1R3N

crystal structure of beta-alanine synthase from saccharomyces kluyveri

• Total interactions analyzed: 28
• Total true interactions: 13
• Strongest Interaction:
  • Chains: D-F
  • Int. Res.: 9
  • Norm. En. per Res.: -3.6759
• Hub Node: C(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	-36.9573	-11.1568	-615.9	-664.0141	200	15	21	25551	2	53	27
A-F	0.0	7.1618	-50.1458	-42.984	48	1	0	2730	1	14	18
B-F	0.0	0.0	-0.0585	-0.0585	2	0	0	9	0	0	0
B-G	-11.2963	5.035	-63.1897	-69.451	63	7	0	4001	0	21	11
B-H	0.0	-4.2061	-3.7145	-7.9206	13	0	0	392	0	1	2
C-D	-29.881	-18.4832	-629.166	-677.5302	203	14	22	25692	2	52	26
C-E	0.0	0.0	-26.5192	-26.5192	30	3	0	1306	0	8	4
C-F	-47.8318	8.4997	-236.79	-276.1221	128	15	2	10337	0	45	42
D-F	0.0	-23.4723	-9.611	-33.0833	9	1	0	311	1	5	4
E-F	-42.5971	-41.5764	-617.513	-701.6866	203	23	22	25953	3	53	26
E-G	-10.0463	18.4531	-49.6916	-41.2849	53	7	0	2451	2	24	21
E-H	0.0	0.0	-0.0022	-0.0022	2	0	0	1	0	1	0
G-H	-49.7296	-33.9827	-611.436	-695.1483	203	24	19	25328	3	53	27

Interface residues

• A-B: ALA248A, ALA261A, ALA261B, ALA263A, ALA263B, ALA274A, ALA284A, ALA284B, ALA285A, ALA285B, ALA289A, ALA289B, ALA303A, ALA303B, ALA395A, ALA395B, ARG269A, ARG269B, ARG271A, ARG271B, ARG291A, ARG291B, ARG322A, ARG322B, ARG389A, ARG389B, ASN250A, ASN250B, ASN293A, ASN293B, ASN309A, ASN309B, ASN422B, ASP235A, ASP235B, ASP273A, ASP273B, ASP302A, ASP302B, ASP320A, ASP320B, ASP348A, ASP348B, ASP417A, ASP417B, CYS298A, CYS298B, GLN118A, GLN118B, GLN229A, GLN229B, GLN247A, GLN247B, GLN252A, GLN252B, GLN290A, GLN290B, GLN360A, GLN360B, GLU120B, GLU228A, GLU228B, GLU234A, GLU234B, GLU236A, GLU236B, GLU287A, GLU287B, GLY230A, GLY230B, GLY260A, GLY260B, GLY264A, GLY264B, GLY294A, GLY294B, GLY299A, GLY299B, GLY313A, GLY313B, GLY349B, GLY394A, GLY394B, GLY396A, GLY396B, GLY418A, GLY418B, HIS262A, HIS262B, HIS292A, HIS292B, HIS397A, HIS397B, HIS421A, HIS421B, ILE227A, ILE227B, ILE232A, ILE232B, ILE282A, ILE282B, ILE288A, ILE288B, ILE300A, ILE300B, ILE301A, ILE301B, ILE310A, ILE310B, ILE311A, ILE311B, ILE391A, ILE391B, LEU233A, LEU233B, LEU270A, LEU270B, LEU275A, LEU275B, LEU276A, LEU276B, LEU295A, LEU295B, LEU319A, LEU319B, LEU359A, LEU359B, LEU419A, LEU419B, LYS253A, LYS253B, LYS280A, LYS280B, LYS304A, LYS304B, MET277A, MET277B, MET281A, MET281B, MET332A, MET332B, PHE296A, PHE296B, PHE317A, PHE317B, PHE321A, PHE321B, PHE412A, PHE412B, PRO231A, PRO231B, PRO267A, PRO267B, PRO305A, PRO305B, PRO312A, PRO312B, SER278A, SER278B, SER279A, SER279B, SER286A, SER286B, SER307A, SER307B, SER316A, SER316B, SER393A, SER393B, SER415A, SER415B, SER420A, SER420B, THR265A, THR265B, THR266A, THR266B, THR297A, THR297B, THR318A, THR318B, TRP251A, TRP251B, TRP268A, TRP268B, TRP392A, TRP392B, TYR249A, TYR249B, TYR306A, TYR306B, VAL246B, VAL259A, VAL259B, VAL283A, VAL283B, VAL308A, VAL308B, VAL315A, VAL315B
