3NM3

the crystal structure of candida glabrata thi6, a bifunctional enzyme involved in thiamin biosyhthesis of eukaryotes

• Total interactions analyzed: 15
• Total true interactions: 9
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 83
  • Norm. En. per Res.: -2.7226
• 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-C	-22.7099	78.4979	-175.672	-119.884	70	11	2	7842	1	43	40
A-E	-37.0423	-26.0357	-155.75	-218.828	83	10	2	6541	3	7	13
A-F	-26.8771	-23.2263	-164.19	-214.2935	88	12	2	6734	3	8	12
B-C	-22.8313	-23.4232	-155.241	-201.4955	84	9	2	6532	3	8	13
B-D	-23.6814	-20.7694	-155.46	-199.9108	84	7	2	6532	2	7	13
B-F	-12.5992	90.8625	-165.95	-87.6866	73	6	2	7686	0	37	40
C-D	-16.0457	-19.758	-144.544	-180.3477	82	7	2	6145	2	7	11
D-E	-9.7749	81.4054	-203.783	-132.1525	73	9	2	8467	0	39	45
E-F	-38.1894	-20.7847	-167.003	-225.9772	83	9	2	6616	2	8	13

Interface residues

• A-C: ALA49A, ALA49C, ALA58C, ALA81A, ALA81C, ALA83A, ALA83C, ARG77A, ARG77C, ASN148C, ASP50A, ASP50C, ASP76A, ASP76C, ASP79A, ASP79C, ASP94A, ASP94C, ASP95A, ASP95C, GLN93A, GLN93C, GLU123A, GLU56A, GLU56C, GLY85A, GLY85C, GLY92A, GLY92C, ILE101A, ILE101C, ILE55A, ILE55C, ILE78A, ILE78C, ILE84A, ILE84C, ILE98A, LEU104A, LEU104C, LEU59A, LEU59C, LYS103A, LYS103C, LYS47A, LYS47C, LYS52A, LYS52C, MET100A, MET100C, MET82A, MET82C, MET96A, MET96C, PHE53A, PHE53C, PHE54A, PHE54C, PRO97A, PRO97C, THR51A, THR51C, TRP113A, TRP113C, VAL105A, VAL105C, VAL80A, VAL80C, VAL91A, VAL91C
• A-E: ALA280E, ALA285E, ALA318E, ALA346A, ALA520E, ARG350A, ARG523E, ARG526E, ASN272A, ASN272E, ASN277A, ASN277E, ASN281A, ASN281E, ASN300E, ASN508A, ASP301E, ASP519E, CYS507A, GLN268E, GLN276A, GLN276E, GLN296E, GLN514A, GLN514E, GLU294E, GLU298E, GLU348A, GLU516A, GLU516E, GLY279A, GLY279E, GLY287E, GLY315A, GLY343A, GLY509A, GLY511A, HIS269E, HIS275A, HIS275E, ILE291E, ILE295E, ILE305E, ILE518E, LEU266E, LEU284E, LEU286E, LEU302E, LEU351A, LEU352A, LEU353A, LEU517E, LEU521E, LYS273A, LYS273E, LYS506E, MET292E, PHE278A, PHE278E, PHE513A, PRO290E, PRO319E, SER293E, SER297E, SER316A, SER510A, SER512A, SER512E, THR271E, THR283E, THR314A, THR347A, THR349A, TYR522E, VAL274A, VAL274E, VAL282E, VAL299E, VAL317A, VAL317E, VAL342A, VAL515A, VAL515E
