3NL2

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: B-C
  • Int. Res.: 90
  • Norm. En. per Res.: -2.7124
• 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	-30.4605	-16.6184	-182.154	-229.233	88	24	2	7308	2	10	15
A-C	-30.0656	-24.2089	-167.607	-221.8815	86	16	3	7100	3	9	9
A-E	-5.9222	81.0169	-175.167	-100.0723	74	6	1	8060	1	42	49
B-C	-46.5197	-27.1725	-170.428	-244.1202	90	27	2	7221	3	10	13
B-F	-2.6621	85.2632	-207.94	-125.3389	74	10	2	8864	1	32	37
C-D	-18.7761	97.9156	-216.911	-137.7715	75	32	2	9809	1	34	43
D-E	-25.6907	-28.7719	-168.267	-222.7296	84	16	2	6852	3	7	8
D-F	-22.6901	-25.0976	-146.597	-194.3847	81	12	2	6374	3	6	8
E-F	-19.3636	-18.8318	-163.925	-202.1204	84	13	2	6652	3	6	7

Interface residues

• A-B: ALA280A, ALA285A, ALA318B, ALA346B, ALA520A, ARG350B, ARG523A, ARG526A, ASN272A, ASN272B, ASN277A, ASN277B, ASN281A, ASN281B, ASN300A, ASN508B, ASP301A, ASP519A, CYS507B, GLN268A, GLN276A, GLN276B, GLN296A, GLN514A, GLN514B, GLU294A, GLU298A, GLU348B, GLU516A, GLU516B, GLY279A, GLY279B, GLY287A, GLY315B, GLY343B, GLY509B, GLY511A, GLY511B, HIS269A, HIS275A, HIS275B, ILE291A, ILE295A, ILE305A, ILE455B, ILE518A, ILE518B, LEU266A, LEU284A, LEU286A, LEU302A, LEU351B, LEU352B, LEU353B, LEU517A, LEU521A, LEU524A, LYS273A, LYS273B, LYS506A, MET292A, PHE278A, PHE278B, PHE513B, PRO290A, PRO320B, SER293A, SER297A, SER316B, SER345B, SER510B, SER512A, SER512B, THR271A, THR283A, THR314B, THR347B, THR349B, TYR522A, VAL274A, VAL274B, VAL282A, VAL299A, VAL317A, VAL317B, VAL342B, VAL515A, VAL515B
• A-C: ALA280C, ALA285C, ALA303C, ALA304C, ALA318A, ALA318C, ALA346A, ALA520C, ARG350A, ARG523C, ARG526C, ASN272A, ASN272C, ASN277A, ASN277C, ASN281A, ASN281C, ASN300C, ASN508A, ASP301C, ASP519C, CYS507A, GLN268C, GLN276A, GLN276C, GLN296C, GLN514A, GLN514C, GLU294C, GLU298C, GLU348A, GLU516A, GLU516C, GLY279A, GLY279C, GLY287C, GLY315A, GLY343A, GLY509A, GLY511A, HIS269C, HIS275A, HIS275C, ILE291C, ILE295C, ILE305C, ILE518A, ILE518C, LEU266C, LEU284C, LEU286C, LEU302C, LEU351A, LEU352A, LEU353A, LEU517C, LEU521C, LYS273A, LYS506C, MET292C, PHE278A, PHE278C, PHE513A, PRO290C, SER293C, SER297C, SER316A, SER345A, SER510A, SER512A, SER512C, THR271C, THR283C, THR314A, THR347A, THR349A, TYR522C, VAL274A, VAL274C, VAL282C, VAL299C, VAL317A, VAL317C, VAL342A, VAL515A, VAL515C
• A-E: ALA49A, ALA49E, ALA81A, ALA81E, ALA83A, ALA83E, ARG77A, ARG77E, ASN75A, ASN75E, ASP48A, ASP48E, ASP50A, ASP50E, ASP76A, ASP76E, ASP79A, ASP79E, ASP94A, ASP94E, ASP95A, ASP95E, GLN93A, GLN93E, GLU123A, GLU123E, GLU56A, GLU56E, GLY85A, GLY85E, GLY92A, GLY92E, ILE101A, ILE101E, ILE55A, ILE55E, ILE78A, ILE78E, ILE84A, ILE84E, ILE89A, ILE98A, LEU104A, LEU104E, LEU59A, LEU59E, LYS103A, LYS103E, LYS47A, LYS47E, LYS52A, LYS52E, MET100A, MET100E, MET82A, MET82E, MET96A, MET96E, PHE53A, PHE53E, PHE54A, PHE54E, PRO97A, PRO97E, THR51A, THR51E, TRP113A, TRP113E, VAL105A, VAL105E, VAL80A, VAL80E, VAL91A, VAL91E
• B-C: ALA280B, ALA285B, ALA303B, ALA304B, ALA318B, ALA318C, 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, GLY465C, GLY509C, GLY511B, GLY511C, HIS269B, HIS275B, HIS275C, ILE291B, ILE295B, ILE305B, ILE518B, ILE518C, LEU266B, LEU284B, LEU286B, LEU302B, LEU351C, LEU352C, LEU353C, LEU517B, LEU521B, LEU524B, LYS273B, LYS506B, MET292B, PHE278B, PHE278C, PHE513C, PRO290B, PRO319B, SER288B, SER293B, SER297B, SER316C, SER345C, SER510C, SER512B, SER512C, THR271B, THR283B, THR314C, THR347C, THR349C, TYR522B, VAL274B, VAL274C, VAL282B, VAL299B, VAL317B, VAL317C, VAL342C, VAL515B, VAL515C