• A-F: ALA337A, ALA338A, ALA351A, ALA50F, ARG138F, ARG291A, ARG342A, ARG34F, ARG51F, ASN347A, ASN79F, ASP341A, ASP348A, GLN37F, GLN45F, GLN54F, GLU335A, GLU339A, GLU41F, GLU55F, GLU58F, GLU80F, GLY349A, GLY350A, GLY43F, GLY47F, GLY48F, GLY53F, HIS57F, ILE344A, ILE346A, LEU343A, LEU40F, LEU69F, LYS280A, LYS334A, LYS345A, PHE46F, PHE59F, SER44F, SER56F, SER83F, THR38F, THR42F, TRP52F, TRP76F, TYR354A, VAL49F
• B-F: GLN290B, GLN54F
• B-G: ALA24B, ALA25B, ALA26B, ALA289G, ALA31B, ARG138B, ARG291G, ARG34B, ARG389G, ASN143B, ASN144B, ASN293G, ASN448B, ASN79B, ASP142B, ASP326G, ASP327G, ASP386G, GLN247G, GLN290G, GLN387G, GLN390G, GLU236G, GLU335G, GLU80B, GLU82B, GLY294G, GLY85B, HIS292G, HIS323G, ILE232G, ILE288G, ILE30B, ILE391G, ILE444B, LEU28B, LEU295G, LEU329G, LEU84B, LYS103B, LYS141B, LYS238G, LYS384G, LYS385G, PHE140B, PHE380G, PRO147B, PRO23B, PRO27B, PRO324G, SER29B, SER325G, SER83B, THR139B, THR244G, THR331G, TRP392G, TRP76B, TYR100B, TYR145B, VAL146B, VAL328G, VAL388G
• B-H: ARG269H, ASN143B, ASN144B, ASP348H, GLY264H, LYS103B, LYS141B, PRO267H, THR265H, THR266H, TRP268H, TYR145B, VAL146B
• C-D: ALA261C, ALA261D, ALA263C, ALA263D, ALA274C, ALA284C, ALA284D, ALA285C, ALA285D, ALA289C, ALA289D, ALA303C, ALA303D, ALA395C, ALA395D, ARG269C, ARG269D, ARG271C, ARG271D, ARG291C, ARG291D, ARG322C, ARG322D, ARG389C, ARG389D, ASN250C, ASN250D, ASN293C, ASN293D, ASN309C, ASN309D, ASN422C, ASN422D, ASP235C, ASP235D, ASP273C, ASP273D, ASP302C, ASP302D, ASP320C, ASP320D, ASP348C, ASP348D, ASP417C, ASP417D, CYS298C, CYS298D, GLN118C, GLN118D, GLN229C, GLN229D, GLN247C, GLN247D, GLN252C, GLN252D, GLN290C, GLN290D, GLN360C, GLN360D, GLU120D, GLU160D, GLU228C, GLU228D, GLU234C, GLU234D, GLU236C, GLU236D, GLU287C, GLU287D, GLY230C, GLY230D, GLY260C, GLY260D, GLY264C, GLY264D, GLY294C, GLY294D, GLY299C, GLY299D, GLY313C, GLY313D, GLY349D, GLY394C, GLY394D, GLY396C, GLY396D, GLY418C, GLY418D, HIS262C, HIS262D, HIS292C, HIS292D, HIS397C, HIS397D, HIS421C, HIS421D, ILE227C, ILE227D, ILE232C, ILE232D, ILE282C, ILE282D, ILE288C, ILE288D, ILE300C, ILE300D, ILE301C, ILE301D, ILE310C, ILE310D, ILE311C, ILE311D, ILE391C, ILE391D, LEU233C, LEU233D, LEU270C, LEU270D, LEU275C, LEU275D, LEU276C, LEU276D, LEU295C, LEU295D, LEU319C, LEU319D, LEU359C, LEU359D, LEU419C, LEU419D, LYS253C, LYS253D, LYS280C, LYS280D, LYS304C, LYS304D, MET277C, MET277D, MET281C, MET281D, MET332C, MET332D, PHE296C, PHE296D, PHE317C, PHE317D, PHE321C, PHE321D, PHE412C, PHE412D, PRO231C, PRO231D, PRO267C, PRO267D, PRO305C, PRO305D, PRO312C, PRO312D, SER167D, SER278C, SER278D, SER279C, SER279D, SER286C, SER286D, SER307C, SER307D, SER316C, SER316D, SER393C, SER393D, SER415C, SER415D, SER420C, SER420D, THR265C, THR265D, THR266C, THR266D, THR297C, THR297D, THR318C, THR318D, TRP251C, TRP251D, TRP268C, TRP268D, TRP392C, TRP392D, TYR249C, TYR249D, TYR306C, TYR306D, VAL246C, VAL246D, VAL259C, VAL259D, VAL283C, VAL283D, VAL308C, VAL308D, VAL315C, VAL315D
