1XXX

crystal structure of dihydrodipicolinate synthase (dapa, rv2753c) from mycobacterium tuberculosis

• Total interactions analyzed: 28
• Total true interactions: 10
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 140
  • Norm. En. per Res.: -3.6634
• 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	-20.212	-1.781	-489.511	-511.504	146	24	11	17514	0	28	28
A-D	-38.7336	-12.1099	-216.703	-267.5465	101	14	14	9544	0	12	14
B-C	-50.9248	-11.9155	-226.334	-289.1743	100	10	14	9680	0	12	13
B-G	0.0	5.4411	-30.9326	-25.4915	47	2	0	1482	0	22	21
C-D	-22.7959	-1.7881	-488.298	-512.882	140	24	12	17431	0	27	28
C-G	0.0	0.0	-0.1238	-0.1238	3	0	0	25	0	1	1
E-F	-24.3078	-1.7549	-485.604	-511.6667	142	31	11	17456	0	28	28
E-H	-49.4945	-11.022	-221.305	-281.8215	101	13	16	9561	0	12	13
F-G	-52.8495	-10.9909	-221.092	-284.9324	102	11	14	9535	0	12	14
G-H	-24.4579	-2.0356	-474.912	-501.4055	142	26	11	17337	0	28	28

Interface residues

• A-B: ALA127A, ALA127B, ALA131A, ALA131B, ALA150A, ALA150B, ALA262B, ALA280A, ALA280B, ALA281A, ALA281B, ALA93A, ALA93B, ARG123A, ARG123B, ARG148A, ARG148B, ARG253A, ARG253B, ARG275A, ARG275B, ARG97A, ARG97B, ASP63A, ASP63B, ASP91A, ASP91B, GLN122A, GLN122B, GLN126A, GLN126B, GLN278A, GLN278B, GLN285A, GLN285B, GLU284A, GLU57A, GLU57B, GLY124A, GLY124B, GLY147A, GLY147B, GLY255A, GLY255B, GLY256A, GLY256B, GLY53A, GLY53B, GLY86B, GLY88A, GLY88B, HIS128A, HIS128B, HIS94A, HIS94B, ILE145A, ILE145B, ILE286A, ILE286B, ILE96A, ILE96B, LEU111A, LEU111B, LEU125A, LEU125B, LEU254A, LEU254B, LEU276A, LEU276B, LEU98B, LYS119A, LYS119B, LYS171A, LYS171B, LYS66A, LYS66B, PHE129A, PHE129B, PRO115A, PRO115B, PRO120A, PRO120B, PRO121A, PRO121B, PRO146A, PRO146B, PRO274A, PRO274B, PRO277A, PRO277B, PRO283A, PRO283B, PRO59A, PRO59B, SER118A, SER118B, SER149A, SER149B, SER52A, SER52B, SER58A, SER58B, SER95A, SER95B, THR114A, THR114B, THR130A, THR130B, THR258A, THR258B, THR282A, THR282B, THR54A, THR54B, THR55A, THR55B, THR60A, THR60B, THR61A, THR61B, THR62A, THR62B, THR89A, THR89B, THR92A, THR92B, TYR116A, TYR116B, TYR117A, TYR117B, TYR143A, TYR143B, TYR90A, TYR90B, VAL112A, VAL112B, VAL113A, VAL113B, VAL132A, VAL132B, VAL151A, VAL151B, VAL257A, VAL257B, VAL279A, VAL279B
