY126C, ILE136B, ILE136C, ILE169B, ILE169C, ILE431B, ILE431C, ILE474B, ILE474C, ILE62B, ILE62C, LEU116B, LEU116C, LEU123B, LEU123C, LEU59B, LEU59C, LYS133B, LYS133C, LYS134B, LYS134C, LYS135B, LYS135C, LYS468B, LYS468C, MET118B, MET118C, PHE128B, PHE128C, PHE414B, PHE414C, PHE418B, PHE418C, PHE472B, PHE472C, PRO415B, PRO415C, SER127B, SER127C, SER132B, SER132C, SER469B, SER469C, SER60B, SER60C, THR411B, THR411C, TRP56B, TRP56C, TYR61B, TYR61C, VAL122B, VAL122C, VAL138B, VAL138C, VAL139B, VAL139C, VAL470B, VAL470C
• B-D: ALA111B, ALA111D, ALA112B, ALA112D, ALA417B, ALA417D, ALA421B, ALA421D, ARG117B, ARG117D, ARG416B, ARG416D, ASN109B, ASN109D, ASN441B, ASN441D, ASP413B, ASP413D, ASP473B, ASP473D, GLN423B, GLN423D, GLU106B, GLU106D, GLU113B, GLU113D, GLU114B, GLU114D, GLU119B, GLU119D, GLU124B, GLU124D, GLU422B, GLU422D, GLY115B, GLY115D, GLY120B, GLY120D, GLY419B, GLY419D, HIS69B, HIS69D, ILE107B, ILE107D, ILE108B, ILE108D, ILE136B, ILE136D, ILE420B, ILE420D, ILE431D, ILE461B, ILE461D, ILE474B, ILE474D, ILE62B, ILE62D, LEU116B, LEU116D, LYS133B, LYS133D, LYS134B, LYS134D, LYS458B, LYS458D, LYS475B, LYS475D, MET118B, MET118D, PHE414B, PHE414D, PHE418B, PHE418D, PHE442B, PHE442D, PHE472B, PHE472D, PRO415B, PRO415D, TYR110B, TYR110D, TYR459B, TYR459D, TYR61B, TYR61D, VAL122B, VAL122D, VAL138B, VAL138D, VAL457B, VAL457D
• C-D: ALA105C, ALA105D, ALA111C, ALA111D, ALA130C, ALA130D, ALA131C, ALA131D, ALA137C, ALA137D, ALA242C, ALA242D, ALA407C, ALA407D, ALA417C, ALA417D, ALA421C, ALA421D, ALA447C, ALA447D, ALA452C, ALA452D, ALA58C, ALA58D, ARG103C, ARG103D, ARG140C, ARG140D, ARG141C, ARG141D, ARG237C, ARG237D, ARG245C, ARG245D, ARG437C, ARG437D, ARG57C, ARG57D, ASN109C, ASN109D, ASN158C, ASN158D, ASN224C, ASN224D, ASN271C, ASN271D, ASN399C, ASN399D, ASN412C, ASN412D, ASN432C, ASN432D, ASN433C, ASN433D, ASN441C, ASN441D, ASP440C, ASP440D, ASP473C, ASP473D, GLN221C, GLN221D, GLN406C, GLN406D, GLN423C, GLN423D, GLN436C, GLN436D, GLN455C, GLN455D, GLU106C, GLU106D, GLU114C, GLU114D, GLU121C, GLU121D, GLU124C, GLU124D, GLU129C, GLU129D, GLU142C, GLU142D, GLU219C, GLU219D, GLU236C, GLU236D, GLU402C, GLU402D, GLU422C, GLU422D, GLU425C, GLU425D, GLU462C, GLU462D, GLY125C, GLY125D, GLY126C, GLY126D, GLY233C, GLY235C, GLY235D, GLY239C, GLY239D, GLY243C, GLY243D, GLY252C, GLY252D, GLY404C, GLY404D, GLY419C, GLY419D, GLY427C, GLY427D, GLY438C, GLY438D, GLY446C, GLY446D, GLY451C, GLY451D, GLY453C, GLY453D, GLY456C, GLY456D, HIS430C, HIS430D, ILE107C, ILE107D, ILE108C, ILE108D, ILE136C, ILE136D, ILE238C, ILE238D, ILE247C, ILE247D, ILE409C, ILE409D, ILE420C, ILE420D, ILE431C, ILE431D, ILE454C, ILE454D, ILE474C, ILE474D, LEU123C, LEU123D, LEU249C, LEU249D, LEU251C, LEU251D, LEU267C, LEU267D, LEU405C, LEU405D, LEU424C, LEU424D, LEU445C, LEU445D, LYS133C, LYS133D, LYS134C, LYS134D, LYS135C, LYS135D, LYS240C, LYS240D, LYS434C, LYS434D, LYS448C, LYS448D, LYS449C, LYS449D, LYS458C, LYS458D, LYS468C, LYS468D, LYS475C, LYS475D, LYS50C, LYS50D, MET241C, MET241D, MET244C, MET244D, PHE128C, PHE128D, PHE414C, PHE414D, PHE418C, PHE418D, PHE442C, PHE442D, PHE444C, PHE444D, PHE472C, PHE472D, PRO143C, PRO143D, PRO246C, PRO246D, PRO443C, PRO443D, PRO54C, PRO54D, SER127C, SER127D, SER132C, SER132D, SER408C, SER408D, SER450C, SER450D, SER469C, SER469D, THR104C, THR104D, THR232C, THR232D, THR428C, THR428D, THR435C, THR435D, THR439C, THR439D, THR465C, THR465D, THR466C, THR466D, TYR110C, TYR110D, TYR403C, TYR403D, TYR459C, TYR459D, VAL102C, VAL102D, VAL122C, VAL122D, VAL138C, VAL138D, VAL139C, VAL139D, VAL144C, VAL144D, VAL426C, VAL426D, VAL429C, VAL429D, VAL457C, VAL457D, VAL467C, VAL467D, VAL470C, VAL470D, VAL471C, VAL471D