• C-E: ALA50E, ARG377C, ARG51E, ASN104C, ASN21C, ASN422E, GLU120E, GLU425E, GLY102C, GLY105C, GLY106C, GLY454C, GLY60E, HIS455C, LEU20C, LEU22C, LEU419E, LYS103C, PRO101C, PRO119E, SER307E, THR19C, TRP52E, TYR149C, TYR306E, TYR423E, TYR424E, VAL146C, VAL308E, VAL49E
• C-F: ALA165F, ALA183F, ALA24C, ALA25C, ALA26C, ALA289C, ALA303F, ALA364C, ALA381C, ARG166F, ARG291C, ARG377C, ARG389C, ARG450C, ARG453C, ASN148C, ASN203F, ASN21C, ASN293C, ASN366C, ASN445C, ASN448C, ASP177F, ASP199F, ASP302F, ASP326C, ASP327C, ASP386C, ASP447C, GLN252F, GLN290C, GLN360F, GLN382C, GLN390C, GLN401F, GLN441C, GLU181F, GLU182F, GLU191F, GLU195F, GLU236C, GLU314F, GLU335C, GLU355F, GLU357F, GLU369C, GLU373C, GLY185F, GLY18C, GLY190F, GLY241C, GLY245C, GLY294C, GLY299F, HIS176F, HIS257F, HIS292C, HIS323C, HIS455C, ILE207F, ILE232C, ILE242C, ILE300F, ILE301F, ILE372C, ILE391C, ILE452C, LEU178F, LEU180F, LEU186F, LEU20C, LEU22C, LEU329C, LEU359F, LYS193F, LYS202F, LYS238C, LYS253F, LYS304F, LYS384C, LYS385C, LYS92F, MET187F, MET332C, PHE164F, PHE317F, PHE367C, PHE380C, PHE383C, PRO194F, PRO23C, PRO27C, PRO305F, PRO324C, PRO363F, SER167F, SER179F, SER188F, SER196F, SER316F, SER325C, SER356F, SER362F, SER376C, SER378C, THR19C, THR244C, THR255F, THR318F, THR331C, THR358F, TRP251F, TRP392C, TYR145C, TYR184F, TYR198F, TYR249F, TYR306F, TYR354F, TYR449C, VAL189F, VAL254F, VAL256F, VAL315F, VAL328C, VAL361F, VAL388C, VAL451C
• D-F: ARG269D, GLU181F, GLU182F, LEU180F, LEU270D, PRO267D, SER179F, TRP268D, TYR184F
• E-F: ALA261E, ALA261F, ALA263E, ALA263F, ALA274F, ALA284E, ALA284F, ALA285E, ALA285F, ALA289E, ALA289F, ALA303E, ALA303F, ALA395E, ALA395F, ARG269E, ARG269F, ARG271E, ARG271F, ARG291E, ARG291F, ARG322E, ARG322F, ARG389E, ARG389F, ASN237F, ASN250E, ASN250F, ASN293E, ASN293F, ASN309E, ASN309F, ASN422E, ASN422F, ASP235E, ASP235F, ASP273E, ASP273F, ASP302E, ASP302F, ASP320E, ASP320F, ASP348E, ASP417E, ASP417F, CYS298E, CYS298F, GLN118E, GLN118F, GLN229E, GLN229F, GLN247E, GLN247F, GLN252E, GLN252F, GLN290E, GLN290F, GLN360E, GLN360F, GLU120E, GLU228E, GLU228F, GLU234E, GLU234F, GLU236E, GLU236F, GLU287E, GLU287F, GLY230E, GLY230F, GLY260E, GLY260F, GLY264E, GLY264F, GLY294E, GLY294F, GLY299E, GLY299F, GLY313E, GLY313F, GLY349E, GLY394E, GLY394F, GLY396E, GLY396F, GLY418E, GLY418F, HIS262E, HIS262F, HIS292E, HIS292F, HIS397E, HIS397F, HIS421E, HIS421F, ILE227E, ILE227F, ILE232E, ILE232F, ILE282E, ILE282F, ILE288E, ILE288F, ILE300E, ILE300F, ILE301E, ILE301F, ILE310E, ILE310F, ILE311E, ILE311F, ILE391E, ILE391F, LEU233E, LEU233F, LEU270E, LEU270F, LEU275E, LEU275F, LEU276E, LEU276F, LEU295E, LEU295F, LEU319E, LEU319F, LEU359E, LEU359F, LEU419E, LEU419F, LYS253E, LYS253F, LYS272F, LYS280E, LYS280F, LYS304E, LYS304F, MET277E, MET277F, MET281E, MET281F, MET332E, MET332F, PHE296E, PHE296F, PHE317E, PHE317F, PHE321E, PHE321F, PHE412E, PHE412F, PRO231E, PRO231F, PRO267E, PRO267F, PRO305E, PRO305F, PRO312E, PRO312F, SER167E, SER278E, SER278F, SER279E, SER279F, SER286E, SER286F, SER307E, SER307F, SER316E, SER316F, SER393E, SER393F, SER415E, SER415F, SER420E, SER420F, THR265E, THR265F, THR266E, THR266F, THR297E, THR297F, THR318E, THR318F, TRP251E, TRP251F, TRP268E, TRP268F, TRP392E, TRP392F, TYR249E, TYR249F, TYR306E, TYR306F, VAL246E, VAL246F, VAL259E, VAL259F, VAL283E, VAL283F, VAL308E, VAL308F, VAL315E, VAL315F
• E-G: ALA183E, ALA212E, ALA330G, ALA336G, ALA337G, ALA338G, ALA351G, ASN250G, ASP199E, ASP209E, ASP326G, ASP327G, ASP341G, GLN252G, GLU181E, GLU182E, GLU216E, GLU335G, GLU355G, GLU357G, GLY185E, GLY208E, HIS176E, HIS257G, ILE207E, ILE344G, ILE93E, LEU180E, LEU329G, LEU333G, LEU352G, LEU359G, LYS202E, LYS215E, LYS253G, LYS334G, LYS345G, LYS89E, LYS92E, PRO211E, PRO363G, SER179E, SER213E, SER353G, SER356G, THR210E, THR331G, THR358G, TYR184E, TYR198E, TYR354G, VAL254G, VAL361G
• E-H: GLU55H, HIS455E
• G-H: ALA261G, ALA261H, ALA263G, ALA263H, ALA284G, ALA284H, ALA285G, ALA285H, ALA289G, ALA289H, ALA303G, ALA303H, ALA395G, ALA395H, ARG269G, ARG269H, ARG271G, ARG271H, ARG291G, ARG291H, ARG322G, ARG322H, ARG389G, ARG389H, ASN250G, ASN250H, ASN293G, ASN293H, ASN309G, ASN309H, ASN422G, ASN422H, ASP235G, ASP235H, ASP273G, ASP273H, ASP302G, ASP302H, ASP320G, ASP320H, ASP348G, ASP348H, ASP417G, ASP417H, CYS298G, CYS298H, GLN118G, GLN118H, GLN229G, GLN229H, GLN247G, GLN247H, GLN252G, GLN252H, GLN290G, GLN290H, GLN360G, GLN360H, GLU120G, GLU228G, GLU228H, GLU234G, GLU234H, GLU236G, GLU236H, GLU287G, GLU287H, GLY230G, GLY230H, GLY260G, GLY260H, GLY264G, GLY264H, GLY294G, GLY294H, GLY299G, GLY299H, GLY313G, GLY313H, GLY349G, GLY349H, GLY394G, GLY394H, GLY396G, GLY396H, GLY418G, GLY418H, HIS262G, HIS262H, HIS292G, HIS292H, HIS397G, HIS397H, HIS421G, HIS421H, ILE227G, ILE227H, ILE232G, ILE232H, ILE282G, ILE282H, ILE288G, ILE288H, ILE300G, ILE300H, ILE301G, ILE301H, ILE310G, ILE310H, ILE311G, ILE311H, ILE391G, ILE391H, LEU233G, LEU233H, LEU270G, LEU270H, LEU275G, LEU275H, LEU276G, LEU276H, LEU295G, LEU295H, LEU319G, LEU319H, LEU359G, LEU359H, LEU419G, LEU419H, LYS238H, LYS253G, LYS253H, LYS272H, LYS280G, LYS280H, LYS304G, LYS304H, MET277G, MET277H, MET281G, MET281H, MET332G, MET332H, PHE296G, PHE296H, PHE317G, PHE317H, PHE321G, PHE321H, PHE412G, PHE412H, PRO231G, PRO231H, PRO267G, PRO267H, PRO305G, PRO305H, PRO312G, PRO312H, SER167G, SER278G, SER278H, SER279G, SER279H, SER286G, SER286H, SER307G, SER307H, SER316G, SER316H, SER393G, SER393H, SER415H, SER420G, SER420H, THR265G, THR265H, THR266G, THR266H, THR297G, THR297H, THR318G, THR318H, TRP251G, TRP251H, TRP268G, TRP268H, TRP392G, TRP392H, TYR249G, TYR249H, TYR306G, TYR306H, VAL246G, VAL246H, VAL259G, VAL259H, VAL283G, VAL283H, VAL308G, VAL308H, VAL315G, VAL315H