• A-D: ALA175A, ALA175D, ALA181A, ALA181D, ALA185A, ALA185D, ALA197A, ALA197D, ALA204A, ALA204D, ALA207A, ALA207D, ALA228A, ALA235A, ALA235D, ALA237A, ALA237D, ALA243A, ALA243D, ALA245A, ALA245D, ALA250A, ALA250D, ARG159A, ARG159D, ARG238A, ARG238D, ASN199A, ASN199D, ASN241A, ASN241D, ASN249A, ASN249D, ASP176A, ASP176D, ASP186A, ASP186D, ASP195A, ASP195D, ASP196A, ASP196D, ASP233A, ASP233D, CYS248A, CYS248D, GLN182A, GLN182D, GLY180A, GLY180D, GLY206A, GLY206D, GLY230A, GLY230D, GLY232A, GLY232D, HIS178A, HIS178D, ILE183A, ILE183D, ILE214A, ILE214D, ILE234A, ILE234D, ILE242A, ILE242D, LEU177A, LEU177D, LEU198A, LEU198D, LEU200A, LEU200D, LEU203A, LEU203D, LEU225A, LEU225D, LEU247A, LEU247D, LYS239A, LYS239D, MET184A, MET184D, MET205A, MET205D, MET251A, MET251D, PHE229A, PHE229D, PRO201A, PRO201D, PRO246A, PRO246D, SER179A, SER179D, SER231A, SER231D, SER252A, SER252D, TRP202A, TRP202D, VAL244A, VAL244D
• B-C: ALA175B, ALA175C, ALA181B, ALA181C, ALA185B, ALA185C, ALA197B, ALA197C, ALA204B, ALA204C, ALA207B, ALA207C, ALA235B, ALA235C, ALA237B, ALA237C, ALA243B, ALA243C, ALA245B, ALA245C, ALA250B, ALA250C, ARG159B, ARG159C, ARG238B, ARG238C, ASN199B, ASN199C, ASN241B, ASN241C, ASN249B, ASN249C, ASP176B, ASP176C, ASP186B, ASP186C, ASP195B, ASP195C, ASP196B, ASP196C, ASP233B, ASP233C, CYS248B, CYS248C, GLN182B, GLN182C, GLY180B, GLY180C, GLY206B, GLY206C, GLY230B, GLY230C, GLY232B, GLY232C, HIS178B, HIS178C, ILE183B, ILE183C, ILE214B, ILE214C, ILE234B, ILE234C, ILE242B, ILE242C, LEU177B, LEU177C, LEU198B, LEU198C, LEU200B, LEU200C, LEU203B, LEU203C, LEU225B, LEU225C, LEU247B, LEU247C, LYS239B, LYS239C, MET184B, MET184C, MET205B, MET205C, MET251B, MET251C, PHE229B, PHE229C, PRO201B, PRO201C, PRO246B, PRO246C, SER179B, SER179C, SER231B, SER231C, SER252B, SER252C, TRP202B, TRP202C, VAL244B, VAL244C
• B-G: ALA10B, ALA228B, ALA228G, ALA235G, ALA81B, ALA81G, ARG223B, ARG223G, ARG80B, ARG80G, ARG82B, ARG82G, ASP233B, ASP233G, ASP43B, ASP43G, ASP47B, ASP47G, ASP79B, ASP79G, CYS46G, GLN44G, GLU224B, GLU224G, GLY230B, GLY230G, GLY232B, GLY232G, GLY45B, GLY45G, GLY78B, GLY78G, ILE234B, ILE234G, ILE240G, LYS239B, PHE229B, SER227B, SER227G, SER231B, SER231G, THR236B, THR236G, VAL42B, VAL42G, VAL77B, VAL77G
• C-D: ALA127C, ALA127D, ALA131C, ALA131D, ALA150C, ALA150D, ALA280C, ALA280D, ALA281C, ALA281D, ALA93C, ALA93D, ARG123C, ARG123D, ARG148C, ARG148D, ARG253C, ARG253D, ARG275C, ARG275D, ARG97C, ARG97D, ASP63D, ASP91C, ASP91D, GLN122C, GLN122D, GLN126C, GLN126D, GLN278C, GLN278D, GLN285C, GLN285D, GLU57C, GLU57D, GLY124C, GLY124D, GLY147C, GLY147D, GLY255C, GLY255D, GLY256C, GLY256D, GLY53C, GLY53D, GLY56C, GLY56D, GLY88C, GLY88D, HIS128C, HIS128D, HIS94C, HIS94D, ILE145C, ILE145D, ILE286C, ILE286D, ILE96C, ILE96D, LEU111C, LEU111D, LEU125C, LEU125D, LEU254C, LEU254