2II4

crystal structure of a cubic core of the dihydrolipoamide acyltransferase (e2b) component in the branched-chain alpha-ketoacid dehydrogenase complex (bckdc), coenzyme a-bound form

• Total interactions analyzed: 28
• Total true interactions: 7
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 144
  • Norm. En. per Res.: -4.0493
• 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	-123.0498	-36.7168	-421.301	-581.0677	145	14	10	15583	5	30	35
A-C	-134.2892	-37.0413	-411.827	-583.1576	145	24	10	15783	3	30	35
A-F	-76.0551	-6.6644	-263.477	-346.1965	93	13	15	12123	12	18	28
B-C	-128.1302	-38.2974	-411.689	-578.1165	143	24	9	15673	3	29	36
D-E	-127.7862	-15.6976	-419.774	-563.2578	146	14	10	15619	1	28	36
D-F	-132.7842	-35.3969	-400.28	-568.4611	143	23	9	15705	3	29	35
E-F	-131.4147	-37.8867	-413.802	-583.1035	144	18	11	15867	4	29	35

Interface residues

• A-B: ALA201A, ALA208A, ALA209A, ALA209B, ALA266B, ALA279B, ALA286A, ALA348A, ALA348B, ALA361A, ALA367A, ALA380A, ALA389B, ALA397B, ARG191A, ARG370A, ARG370B, ARG392B, ARG401B, ASN265B, ASN271B, ASN274B, ASN372B, ASN384A, ASN384B, ASN404B, ASP190A, ASP219B, ASP222B, ASP269B, ASP288A, ASP390B, ASP395B, CYS218A, CYS218B, CYS272B, CYS378A, CYS378B, GLN273B, GLN291A, GLN302B, GLN381A, GLU193A, GLU220A, GLU220B, GLU290A, GLU373B, GLU376B, GLU411B, GLY188A, GLY216B, GLY292A, GLY341A, GLY344A, GLY345A, GLY363A, GLY375B, GLY396B, HIS199A, HIS214A, HIS214B, HIS281B, HIS391B, ILE212B, ILE263B, ILE275B, ILE294A, ILE303B, ILE340A, ILE343A, ILE352A, ILE359A, ILE382A, ILE382B, ILE393B, ILE394B, LEU210A, LEU210B, LEU259B, LEU293A, LEU353A, LEU362A, LEU368A, LEU368B, LYS189A, LYS196A, LYS200A, LYS204A, LYS211A, LYS211B, LYS278B, LYS349A, LYS349B, LYS366A, LYS374B, LYS379A, LYS407B, MET202A, MET206A, MET287A, PHE215B, PHE371A, PHE371B, PHE402B, PRO194A, PRO213B, PRO262B, PRO350A, PRO350B, PRO369A, PRO369B, SER207A, SER267B, SER280B, SER338A, SER342A, SER386A, SER386B, SER388A, SER388B, SER400B, SER403B, THR192A, THR205A, THR276B, THR289A, THR334B, THR346A, THR346B, THR364A, THR398B, TRP387B, TYR217B, TYR277B, TYR347A, TYR347B, VAL195A, VAL203A, VAL221B, VAL268B, VAL351A, VAL377A, VAL377B, VAL385B, VAL399B
• A-C: ALA201C, ALA208C, ALA209A, ALA209C, ALA266A, ALA279A, ALA286C, ALA348A, ALA348C, ALA361C, ALA367C, ALA380C, ALA389A, ALA397A, ARG191C, ARG370A, ARG370C, ARG392A, ARG401A, ASN265A, ASN271A, ASN274A, ASN282A, ASN300A, ASN372A, ASN384A, ASN384C, ASN404A, ASP190C, ASP219A, ASP222A, ASP269A, ASP288C, ASP390A, ASP395A, CYS218A, CYS272A, CYS378A, CYS378C, GLN273A, GLN291C, GLN302A, GLN381C, GLU193C, GLU220A, GLU220C, GLU290C, GLU373A, GLU376A, GLU411A, GLY188C, GLY216A, GLY292C, GLY341C, GLY344C, GLY345C, GLY363C, GLY375A, GLY396A, HIS199C, HIS214A, HIS214C, HIS391A, ILE212A, ILE263A, ILE275A, ILE294C, ILE303A, ILE340C, ILE343C, ILE352C, ILE359C, ILE382A, ILE382C, ILE393A, ILE394A, LEU210A, LEU210C, LEU259A, LEU293C, LEU353C, LEU362C, LEU368A, LEU368C, LYS189C, LYS196C, LYS200C, LYS204C, LYS211A, LYS211C, LYS278A, LYS349A, LYS349C, LYS366C, LYS374A, LYS379C, LYS407A, MET202C, MET206C, MET287C, PHE215A, PHE371A, PHE371C, PHE402A, PRO194C, PRO213A, PRO262A, PRO350A, PRO350C, PRO369A, PRO369C, SER207C, SER267A, SER280A, SER338C, SER342C, SER386A, SER386C, SER388A, SER400A, SER403A, THR192C, THR205C, THR276A, THR289C, THR334A, THR346A, THR346C, THR364C, THR398A, TRP387A, TYR217A, TYR277A, TYR347A, TYR347C, VAL195C, VAL203C, VAL221A, VAL268A, VAL295C, VAL351C, VAL377A, VAL377C, VAL385A, VAL399A
