3K1G

crystal structure of dipeptide epimerase from enterococcus faecalis v583 complexed with mg and dipeptide l-ser-l-tyr

• Total interactions analyzed: 28
• Total true interactions: 16
• Strongest Interaction:
  • Chains: D-F
  • Int. Res.: 113
  • Norm. En. per Res.: -3.9458
• Hub Node: A(4)

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	-32.3263	-54.6261	-345.13	-432.0824	136	16	6	14056	5	32	40
A-E	-69.9726	-128.0885	-236.453	-434.5141	114	16	9	8950	8	45	40
A-F	-14.3606	-18.0573	-37.126	-69.5438	43	3	0	1831	2	13	9
A-H	-25.59	-15.077	-47.3275	-87.9945	47	3	0	2086	1	15	10
B-E	-34.5448	-15.5526	-53.703	-103.8003	52	3	0	2209	2	15	13
B-G	-28.488	-16.0315	-50.8816	-95.4011	48	3	0	2044	2	15	10
B-H	-54.1913	-133.7532	-213.247	-401.1914	117	9	8	8206	9	46	40
C-D	-46.9442	-48.5629	-326.655	-422.1621	136	13	6	13758	4	33	39
C-F	-31.7954	-14.5618	-51.2818	-97.6391	48	3	0	2131	2	15	11
C-G	-78.0	-106.594	-241.788	-426.3821	123	15	10	8998	6	46	40
C-H	-31.441	-14.9576	-51.854	-98.2526	51	2	0	2227	2	15	12
D-E	-34.0295	-15.9091	-48.2176	-98.1562	48	4	0	2139	2	15	11
D-F	-98.453	-127.0947	-220.325	-445.8726	113	19	10	8773	11	46	39
D-G	-20.1666	-19.4446	-31.3848	-70.996	44	4	0	1840	2	12	9
E-F	-30.7171	-46.8252	-331.972	-409.5143	133	11	6	13682	4	32	39
G-H	-50.1468	-49.5964	-341.378	-441.1212	137	20	6	14128	3	32	40

Interface residues

• A-B: ALA114A, ALA114B, ALA246A, ALA246B, ALA249A, ALA249B, ALA274A, ALA274B, ALA284A, ALA284B, ALA309A, ALA309B, ALA310A, ALA310B, ASN127A, ASN127B, ASN278A, ASN278B, ASN313A, ASN313B, ASN77A, ASN77B, ASN80A, ASN80B, ASP126A, ASP126B, ASP245A, ASP245B, ASP248A, ASP248B, ASP89A, ASP89B, CYS281A, CYS281B, GLN112B, GLN115A, GLN115B, GLN120A, GLN120B, GLN247A, GLN247B, GLN279A, GLN279B, GLN311A, GLN311B, GLU251A, GLU251B, GLU273A, GLU273B, GLU282A, GLU282B, GLU346A, GLU82A, GLU82B, GLU86A, GLU86B, GLY111A, GLY111B, GLY123A, GLY123B, GLY124A, GLY124B, GLY256A, GLY256B, GLY285A, GLY285B, HIS272A, HIS272B, HIS85A, HIS85B, ILE271A, ILE271B, ILE277A, ILE277B, ILE280A, ILE280B, ILE286A, ILE286B, ILE314A, ILE314B, ILE81A, ILE81B, ILE84A, ILE84B, LEU109A, LEU109B, LEU116A, LEU116B, LEU121A, LEU121B, LEU122A, LEU122B, LEU250A, LEU250B, LEU275A, LEU275B, LEU307A, LEU307B, LYS113A, LYS113B, LYS227B, LYS254A, LYS254B, LYS255A, LYS255B, LYS276A, LYS276B, LYS2B, LYS312A, LYS312B, LYS83A, LYS83B, LYS90A, LYS90B, MET110A, MET110B, MET1A, MET1B, PHE79A, PHE79B, PRO117A, PRO117B, PRO78A, PRO78B, THR283A, THR283B, TYR107A, TYR107B, TYR119A, TYR119B, TYR125A, TYR125B, VAL253A, VAL253B, VAL87A, VAL87B