D, LEU276C, LEU276D, LYS119C, LYS119D, LYS171C, LYS171D, LYS66C, LYS66D, PHE129C, PHE129D, PRO115C, PRO115D, PRO120C, PRO120D, PRO121C, PRO121D, PRO146C, PRO146D, PRO274C, PRO274D, PRO277C, PRO277D, PRO283C, PRO283D, PRO59C, PRO59D, SER118C, SER118D, SER149C, SER149D, SER52D, SER58C, SER58D, SER95C, SER95D, THR114C, THR114D, THR130C, THR130D, THR258C, THR258D, THR282C, THR282D, THR54C, THR54D, THR55C, THR55D, THR60C, THR60D, THR61C, THR61D, THR62C, THR62D, THR89C, THR89D, THR92C, THR92D, TYR116C, TYR116D, TYR117C, TYR117D, TYR143C, TYR143D, TYR90C, TYR90D, VAL113C, VAL113D, VAL132C, VAL132D, VAL151C, VAL151D, VAL257C, VAL257D, VAL279C, VAL279D
• C-G: ASP79G, GLY232C, SER231C
• E-F: ALA127E, ALA127F, ALA131E, ALA131F, ALA150E, ALA150F, ALA262F, ALA280E, ALA280F, ALA281E, ALA281F, ALA93E, ALA93F, ARG123E, ARG123F, ARG148E, ARG148F, ARG253E, ARG253F, ARG275E, ARG275F, ARG97E, ARG97F, ASP63F, ASP91E, ASP91F, GLN122E, GLN122F, GLN126E, GLN126F, GLN278E, GLN278F, GLN285E, GLN285F, GLU284E, GLU57E, GLU57F, GLY124E, GLY124F, GLY147E, GLY147F, GLY255E, GLY255F, GLY256E, GLY256F, GLY53E, GLY53F, GLY88E, GLY88F, HIS128E, HIS128F, HIS94E, HIS94F, ILE145E, ILE145F, ILE286E, ILE286F, ILE96E, ILE96F, LEU111E, LEU111F, LEU125E, LEU125F, LEU254E, LEU254F, LEU276E, LEU276F, LYS119E, LYS119F, LYS171E, LYS171F, LYS66E, LYS66F, PHE129E, PHE129F, PRO115E, PRO115F, PRO120E, PRO120F, PRO121E, PRO121F, PRO146E, PRO146F, PRO274E, PRO274F, PRO277E, PRO277F, PRO283E, PRO283F, PRO59E, PRO59F, SER118E, SER118F, SER149E, SER149F, SER52E, SER58E, SER58F, SER95E, SER95F, THR114E, THR114F, THR130E, THR130F, THR258E, THR258F, THR282E, THR282F, THR54E, THR54F, THR55E, THR55F, THR60E, THR60F, THR61E, THR61F, THR62E, THR62F, THR89E, THR89F, THR92E, THR92F, TYR116E, TYR116F, TYR117E, TYR117F, TYR143E, TYR143F, TYR90E, TYR90F, VAL112E, VAL112F, VAL113E, VAL113F, VAL132E, VAL132F, VAL151E, VAL151F, VAL257E, VAL257F, VAL279E, VAL279F
• E-H: ALA175E, ALA175H, ALA181E, ALA181H, ALA185E, ALA185H, ALA197E, ALA197H, ALA204E, ALA204H, ALA207E, ALA207H, ALA228H, ALA235E, ALA235H, ALA237E, ALA237H, ALA243E, ALA243H, ALA245E, ALA245H, ALA250E, ALA250H, ARG159E, ARG159H, ARG238E, ARG238H, ASN199E, ASN199H, ASN241E, ASN241H, ASN249E, ASN249H, ASP176E, ASP176H, ASP186E, ASP186H, ASP195E, ASP195H, ASP196E, ASP196H, ASP233E, ASP233H, CYS248E, CYS248H, GLN182E, GLN182H, GLY180E, GLY180H, GLY206E, GLY206H, GLY230E, GLY230H, GLY232E, GLY232H, HIS178E, HIS178H, ILE183E, ILE183H, ILE214E, ILE214H, ILE234E, ILE234H, ILE242E, ILE242H, LEU177E, LEU177H, LEU198E, LEU198H, LEU200E, LEU200H, LEU203E, LEU203H, LEU225E, LEU225H, LEU247E, LEU247H, LYS239E, LYS239H, MET184E, MET184H, MET205E, MET205H, MET251E, MET251H, PHE229E, PHE229H, PRO201E, PRO201H, PRO246E, PRO246H, SER179E, SER179H, SER231E, SER231H, SER252E, SER252H, TRP202E, TRP202H, VAL244E, VAL244H