• B-F: ALA49B, ALA49F, ALA81B, ALA81F, ALA83B, ALA83F, ARG77B, ARG77F, ASN75B, ASN75F, ASP50B, ASP50F, ASP76B, ASP76F, ASP79B, ASP79F, ASP94B, ASP94F, ASP95B, ASP95F, GLN93B, GLN93F, GLU123B, GLU123F, GLU46B, GLU56B, GLU56F, GLY85B, GLY85F, GLY92B, GLY92F, ILE101B, ILE101F, ILE55B, ILE55F, ILE78B, ILE78F, ILE84B, ILE84F, ILE89B, ILE89F, ILE98F, LEU104B, LEU104F, LEU59B, LEU59F, LYS103B, LYS103F, LYS47B, LYS52B, LYS52F, MET100B, MET100F, MET82B, MET82F, MET96B, MET96F, PHE53B, PHE53F, PHE54B, PHE54F, PRO97B, PRO97F, PRO99F, THR51B, THR51F, TRP113B, TRP113F, VAL105B, VAL105F, VAL80B, VAL80F, VAL91B, VAL91F
• C-D: ALA49C, ALA49D, ALA58C, ALA58D, ALA81C, ALA81D, ALA83C, ALA83D, ARG77C, ARG77D, ASN75C, ASN75D, ASP50C, ASP50D, ASP76C, ASP76D, ASP79C, ASP79D, ASP94C, ASP94D, ASP95C, ASP95D, GLN93C, GLN93D, GLU123C, GLU123D, GLU46D, GLU56C, GLU56D, GLY85C, GLY85D, GLY92C, GLY92D, ILE101C, ILE101D, ILE55C, ILE55D, ILE78C, ILE78D, ILE84C, ILE84D, ILE89C, ILE89D, ILE98C, ILE98D, LEU104C, LEU104D, LEU59C, LEU59D, LYS103C, LYS103D, LYS52C, LYS52D, MET100C, MET100D, MET82C, MET82D, MET96C, MET96D, PHE53C, PHE53D, PHE54C, PHE54D, PRO97C, PRO97D, THR51C, THR51D, TRP113C, TRP113D, VAL105C, VAL105D, VAL80C, VAL80D, VAL91C, VAL91D
• D-E: ALA280E, ALA285E, ALA303E, ALA304E, ALA318D, ALA346D, ALA520E, ARG350D, ARG523E, ARG526E, ASN272D, ASN277D, ASN277E, ASN281D, ASN281E, ASN300E, ASN508D, ASP301E, ASP519E, CYS507D, GLN268E, GLN276D, GLN276E, GLN296E, GLN514D, GLN514E, GLU294E, GLU298E, GLU348D, GLU516D, GLU516E, GLY279D, GLY279E, GLY287E, GLY315D, GLY343D, GLY509D, GLY511D, GLY511E, HIS269E, HIS275D, HIS275E, ILE291E, ILE295E, ILE305E, ILE518D, ILE518E, LEU266E, LEU284E, LEU286E, LEU302E, LEU351D, LEU353D, LEU517E, LEU521E, LEU524E, LYS506E, MET292E, PHE278D, PHE278E, PHE513D, PRO290E, SER293E, SER297E, SER316D, SER345D, SER504D, SER510D, SER512D, SER512E, THR271E, THR314D, THR347D, THR349D, TYR522E, VAL274D, VAL274E, VAL282E, VAL299E, VAL317D, VAL317E, VAL342D, VAL515D, VAL515E
• D-F: ALA280D, ALA285D, ALA303D, ALA304D, ALA318F, ALA520D, ARG350F, ARG523D, ARG526D, ASN272F, ASN277D, ASN277F, ASN281D, ASN281F, ASN300D, ASN508F, ASP301D, ASP519D, CYS507F, GLN268D, GLN276D, GLN276F, GLN296D, GLN514D, GLN514F, GLU294D, GLU298D, GLU348F, GLU516D, GLU516F, GLY279D, GLY279F, GLY287D, GLY315F, GLY343F, GLY509F, GLY511F, HIS269D, HIS275D, HIS275F, ILE291D, ILE295D, ILE305D, ILE455F, ILE518D, ILE518F, LEU266D, LEU284D, LEU286D, LEU302D, LEU351F, LEU353F, LEU517D, LEU521D, LYS506D, MET292D, PHE278D, PHE278F, PHE513F, PRO290D, SER293D, SER297D, SER316F, SER504F, SER510F, SER512D, SER512F, THR271D, THR314F, THR347F, THR349F, TYR522D, VAL274D, VAL274F, VAL282D, VAL299D, VAL317D, VAL317F, VAL342F, VAL515D, VAL515F
• E-F: ALA280F, ALA285F, ALA303F, ALA304F, ALA318E, ALA520F, ARG350E, ARG523F, ARG526F, ASN272E, 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, ILE455E, ILE518E, ILE518F, LEU266F, LEU284F, LEU286F, LEU302F, LEU351E, LEU352E, LEU353E, LEU517F, LEU521F, LYS506F, MET292F, PHE278E, PHE278F, PHE513E, PRO290F, PRO320E, SER293F, SER297F, SER316E, SER510E, SER512E, SER512F, THR271F, THR283F, THR314E, THR347E, THR349E, TYR344E, TYR522F, VAL274E, VAL274F, VAL282F, VAL299F, VAL317E, VAL317F, VAL342E, VAL515E, VAL515F