2V8H

crystal structure of mutant e159a of beta-alanine synthase from saccharomyces kluyveri in complex with its substrate n-carbamyl-beta-alanine

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 248
  • Norm. En. per Res.: -3.4718
• 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	-71.7967	27.2311	-812.617	-857.1826	252	23	23	31623	2	52	47
A-C	-10.4231	0.0	-23.7854	-34.2085	31	2	0	1348	0	4	8
A-D	-15.1416	-16.688	-98.8633	-130.6929	66	11	4	4718	2	19	35
B-D	0.0	-7.3646	-2.9618	-10.3263	8	0	0	169	0	4	5
C-D	-84.0601	20.3405	-797.275	-860.9946	248	28	20	31493	1	51	46

Interface residues

• A-B: ALA121A, ALA121B, ALA159A, ALA159B, ALA162A, ALA162B, ALA165A, ALA165B, ALA261A, ALA261B, ALA263A, ALA263B, ALA284A, ALA284B, ALA285A, ALA285B, ALA289A, ALA289B, ALA303A, ALA303B, ALA395A, ALA395B, ARG163A, ARG163B, ARG166A, ARG166B, ARG269A, ARG269B, ARG271A, ARG271B, ARG291A, ARG291B, ARG322A, ARG322B, ARG62A, ARG62B, ASN250A, ASN250B, ASN293A, ASN293B, ASN309A, ASN309B, ASN422A, ASN422B, ASP125A, ASP125B, ASP192A, ASP192B, ASP235A, ASP235B, ASP273A, ASP273B, ASP302A, ASP302B, ASP320A, ASP320B, ASP348A, ASP348B, ASP417A, ASP417B, CYS168A, CYS168B, CYS298A, CYS298B, GLN118A, GLN118B, GLN229A, GLN229B, GLN247A, GLN247B, GLN252A, GLN252B, GLN290A, GLN290B, GLN360A, GLN360B, GLU120A, GLU120B, GLU160A, GLU160B, GLU191A, GLU191B, GLU228A, GLU228B, GLU234A, GLU236A, GLU236B, GLU287A, GLU287B, GLU314A, GLU314B, GLU425A, GLU425B, GLY122A, GLY161A, GLY161B, GLY190A, GLY190B, GLY230A, GLY230B, GLY258A, GLY258B, GLY260A, GLY260B, GLY264A, GLY264B, GLY294A, GLY294B, GLY299A, GLY299B, GLY313A, GLY313B, GLY394A, GLY394B, GLY396A, GLY396B, GLY418A, GLY418B, HIS114A, HIS114B, HIS226A, HIS226B, HIS262A, HIS262B, HIS292A, HIS292B, HIS397A, HIS397B, HIS421A, HIS421B, ILE227A, ILE227B, ILE232A, ILE232B, ILE282A, ILE282B, ILE288A, ILE288B, ILE300A, ILE300B, ILE301A, ILE301B, ILE310A, ILE310B, ILE311A, ILE311B, LEU270A, LEU270B, LEU275A, LEU275B, LEU276A, LEU276B, LEU295A, LEU295B, LEU319A, LEU319B, LEU359A, LEU359B, LEU419A, LEU419B, LEU64A, LEU64B, LYS193A, LYS193B, LYS253A, LYS253B, LYS280A, LYS280B, LYS304A, LYS304B, MET277A, MET277B, MET281A, MET281B, MET332A, MET332B, PHE164A, PHE164B, PHE296A, PHE296B, PHE317A, PHE317B, PHE321A, PHE321B, PHE412A, PHE412B, PRO119A, PRO119B, PRO231A, PRO231B, PRO267A, PRO267B, PRO305A, PRO305B, PRO312A, PRO312B, PRO324B, SER167A, SER167B, SER188A, SER188B, SER278A, SER278B, SER279A, SER279B, SER286A, SER286B, SER307A, SER307B, SER316A, SER316B, SER393A, SER393B, SER415A, SER415B, SER420A, SER420B, THR117A, THR117B, THR265A, THR265B, THR266A, THR266B, THR297A, THR297B, THR318A, THR318B, TRP251A, TRP251B, TRP268A, TRP268B, TRP392A, TRP392B, TYR249A, TYR249B, TYR306A, TYR306B, TYR423A, TYR423B, TYR424A, TYR424B, VAL189A, VAL189B, VAL246B, VAL259A, VAL259B, VAL283A, VAL283B, VAL308A, VAL308B, VAL315A, VAL315B
• A-C: ALA50C, ALA68C, ALA72C, ARG450A, ARG51C, ASN104A, ASN144A, ASP150A, GLN45C, GLN54C, GLU55C, GLY102A, GLY105A, GLY106A, GLY47C, GLY48C, GLY53C, GLY85A, LEU69C, LYS103A, LYS107A, LYS87A, PHE46C, PHE59C, PRO101A, SER44C, SER56C, TRP52C, TYR149A, VAL146A, VAL49C