• A-E: ALA22A, ALA22E, ALA246A, ALA246E, ALA249A, ALA249E, ALA60A, ALA60E, ALA93A, ALA93E, ALA95A, ALA95E, ALA98A, ALA98E, ARG220A, ARG220E, ARG221A, ARG221E, ASP222A, ASP222E, ASP245A, ASP245E, ASP248A, ASP248E, ASP30E, ASP89A, ASP89E, CYS243A, CYS243E, GLN192A, GLN192E, GLN247A, GLN247E, GLU224A, GLU224E, GLU241A, GLU241E, GLU251A, GLU251E, GLU273E, GLU57A, GLU57E, GLU64A, GLU64E, GLY24A, GLY24E, GLY51A, GLY51E, GLY56A, GLY56E, GLY61A, GLY61E, ILE21A, ILE21E, ILE52A, ILE52E, ILE54A, ILE54E, ILE66A, ILE66E, ILE91A, ILE91E, LEU223A, LEU223E, LEU23A, LEU23E, LEU250A, LEU250E, LEU252A, LEU59A, LEU59E, LEU63A, LEU63E, LEU68A, LEU68E, LYS12E, LYS219A, LYS219E, LYS254A, LYS254E, LYS255A, LYS255E, LYS90A, LYS90E, LYS99A, LYS99E, MET88A, MET88E, PHE244A, PHE244E, PHE53A, PHE53E, PHE69A, PHE69E, PHE94A, PHE94E, PRO50A, PRO96A, PRO96E, SER242A, SER92A, SER92E, THR20A, THR20E, THR25A, THR25E, THR55A, THR55E, THR58A, THR58E, THR62A, THR62E, THR65A, THR65E
• A-F: ALA199A, ALA202A, ALA284F, ARG221A, ASN234F, ASP198A, ASP222A, ASP259F, GLN204A, GLN210F, GLN232A, GLN232F, GLU212F, GLU224A, GLU287F, GLY225A, GLY256F, GLY285F, ILE203F, ILE211F, ILE237F, ILE286F, LYS197A, LYS201A, LYS219A, LYS227F, LYS254F, LYS255F, LYS312F, PRO196A, SER231F, THR195A, THR230F, THR235F, THR236F, THR283F, TYR228A, VAL200A, VAL229F, VAL233F, VAL253F, VAL258F, VAL260F
• A-H: ALA199H, ALA202H, ALA284A, ARG221H, ASN234A, ASP198H, ASP222H, ASP259A, GLN204H, GLN210A, GLN232A, GLN232H, GLU212A, GLU224H, GLU287A, GLY256A, GLY285A, ILE166H, ILE203A, ILE203H, ILE211A, ILE237A, ILE286A, LYS197H, LYS201H, LYS219H, LYS227A, LYS254A, LYS255A, LYS312A, MET238A, PRO196H, SER231A, THR195H, THR230A, THR235A, THR236A, THR283A, TYR228A, TYR228H, VAL200H, VAL214A, VAL229A, VAL233A, VAL253A, VAL258A, VAL260A
• B-E: ALA199E, ALA202E, ALA207B, ALA284B, ARG221E, ARG316B, ASN234B, ASP198E, ASP222E, ASP259B, GLN204E, GLN210B, GLN232B, GLN232E, GLU212B, GLU224E, GLU287B, GLY256B, GLY285B, ILE203B, ILE203E, ILE211B, ILE237B, ILE286B, LEU226B, LYS197E, LYS201E, LYS219E, LYS227B, LYS254B, LYS255B, LYS312B, MET238B, PRO196E, SER231B, THR195E, THR230B, THR235B, THR236B, THR257B, THR283B, TYR228B, TYR228E, VAL200E, VAL214B, VAL229B, VAL229E, VAL233B, VAL233E, VAL253B, VAL258B, VAL260B
• B-G: ALA199B, ALA202B, ALA284G, ARG221B, ASN234G, ASP198B, ASP222B, ASP259G, GLN204B, GLN210G, GLN232B, GLN232G, GLU212G, GLU224B, GLU287G, GLY256G, GLY285G, ILE166B, ILE203B, ILE203G, ILE211G, ILE237G, ILE286G, LEU226G, LYS197B, LYS201B, LYS219B, LYS227G, LYS254G, LYS255G, LYS312G, MET238G, PRO196B, SER231G, THR195B, THR230G, THR235G, THR236G, THR257G, THR283G, TYR228B, TYR228G, VAL200B, VAL229G, VAL233G, VAL253G, VAL258G, VAL260G