• A-F: ALA280A, ALA285A, ALA303A, ALA304A, ALA318A, ALA318F, ALA346F, ALA520A, ARG350F, ARG523A, ARG526A, ASN272A, ASN272F, ASN277A, ASN277F, ASN281A, ASN281F, ASN300A, ASN508F, ASP301A, ASP519A, CYS507F, GLN268A, GLN276A, GLN276F, GLN296A, GLN514A, GLN514F, GLU294A, GLU298A, GLU348F, GLU516A, GLU516F, GLY279A, GLY279F, GLY287A, GLY315F, GLY343F, GLY509F, GLY511A, GLY511F, HIS269A, HIS275A, HIS275F, ILE291A, ILE295A, ILE305A, ILE518A, ILE518F, LEU266A, LEU284A, LEU286A, LEU302A, LEU351F, LEU352F, LEU353F, LEU517A, LEU521A, LYS273A, LYS273F, LYS506A, MET292A, PHE278A, PHE278F, PHE513F, PRO290A, PRO319A, SER293A, SER297A, SER316F, SER510F, SER512A, SER512F, THR271A, THR283A, THR314F, THR347F, THR349F, TYR522A, VAL274A, VAL274F, VAL282A, VAL299A, VAL317A, VAL317F, VAL342F, VAL515A, VAL515F
• B-C: ALA280B, ALA285B, ALA304B, ALA318B, ALA346C, ALA520B, ARG350C, ARG523B, ARG526B, ASN272B, ASN272C, ASN277B, ASN277C, ASN281B, ASN281C, ASN300B, ASN508C, ASP301B, ASP519B, CYS507C, GLN268B, GLN276B, GLN276C, GLN296B, GLN514B, GLN514C, GLU294B, GLU298B, GLU348C, GLU516B, GLU516C, GLY279B, GLY279C, GLY287B, GLY315C, GLY343C, GLY509C, GLY511C, HIS269B, HIS275B, HIS275C, ILE291B, ILE295B, ILE305B, ILE455C, ILE518B, LEU266B, LEU284B, LEU286B, LEU302B, LEU351C, LEU352C, LEU353C, LEU517B, LEU521B, LYS273B, LYS273C, LYS506B, MET292B, PHE278B, PHE278C, PHE513C, PRO290B, PRO319B, SER293B, SER297B, SER316C, SER510C, SER512B, SER512C, THR271B, THR314C, THR347C, THR349C, TYR522B, VAL274B, VAL274C, VAL282B, VAL299B, VAL317B, VAL317C, VAL342C, VAL515B, VAL515C
• B-D: ALA280B, ALA280D, ALA285D, ALA304D, ALA318D, ALA346B, ALA520D, ARG350B, ARG523D, ARG526D, ASN272B, ASN272D, ASN277B, ASN277D, ASN281B, ASN281D, ASN300D, ASN508B, ASP301D, ASP519D, CYS507B, GLN268D, GLN276B, GLN276D, GLN296D, GLN514B, GLN514D, GLU294D, GLU298D, GLU348B, GLU516B, GLU516D, GLY279B, GLY279D, GLY287D, GLY315B, GLY343B, GLY465B, GLY509B, GLY511B, HIS269D, HIS275B, HIS275D, ILE291D, ILE295D, ILE305D, ILE518D, LEU266D, LEU284D, LEU286D, LEU302D, LEU351B, LEU353B, LEU517D, LEU521D, LYS273B, LYS273D, LYS506D, MET292D, PHE278B, PHE278D, PHE513B, PRO290D, SER293D, SER297D, SER316B, SER510B, SER512B, SER512D, THR271D, THR283D, THR314B, THR347B, THR349B, TYR522D, VAL274B, VAL274D, VAL282D, VAL299D, VAL317B, VAL317D, VAL342B, VAL515B, VAL515D