• F-G: ALA175F, ALA175G, ALA181F, ALA181G, ALA185F, ALA185G, ALA197F, ALA197G, ALA204F, ALA204G, ALA207F, ALA207G, ALA228F, ALA228G, ALA235F, ALA235G, ALA237F, ALA237G, ALA243F, ALA243G, ALA245F, ALA245G, ALA250F, ALA250G, ARG159F, ARG159G, ARG238F, ARG238G, ASN199F, ASN199G, ASN241F, ASN241G, ASN249F, ASN249G, ASP176F, ASP176G, ASP186F, ASP186G, ASP195F, ASP195G, ASP196F, ASP196G, ASP233F, ASP233G, CYS248F, CYS248G, GLN182F, GLN182G, GLY180F, GLY180G, GLY206F, GLY206G, GLY230F, GLY230G, GLY232F, GLY232G, HIS178F, HIS178G, ILE183F, ILE183G, ILE214F, ILE214G, ILE234F, ILE234G, ILE242F, ILE242G, LEU177F, LEU177G, LEU198F, LEU198G, LEU200F, LEU200G, LEU203F, LEU203G, LEU225F, LEU225G, LEU247F, LEU247G, LYS239F, LYS239G, MET184F, MET184G, MET205F, MET205G, MET251F, MET251G, PHE229F, PHE229G, PRO201F, PRO201G, PRO246F, PRO246G, SER179F, SER179G, SER231F, SER231G, SER252F, SER252G, TRP202F, TRP202G, VAL244F, VAL244G
• G-H: ALA127G, ALA127H, ALA131G, ALA131H, ALA150G, ALA150H, ALA280G, ALA280H, ALA281G, ALA281H, ALA93G, ALA93H, ARG123G, ARG123H, ARG148G, ARG148H, ARG253G, ARG253H, ARG275G, ARG275H, ARG97G, ARG97H, ASP63G, ASP63H, ASP91G, ASP91H, GLN122G, GLN122H, GLN126G, GLN126H, GLN278G, GLN278H, GLN285G, GLN285H, GLU57G, GLU57H, GLY124G, GLY124H, GLY147G, GLY147H, GLY255G, GLY255H, GLY256G, GLY256H, GLY53G, GLY53H, GLY56G, GLY56H, GLY88G, GLY88H, HIS128G, HIS128H, HIS94G, HIS94H, ILE145G, ILE145H, ILE286G, ILE286H, ILE96G, ILE96H, LEU111G, LEU111H, LEU125G, LEU125H, LEU254G, LEU254H, LEU276G, LEU276H, LEU98G, LYS119G, LYS119H, LYS171G, LYS171H, LYS66G, LYS66H, PHE129G, PHE129H, PRO115G, PRO115H, PRO120G, PRO120H, PRO121G, PRO121H, PRO146G, PRO146H, PRO274G, PRO274H, PRO277G, PRO277H, PRO283G, PRO283H, PRO59G, PRO59H, SER118G, SER118H, SER149G, SER149H, SER52G, SER58G, SER58H, SER95G, SER95H, THR114G, THR114H, THR130G, THR130H, THR258G, THR258H, THR282G, THR282H, THR54G, THR54H, THR55G, THR55H, THR60G, THR60H, THR61G, THR61H, THR62G, THR62H, THR89G, THR89H, THR92G, THR92H, TYR116G, TYR116H, TYR117G, TYR117H, TYR143G, TYR143H, TYR90G, TYR90H, VAL113G, VAL113H, VAL132G, VAL132H, VAL151G, VAL151H, VAL257G, VAL257H, VAL279G, VAL279H