• B-H: ALA22B, ALA22H, ALA246B, ALA246H, ALA249B, ALA249H, ALA60B, ALA60H, ALA93B, ALA93H, ALA95B, ALA95H, ALA98B, ALA98H, ARG220B, ARG220H, ARG221B, ARG221H, ASP222B, ASP222H, ASP245B, ASP245H, ASP248B, ASP248H, ASP30B, ASP30H, ASP89B, ASP89H, CYS243B, CYS243H, GLN192B, GLN192H, GLN247B, GLN247H, GLU224B, GLU224H, GLU241B, GLU241H, GLU251B, GLU251H, GLU273B, GLU273H, GLU57B, GLU57H, GLU64B, GLU64H, GLY24B, GLY24H, GLY51B, GLY51H, GLY56B, GLY56H, GLY61B, GLY61H, ILE21B, ILE21H, ILE52B, ILE52H, ILE54B, ILE54H, ILE66B, ILE66H, ILE91B, ILE91H, LEU223B, LEU223H, LEU23B, LEU23H, LEU250B, LEU250H, LEU59B, LEU59H, LEU63B, LEU63H, LEU68B, LEU68H, LYS12B, LYS12H, LYS219B, LYS219H, LYS254B, LYS254H, LYS255B, LYS255H, LYS90B, LYS90H, LYS99B, LYS99H, MET88B, MET88H, PHE244B, PHE244H, PHE53B, PHE53H, PHE69B, PHE69H, PHE94B, PHE94H, PRO50B, PRO50H, PRO96B, PRO96H, SER242B, SER92B, SER92H, THR20B, THR20H, THR25B, THR25H, THR55B, THR55H, THR58B, THR58H, THR62B, THR62H, THR65B, THR65H
• C-D: ALA114C, ALA114D, ALA246C, ALA246D, ALA249C, ALA249D, ALA274C, ALA274D, ALA284C, ALA284D, ALA309C, ALA309D, ALA310C, ALA310D, ASN127C, ASN127D, ASN278C, ASN278D, ASN313C, ASN313D, ASN77C, ASN77D, ASN80C, ASN80D, ASP126C, ASP126D, ASP245C, ASP245D, ASP248C, ASP248D, ASP89C, ASP89D, CYS281C, CYS281D, GLN112C, GLN112D, GLN115C, GLN115D, GLN120C, GLN120D, GLN247C, GLN247D, GLN279C, GLN279D, GLN311C, GLN311D, GLU251C, GLU251D, GLU273C, GLU273D, GLU282C, GLU282D, GLU346D, GLU82C, GLU82D, GLU86C, GLU86D, GLY111C, GLY111D, GLY123C, GLY123D, GLY124C, GLY124D, GLY256C, GLY256D, GLY285C, GLY285D, HIS272C, HIS272D, HIS85C, HIS85D, ILE271C, ILE271D, ILE277C, ILE277D, ILE280C, ILE280D, ILE286C, ILE286D, ILE314C, ILE314D, ILE81C, ILE81D, ILE84C, ILE84D, LEU109C, LEU109D, LEU116C, LEU116D, LEU121C, LEU121D, LEU122C, LEU122D, LEU250C, LEU250D, LEU252C, LEU275C, LEU275D, LEU307C, LEU307D, LYS113C, LYS113D, LYS254C, LYS254D, LYS255C, LYS255D, LYS276C, LYS276D, LYS312C, LYS312D, LYS83C, LYS83D, LYS90C, LYS90D, MET110C, MET110D, MET1C, MET1D, PHE79C, PHE79D, PRO117C, PRO117D, PRO78C, PRO78D, THR283C, THR283D, TYR107C, TYR107D, TYR119C, TYR119D, TYR125C, TYR125D, VAL253C, VAL253D, VAL87C, VAL87D
• C-F: ALA199F, ALA202F, ALA284C, ARG221F, ARG316C, ASN234C, ASP198F, ASP222F, ASP259C, GLN204F, GLN210C, GLN232C, GLN232F, GLU212C, GLU224F, GLU287C, GLY225F, GLY256C, GLY285C, ILE203C, ILE203F, ILE211C, ILE237C, LYS197F, LYS201F, LYS219F, LYS227C, LYS254C, LYS255C, MET238C, PRO196F, SER231C, THR195F, THR230C, THR235C, THR236C, THR257C, THR283C, TYR228C, TYR228F, VAL200F, VAL229C, VAL229F, VAL233C, VAL233F, VAL253C, VAL258C, VAL260C