• A-F: ALA237A, ALA237F, ALA310A, ALA310F, ALA414A, ALA414F, ARG230A, ARG230F, ARG240A, ARG240F, ARG304A, ARG304F, ASN412A, ASN412F, ASP419A, ASP419F, GLN260A, GLN260F, GLN302A, GLN302F, GLU225A, GLU225F, GLU231A, GLU231F, GLU232A, GLU232F, GLU308A, GLU308F, GLU411A, GLU411F, ILE236A, ILE236F, ILE242A, ILE242F, ILE303A, ILE303F, ILE306A, ILE306F, ILE309A, ILE309F, LEU226A, LEU226F, LEU229A, LEU229F, LEU233A, LEU233F, LEU244A, LEU244F, LEU256A, LEU256F, LEU259A, LEU259F, LEU405A, LEU405F, LEU410A, LEU410F, LEU417A, LEU417F, LEU418A, LEU418F, LEU420A, LEU420F, LYS228A, LYS228F, LYS234A, LYS234F, LYS252A, LYS252F, LYS421A, LYS421F, MET416A, MET416F, PHE238A, PHE249A, PHE249F, PHE307A, PHE307F, PHE415A, PHE415F, PRO235A, PRO235F, PRO248A, PRO248F, PRO413A, PRO413F, SER255A, SER305A, SER305F, SER408A, TYR409A, TYR409F, VAL301A, VAL301F
• B-C: ALA201B, ALA208B, ALA209B, ALA209C, ALA266C, ALA279C, ALA286B, ALA348B, ALA348C, ALA361B, ALA367B, ALA380B, ALA380C, ALA389C, ALA397C, ARG191B, ARG370B, ARG370C, ARG392C, ARG401C, ASN265C, ASN271C, ASN274C, ASN372C, ASN384B, ASN384C, ASN404C, ASP190B, ASP219C, ASP222C, ASP269C, ASP288B, ASP390C, ASP395C, CYS218B, CYS218C, CYS272C, CYS378B, CYS378C, GLN273C, GLN291B, GLN302C, GLN381B, GLU193B, GLU220C, GLU290B, GLU373C, GLU376C, GLU411C, GLY188B, GLY216C, GLY292B, GLY341B, GLY344B, GLY345B, GLY363B, GLY375C, GLY396C, HIS199B, HIS214B, HIS214C, HIS391C, ILE212C, ILE263C, ILE275C, ILE294B, ILE340B, ILE343B, ILE352B, ILE359B, ILE382B, ILE382C, ILE393C, ILE394C, LEU210B, LEU210C, LEU259C, LEU293B, LEU353B, LEU362B, LEU368B, LEU368C, LYS189B, LYS196B, LYS200B, LYS204B, LYS211B, LYS211C, LYS278C, LYS349B, LYS349C, LYS366B, LYS374C, LYS379B, LYS407C, MET202B, MET206B, MET287B, PHE215C, PHE371B, PHE371C, PHE402C, PRO194B, PRO213C, PRO262C, PRO350B, PRO350C, PRO369B, PRO369C, SER207B, SER267C, SER280C, SER338B, SER342B, SER386B, SER386C, SER388B, SER388C, SER400C, SER403C, THR192B, THR205B, THR276C, THR289B, THR334C, THR346B, THR346C, THR364B, THR398C, TRP387C, TYR217C, TYR277C, TYR347B, TYR347C, VAL195B, VAL203B, VAL221C, VAL268C, VAL351B, VAL377B, VAL377C, VAL385C, VAL399C
• D-E: ALA201D, ALA208D, ALA209D, ALA209E, ALA266E, ALA279E, ALA286D, ALA348D, ALA348E, ALA361D, ALA367D, ALA380D, ALA380E, ALA389E, ALA397E, ARG191D, ARG370D, ARG370E, ARG392E, ARG401E, ASN265E, ASN271E, ASN274E, ASN282E, ASN300E, ASN372E, ASN384D, ASN384E, ASN404E, ASP190D, ASP219E, ASP222E, ASP269E, ASP288D, ASP390E, ASP395E, CYS218E, CYS272E, CYS378D, CYS378E, GLN273E, GLN291D, GLN302E, GLN381D, GLU193D, GLU220D, GLU220E, GLU270E, GLU290D, GLU373E, GLU376E, GLU411E, GLY188D, GLY216E, GLY292D, GLY341D, GLY344D, GLY345D, GLY363D, GLY375E, GLY396E, HIS199D, HIS214D, HIS214E, HIS391E, ILE212E, ILE263E, ILE275E, ILE294D, ILE303E, ILE340D, ILE343D, ILE352D, ILE359D, ILE382D, ILE382E, ILE393E, ILE394E, LEU210D, LEU210E, LEU293