• A-D: ALA183D, ALA68A, ALA72A, ARG138A, ARG163A, ASN203A, ASN203D, ASN79A, ASP192D, ASP199A, ASP199D, ASP70A, ASP75A, CYS81A, GLN45A, GLU181D, GLU182D, GLU195A, GLU195D, GLU41A, GLU80A, GLU82A, GLY185D, GLY205A, GLY205D, GLY43A, GLY47A, GLY48A, GLY66A, GLY71A, ILE204A, ILE204D, ILE207D, LEU134A, LEU180D, LEU186D, LEU201A, LEU201D, LEU69A, LEU84A, LYS193A, LYS193D, LYS202A, LYS202D, LYS215D, LYS92D, MET187D, MET73A, PHE46A, PRO194D, SER179D, SER188D, SER196D, SER200A, SER200D, SER44A, SER83A, THR42A, THR67A, THR78A, TRP76A, TYR184D, TYR198D, TYR206A, VAL197D, VAL49A
• B-D: ASN217D, GLU216D, LYS193B, LYS202B, LYS215D, PRO211D, PRO458D, SER213D
• C-D: ALA121C, ALA121D, ALA159C, ALA159D, ALA162C, ALA162D, ALA165C, ALA165D, ALA261C, ALA261D, ALA263C, ALA263D, ALA284C, ALA284D, ALA285C, ALA285D, ALA289C, ALA289D, ALA303C, ALA303D, ALA395C, ALA395D, ARG163C, ARG163D, ARG166C, ARG166D, ARG269C, ARG269D, ARG271C, ARG271D, ARG291C, ARG291D, ARG322C, ARG322D, ARG62C, ARG62D, ASN250C, ASN250D, ASN293C, ASN293D, ASN309C, ASN309D, ASN422C, ASN422D, ASP125C, ASP125D, ASP192C, ASP192D, ASP235C, ASP235D, ASP273C, ASP273D, ASP302C, ASP302D, ASP320C, ASP320D, ASP348D, ASP417C, ASP417D, CYS168C, CYS168D, CYS298C, CYS298D, GLN118C, GLN118D, GLN229C, GLN229D, GLN247C, GLN247D, GLN252C, GLN252D, GLN290C, GLN290D, GLN360C, GLN360D, GLU120C, GLU120D, GLU160C, GLU160D, GLU191C, GLU191D, GLU228C, GLU228D, GLU236D, GLU287C, GLU287D, GLU314C, GLU314D, GLU425C, GLU425D, GLY161C, GLY161D, GLY190C, GLY190D, GLY230C, GLY230D, GLY258C, GLY258D, GLY260C, GLY260D, GLY264C, GLY264D, GLY294C, GLY294D, GLY299C, GLY299D, GLY313C, GLY313D, GLY394C, GLY394D, GLY396C, GLY396D, GLY418C, GLY418D, HIS114C, HIS114D, HIS226C, HIS226D, HIS262C, HIS262D, HIS292C, HIS292D, HIS397C, HIS397D, HIS421C, HIS421D, ILE227C, ILE227D, ILE232C, ILE232D, ILE282C, ILE282D, ILE288C, ILE288D, ILE300C, ILE300D, ILE301C, ILE301D, ILE310C, ILE310D, ILE311C, ILE311D, LEU270C, LEU270D, LEU275C, LEU275D, LEU276C, LEU276D, LEU295C, LEU295D, LEU319C, LEU319D, LEU359C, LEU359D, LEU419C, LEU419D, LEU64C, LEU64D, LYS193C, LYS193D, LYS253C, LYS253D, LYS280C, LYS280D, LYS304C, LYS304D, MET277C, MET277D, MET281C, MET281D, MET332C, MET332D, PHE164C, PHE164D, PHE296C, PHE296D, PHE317C, PHE317D, PHE321C, PHE321D, PHE412C, PHE412D, PRO119C, PRO119D, PRO231C, PRO231D, PRO267C, PRO267D, PRO305C, PRO305D, PRO312C, PRO312D, SER167C, SER167D, SER188C, SER188D, SER278C, SER278D, SER279C, SER279D, SER286C, SER286D, SER307C, SER307D, SER316C, SER316D, SER393C, SER393D, SER415C, SER415D, SER420C, SER420D, THR117C, THR117D, THR265C, THR265D, THR266C, THR266D, THR297C, THR297D, THR318C, THR318D, TRP251C, TRP251D, TRP268C, TRP268D, TRP392C, TRP392D, TYR249C, TYR249D, TYR306C, TYR306D, TYR423C, TYR423D, TYR424C, TYR424D, VAL189C, VAL189D, VAL246C, VAL246D, VAL259C, VAL259D, VAL283C, VAL283D, VAL308C, VAL308D, VAL315C, VAL315D