• C-G: ALA193C, ALA193G, ALA22C, ALA22G, ALA246C, ALA246G, ALA249C, ALA249G, ALA60C, ALA60G, ALA93C, ALA93G, ALA95C, ALA95G, ALA98C, ALA98G, ARG220C, ARG220G, ARG221C, ARG221G, ASN191C, ASN191G, ASP222C, ASP222G, ASP245C, ASP245G, ASP248C, ASP248G, ASP30C, ASP89C, ASP89G, CYS243C, CYS243G, GLN192C, GLN192G, GLN247C, GLN247G, GLU224C, GLU224G, GLU241C, GLU241G, GLU251C, GLU251G, GLU57C, GLU57G, GLU64C, GLU64G, GLU86C, GLU86G, GLY163C, GLY163G, GLY24C, GLY24G, GLY51C, GLY51G, GLY56C, GLY56G, GLY61C, GLY61G, ILE21C, ILE21G, ILE52C, ILE52G, ILE54C, ILE54G, ILE66C, ILE66G, ILE91C, ILE91G, LEU223C, LEU223G, LEU23C, LEU23G, LEU250C, LEU250G, LEU252G, LEU59C, LEU59G, LEU63C, LEU63G, LEU68C, LEU68G, LYS12C, LYS12G, LYS219C, LYS219G, LYS254C, LYS254G, LYS255C, LYS255G, LYS90C, LYS90G, LYS99C, LYS99G, MET88C, MET88G, PHE244C, PHE244G, PHE53C, PHE53G, PHE69C, PHE69G, PHE94C, PHE94G, PRO50G, PRO96C, PRO96G, SER242C, SER242G, SER92C, SER92G, THR164C, THR20C, THR25C, THR25G, THR55C, THR55G, THR58C, THR58G, THR62C, THR62G, THR65C, THR65G
• C-H: ALA199C, ALA202C, ALA284H, ARG221C, ARG316H, ASN234H, ASP198C, ASP222C, ASP259H, GLN204C, GLN210H, GLN232C, GLN232H, GLU212H, GLU224C, GLU282H, GLU287H, GLY256H, GLY285H, ILE203C, ILE203H, ILE211H, ILE237H, ILE286H, LEU226H, LYS197C, LYS201C, LYS219C, LYS227H, LYS254H, LYS255H, LYS312H, MET238H, PRO196C, SER231H, THR195C, THR230H, THR235H, THR236H, THR257H, THR283H, TYR228C, TYR228H, VAL200C, VAL214H, VAL229H, VAL233C, VAL233H, VAL253H, VAL258H, VAL260H
• D-E: ALA199D, ALA202D, ALA207E, ALA284E, ARG221D, ARG316E, ASN234E, ASP198D, ASP222D, ASP259E, GLN204D, GLN210E, GLN232D, GLN232E, GLU212E, GLU224D, GLU287E, GLY225D, GLY256E, GLY285E, ILE166D, ILE203D, ILE203E, ILE211E, ILE237E, LYS197D, LYS201D, LYS219D, LYS227E, LYS254E, LYS255E, MET238E, PRO196D, SER231E, THR195D, THR230E, THR235E, THR236E, THR257E, THR283E, TYR228D, TYR228E, VAL200D, VAL229E, VAL233E, VAL253E, VAL258E, VAL260E
• D-F: ALA22D, ALA22F, ALA246D, ALA246F, ALA249D, ALA249F, ALA60D, ALA60F, ALA93D, ALA93F, ALA95D, ALA95F, ALA98D, ALA98F, ARG220D, ARG220F, ARG221D, ARG221F, ASP222D, ASP222F, ASP245D, ASP245F, ASP248D, ASP248F, ASP89D, ASP89F, CYS243D, CYS243F, GLN192D, GLN192F, GLN247D, GLN247F, GLU224D, GLU224F, GLU241D, GLU241F, GLU251D, GLU251F, GLU57D, GLU57F, GLU64D, GLU64F, GLY24D, GLY24F, GLY51D, GLY51F, GLY56D, GLY56F, GLY61D, GLY61F, ILE21D, ILE21F, ILE52D, ILE52F, ILE54D, ILE54F, ILE66D, ILE66F, ILE91D, ILE91F, LEU223D, LEU223F, LEU23D, LEU23F, LEU250D, LEU250F, LEU252F, LEU59D, LEU59F, LEU63D, LEU63F, LEU68D, LEU68F, LYS12D, LYS12F, LYS219D, LYS219F, LYS254D, LYS254F, LYS255D, LYS255F, LYS90D, LYS90F, LYS99D, LYS99F, MET88D, MET88F, PHE244D, PHE244F, PHE53D, PHE53F, PHE69D, PHE69F, PHE94D, PHE94F, PRO50D, PRO50F, PRO96D, PRO96F, SER242D, SER242F, SER92D, SER92F, THR25D, THR25F, THR55D, THR55F, THR58D, THR58F, THR62D, THR62F, THR65D, THR65F