D, LEU353D, LEU362D, LEU368D, LEU368E, LYS189D, LYS196D, LYS200D, LYS204D, LYS211D, LYS211E, LYS278E, LYS349D, LYS349E, LYS366D, LYS374E, LYS379D, LYS407E, MET202D, MET206D, MET287D, PHE215E, PHE371D, PHE371E, PHE402E, PRO194D, PRO213E, PRO262E, PRO350D, PRO350E, PRO369D, PRO369E, SER207D, SER267E, SER280E, SER338D, SER342D, SER386D, SER386E, SER388D, SER388E, SER400E, SER403E, THR192D, THR205D, THR276E, THR289D, THR334E, THR346D, THR346E, THR364D, THR398E, TRP387E, TYR217E, TYR277E, TYR347D, TYR347E, VAL195D, VAL203D, VAL221E, VAL268E, VAL351D, VAL377D, VAL377E, VAL385E, VAL399E
• D-F: ALA201F, ALA208F, ALA209D, ALA209F, ALA266D, ALA279D, ALA286F, ALA348D, ALA348F, ALA361F, ALA367F, ALA380D, ALA380F, ALA389D, ALA397D, ARG191F, ARG370D, ARG370F, ARG392D, ARG401D, ASN265D, ASN271D, ASN274D, ASN282D, ASN372D, ASN384D, ASN384F, ASN404D, ASP190F, ASP219D, ASP222D, ASP269D, ASP288F, ASP390D, ASP395D, CYS218D, CYS218F, CYS272D, CYS378D, CYS378F, GLN273D, GLN291F, GLN302D, GLN381F, GLU193F, GLU220D, GLU290F, GLU373D, GLU376D, GLU411D, GLY188F, GLY216D, GLY292F, GLY341F, GLY344F, GLY345F, GLY363F, GLY375D, GLY396D, HIS199F, HIS214D, HIS214F, HIS391D, ILE212D, ILE263D, ILE275D, ILE294F, ILE340F, ILE343F, ILE352F, ILE359F, ILE382D, ILE382F, ILE393D, ILE394D, LEU210D, LEU210F, LEU259D, LEU293F, LEU353F, LEU362F, LEU368D, LEU368F, LYS189F, LYS196F, LYS200F, LYS204F, LYS211D, LYS211F, LYS278D, LYS349D, LYS349F, LYS366F, LYS374D, LYS379F, LYS407D, MET202F, MET206F, MET287F, PHE215D, PHE371D, PHE371F, PHE402D, PRO194F, PRO213D, PRO262D, PRO350D, PRO350F, PRO369D, PRO369F, SER207F, SER267D, SER280D, SER338F, SER342F, SER386D, SER386F, SER388D, SER400D, SER403D, THR192F, THR205F, THR276D, THR289F, THR334D, THR346D, THR346F, THR364F, THR398D, TRP387D, TYR217D, TYR277D, TYR347D, TYR347F, VAL195F, VAL203F, VAL221D, VAL268D, VAL351F, VAL377D, VAL377F, VAL385D, VAL399D
• E-F: ALA201E, ALA208E, ALA209E, ALA209F, ALA266F, ALA279F, ALA286E, ALA348E, ALA348F, ALA361E, ALA367E, ALA380E, ALA389F, ALA397F, ARG191E, ARG370E, ARG370F, ARG392F, ARG401F, ASN265F, ASN271F, ASN274F, ASN282F, ASN300F, ASN372F, ASN384E, ASN384F, ASN404F, ASP190E, ASP219F, ASP222F, ASP269F, ASP288E, ASP390F, ASP395F, CYS218F, CYS272F, CYS378E, CYS378F, GLN273F, GLN291E, GLN302F, GLN381E, GLU193E, GLU220E, GLU220F, GLU290E, GLU373F, GLU376F, GLU411F, GLY188E, GLY216F, GLY292E, GLY341E, GLY344E, GLY345E, GLY363E, GLY375F, GLY396F, HIS199E, HIS214E, HIS214F, HIS391F, ILE212F, ILE263F, ILE275F, ILE294E, ILE340E, ILE343E, ILE352E, ILE359E, ILE382E, ILE382F, ILE393F, ILE394F, LEU210E, LEU210F, LEU293E, LEU353E, LEU362E, LEU368E, LEU368F, LYS189E, LYS196E, LYS200E, LYS204E, LYS211E, LYS211F, LYS278F, LYS349E, LYS349F, LYS366E, LYS374F, LYS379E, LYS407F, MET202E, MET206E, MET287E, PHE198E, PHE215F, PHE371E, PHE371F, PHE402F, PRO194E, PRO213F, PRO262F, PRO350E, PRO350F, PRO369E, PRO369F, SER207E, SER267F, SER280F, SER338E, SER342E, SER386E, SER386F, SER388E, SER388F, SER400F, SER403F, THR192E, THR205E, THR276F, THR289E, THR334F, THR346E, THR346F, THR364E, THR398F, TRP387F, TYR217F, TYR277F, TYR347E, TYR347F, VAL195E, VAL203E, VAL221F, VAL268F, VAL351E, VAL377E, VAL377F, VAL385F, VAL399F