• B-F: ALA49B, ALA49F, ALA81B, ALA81F, ALA83B, ALA83F, ARG77B, ARG77F, ASP48B, ASP48F, ASP50B, ASP50F, ASP76B, ASP76F, ASP79B, ASP79F, ASP94B, ASP94F, ASP95B, ASP95F, GLN93B, GLN93F, GLU123B, GLU123F, GLU56B, GLU56F, GLY85B, GLY85F, GLY92B, GLY92F, ILE101B, ILE101F, ILE55B, ILE55F, ILE78B, ILE78F, ILE84B, ILE84F, ILE89B, ILE98B, LEU104B, LEU104F, LEU59B, LEU59F, LYS103B, LYS103F, LYS146B, LYS47B, LYS47F, LYS52B, LYS52F, MET100B, MET100F, MET82B, MET82F, MET96B, MET96F, PHE53B, PHE53F, PHE54B, PHE54F, PRO97B, PRO97F, THR51B, THR51F, TRP113B, TRP113F, VAL105B, VAL105F, VAL80B, VAL80F, VAL91B, VAL91F
• C-D: ALA280C, ALA285C, ALA303C, ALA304C, ALA346D, ALA520C, ARG350D, ARG523C, ARG526C, ASN272C, ASN272D, ASN277C, ASN277D, ASN281C, ASN281D, ASN300C, ASN508D, ASP301C, ASP519C, CYS507D, GLN268C, GLN276C, GLN276D, GLN296C, GLN514C, GLN514D, GLU294C, GLU298C, GLU348D, GLU516C, GLU516D, GLY279C, GLY279D, GLY287C, GLY315D, GLY343D, GLY509D, GLY511D, HIS269C, HIS275C, HIS275D, ILE291C, ILE295C, ILE305C, ILE518C, LEU266C, LEU284C, LEU286C, LEU302C, LEU351D, LEU353D, LEU517C, LEU521C, LEU524C, LYS273C, LYS273D, LYS506C, MET292C, PHE278C, PHE278D, PHE513D, PRO290C, SER293C, SER297C, SER316D, SER510D, SER512C, SER512D, THR271C, THR314D, THR347D, THR349D, TYR522C, VAL274C, VAL274D, VAL282C, VAL299C, VAL317C, VAL317D, VAL342D, VAL515C, VAL515D
• D-E: ALA49D, ALA49E, ALA81D, ALA81E, ALA83D, ALA83E, ARG77D, ARG77E, ASN75E, ASP50D, ASP50E, ASP76D, ASP76E, ASP79D, ASP79E, ASP94D, ASP94E, ASP95D, ASP95E, GLN93D, GLN93E, GLU123E, GLU46D, GLU56D, GLU56E, GLY85D, GLY85E, GLY92D, GLY92E, ILE101D, ILE101E, ILE55D, ILE55E, ILE78D, ILE78E, ILE84D, ILE84E, ILE89D, ILE89E, ILE98D, ILE98E, LEU104D, LEU104E, LEU59D, LEU59E, LYS103D, LYS103E, LYS47D, LYS47E, LYS52D, LYS52E, MET100D, MET100E, MET82D, MET82E, MET96D, MET96E, PHE53D, PHE53E, PHE54D, PHE54E, PRO97D, PRO97E, THR51D, THR51E, TRP113D, TRP113E, VAL105D, VAL105E, VAL80D, VAL80E, VAL91D, VAL91E
• E-F: ALA280F, ALA285F, ALA304F, ALA318F, ALA346E, ALA520F, ARG350E, ARG523F, ARG526F, ASN272E, ASN272F, ASN277E, ASN277F, ASN281E, ASN281F, ASN300F, ASN508E, ASP301F, ASP519F, CYS507E, GLN268F, GLN276E, GLN276F, GLN296F, GLN514E, GLN514F, GLU294F, GLU298F, GLU348E, GLU516E, GLU516F, GLY279E, GLY279F, GLY287F, GLY315E, GLY343E, GLY509E, GLY511E, HIS269F, HIS275E, HIS275F, ILE291F, ILE295F, ILE305F, ILE518F, LEU266F, LEU284F, LEU286F, LEU302F, LEU351E, LEU352E, LEU353E, LEU517F, LEU521F, LYS273E, LYS273F, LYS506F, MET292F, PHE278E, PHE278F, PHE513E, PRO290F, PRO319F, SER293F, SER297F, SER316E, SER510E, SER512E, SER512F, THR271F, THR314E, THR347E, THR349E, TYR522F, VAL274E, VAL274F, VAL282F, VAL299F, VAL317E, VAL317F, VAL342E, VAL515E, VAL515F