• D-G: ALA199G, ALA202G, ALA284D, ARG221G, ASN234D, ASP198G, ASP222G, ASP259D, GLN204G, GLN210D, GLN232D, GLN232G, GLU224G, GLU282D, GLU287D, GLY225G, GLY256D, GLY285D, ILE203D, ILE211D, ILE237D, ILE286D, LYS197G, LYS201G, LYS219G, LYS227D, LYS254D, LYS255D, LYS312D, PRO196G, SER231D, THR195G, THR230D, THR235D, THR236D, THR257D, THR283D, TYR228G, VAL200G, VAL229D, VAL233D, VAL253D, VAL258D, VAL260D
• E-F: ALA114E, ALA114F, ALA246E, ALA246F, ALA249E, ALA249F, ALA274E, ALA274F, ALA284E, ALA284F, ALA309E, ALA309F, ALA310E, ALA310F, ASN127E, ASN278E, ASN278F, ASN313E, ASN313F, ASN77E, ASN77F, ASN80E, ASN80F, ASP126E, ASP126F, ASP245E, ASP245F, ASP248E, ASP248F, ASP89E, ASP89F, CYS281E, CYS281F, GLN112F, GLN115E, GLN115F, GLN120E, GLN120F, GLN247E, GLN247F, GLN279E, GLN279F, GLN311E, GLN311F, GLU251E, GLU251F, GLU273E, GLU273F, GLU282E, GLU282F, GLU346E, GLU82E, GLU82F, GLU86E, GLU86F, GLY111E, GLY111F, GLY123E, GLY123F, GLY124E, GLY124F, GLY256E, GLY256F, GLY285E, GLY285F, HIS272E, HIS272F, HIS85E, HIS85F, ILE271E, ILE271F, ILE277E, ILE277F, ILE280E, ILE280F, ILE286E, ILE286F, ILE314E, ILE314F, ILE81E, ILE81F, ILE84E, ILE84F, LEU109E, LEU109F, LEU116E, LEU116F, LEU121E, LEU121F, LEU122E, LEU122F, LEU250E, LEU250F, LEU252E, LEU275E, LEU275F, LEU307E, LYS113E, LYS113F, LYS254E, LYS254F, LYS255E, LYS255F, LYS276E, LYS276F, LYS312E, LYS312F, LYS83E, LYS83F, LYS90E, LYS90F, MET110E, MET110F, MET1E, MET1F, PHE79E, PHE79F, PRO117E, PRO117F, PRO78E, PRO78F, THR283E, THR283F, TYR107E, TYR107F, TYR119E, TYR119F, TYR125E, TYR125F, VAL253E, VAL253F, VAL87E, VAL87F
• G-H: ALA114G, ALA114H, ALA246G, ALA246H, ALA249G, ALA249H, ALA274G, ALA274H, ALA284G, ALA284H, ALA309G, ALA309H, ALA310G, ALA310H, ASN127G, ASN127H, ASN278G, ASN278H, ASN313G, ASN313H, ASN77G, ASN77H, ASN80G, ASN80H, ASP126G, ASP126H, ASP245G, ASP245H, ASP248G, ASP248H, ASP89G, ASP89H, CYS281G, CYS281H, GLN112G, GLN112H, GLN115G, GLN115H, GLN120G, GLN120H, GLN247G, GLN247H, GLN279G, GLN279H, GLN311G, GLN311H, GLU251G, GLU251H, GLU273G, GLU273H, GLU282G, GLU282H, GLU346G, GLU82G, GLU82H, GLU86G, GLU86H, GLY111G, GLY111H, GLY123G, GLY123H, GLY124G, GLY124H, GLY256G, GLY256H, GLY285G, GLY285H, HIS272G, HIS272H, HIS85G, HIS85H, ILE271G, ILE271H, ILE277G, ILE277H, ILE280G, ILE280H, ILE286G, ILE286H, ILE314G, ILE314H, ILE81G, ILE81H, ILE84G, ILE84H, LEU109G, LEU109H, LEU116G, LEU116H, LEU121G, LEU121H, LEU122G, LEU122H, LEU250G, LEU250H, LEU252H, LEU275G, LEU275H, LEU307G, LEU307H, LYS113G, LYS113H, LYS227H, LYS254G, LYS254H, LYS255G, LYS255H, LYS276G, LYS276H, LYS312G, LYS312H, LYS83G, LYS83H, LYS90G, LYS90H, MET110G, MET110H, MET1G, MET1H, PHE79G, PHE79H, PRO117G, PRO117H, PRO78G, PRO78H, THR283G, THR283H, TYR107G, TYR107H, TYR119G, TYR119H, TYR125G, TYR125H, VAL253G, VAL253H, VAL87G, VAL87H