3Q45

crystal structure of dipeptide epimerase from cytophaga hutchinsonii complexed with mg and dipeptide d-ala-l-val

• Total interactions analyzed: 36
• Total true interactions: 13
• Strongest Interaction:
  • Chains: A-E
  • Int. Res.: 98
  • Norm. En. per Res.: -2.9367
• Hub Node: A(5)

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	-28.6081	10.6614	-135.262	-153.2087	100	17	1	7469	0	22	27
A-C	-6.5451	-23.996	-55.1008	-85.6419	46	8	0	3158	2	14	17
A-D	0.0	0.0	-0.0007	-0.0007	4	0	0	2	0	3	2
A-E	-42.8001	0.0	-244.999	-287.7991	98	7	2	9043	0	18	13
A-F	0.0	-9.0344	-41.879	-50.9134	32	7	0	1903	3	6	9
B-C	0.0	0.0	-0.0007	-0.0007	4	0	0	2	0	3	5
B-G	-18.3133	-9.5064	-77.4253	-105.245	60	33	1	4760	0	15	18
B-H	-12.5828	-5.5363	-10.4535	-28.5727	15	1	0	567	0	7	5
B-I	0.0	0.0	-1.1766	-1.1766	14	0	0	234	0	1	2
C-D	-26.4782	5.9803	-143.537	-164.0349	99	17	1	7507	0	23	27
C-F	0.0	-9.0861	-1.0211	-10.1072	8	0	0	80	0	9	7
C-H	0.0	-4.2462	-42.1094	-46.3556	52	33	1	4774	0	18	15
G-I	-8.9296	-16.0754	-50.2432	-75.2482	64	11	0	3268	0	20	25

Interface residues

• A-B: ALA111A, ALA111B, ALA114A, ALA114B, ALA120B, ALA348A, ALA348B, ALA352A, ALA352B, ALA39A, ARG298A, ARG298B, ARG331A, ARG331B, ARG339B, ARG35A, ASP108A, ASP357A, GLN112A, GLN112B, GLN337A, GLN337B, GLN338B, GLN355A, GLN355B, GLU343A, GLU343B, GLU346A, GLU346B, GLY115A, GLY115B, GLY123B, GLY124B, GLY332A, GLY332B, GLY333A, GLY333B, GLY349A, GLY349B, GLY351A, GLY351B, GLY353A, GLY353B, GLY41A, GLY41B, GLY44A, HIS113A, HIS113B, HIS306A, HIS306B, HIS37A, HIS42A, HIS42B, ILE129B, ILE334B, ILE341B, ILE342B, ILE43A, ILE43B, LEU109A, LEU109B, LEU116A, LEU116B, LEU118B, LEU122B, LEU299A, LEU350A, LEU359A, LYS125B, LYS126A, LYS126B, LYS356A, LYS356B, MET1A, MET1B, PHE121B, PRO117A, PRO117B, PRO345A, PRO345B, SER40A, SER40B, THR347A, THR347B, THR38A, THR38B, THR4A, TYR119A, TYR119B, TYR336B, TYR354A, TYR358A, TYR45A, TYR45B, VAL330A, VAL330B, VAL335A, VAL335B, VAL344A, VAL344B
• A-C: ALA180A, ALA180C, ALA181A, ALA181C, ARG178A, ARG178C, ARG339A, ARG339C, ASN154A, ASN154C, ASP183A, ASP183C, GLN131A, GLN131C, GLN338A, GLN338C, GLU157A, GLU157C, GLU179A, GLU179C, GLY155A, GLY155C, GLY182A, GLY182C, ILE129A, ILE129C, ILE158A, ILE158C, ILE177A, ILE177C, ILE185A, ILE185C, ILE341A, ILE341C, LYS152A, LYS152C, LYS153A, LYS153C, PHE156A, PHE156C, SER184A, SER184C, THR186A, THR186C, VAL149A, VAL149C
• A-D: ARG175A, ARG339D, HIS142A, SER184D
• A-E: ALA62A, ALA62E, ALA90A, ALA90E, ARG221A, ARG221E, ARG252A, ARG252E, ASN222A, ASN222E, ASN246A, ASN246E, ASN95A, ASN95E, ASP249A, ASP249E, ASP60A, ASP60E, ASP89A, ASP89E, CYS245A, CYS245E, GLN193A, GLN193E, GLN255A, GLN255E, GLN67A, GLN67E, GLU242A, GLU242E, GLU251A, GLU251E, GLU57A, GLU57E, GLY24A, GLY24E, GLY56A, GLY56E, GLY66A, GLY66E, GLY94A, GLY94E, HIS55A, HIS55E, ILE256A, ILE256E, ILE54A, ILE54E, ILE64A, ILE64E, ILE91A, ILE91E, ILE92A, ILE92E, ILE98A, ILE98E, LEU223A, LEU223E, LEU23A, LEU23E, LEU87E, LYS10A, LYS10E, LYS99A, LYS99E, MET52A, MET52E, MET59A, MET59E, MET88A, MET88E, PHE248A, PHE248E, PHE51A, PHE51E, PHE63A, PHE63E, PRO50A, PRO50E, SER220A, SER220E, SER243E, SER58A, SER58E, THR225A, THR225E, THR53A, THR53E, THR61A, THR61E, TYR224A, TYR224E, TYR68A, TYR68E, TYR93A, TYR93E, VAL65A, VAL65E
• A-F: ALA233A, ALA233F, ALA258F, ARG231A, ARG231F, ARG235A, ARG235F, ASP260A, CYS234A, CYS234F, GLN232A, GLN232F, GLN257A, GLN257F, GLU208A, GLU208F, ILE201F, ILE230A, ILE230F, ILE236F, ILE256F, LEU204A, LEU204F, LEU206A, LEU207A, LYS229A, LYS229F, PRO209A, PRO228A, PRO228F, THR205A, THR205F
• B-C: ARG175C, ARG339B, HIS142C, SER184B
• B-G: ALA233B, ALA233G, ALA258B, ALA258G, ALA282B, ALA282G, ALA285B, ALA285G, ARG231B, ARG231G, ARG235B, ARG235G, ARG252B, ARG252G, ARG280B, ARG280G, ASP260B, ASP260G, CYS259B, CYS259G, GLN232B, GLN232G, GLN255B, GLN255G, GLN257B, GLN257G, GLN284B, GLN284G, GLU251B, GLU251G, GLU283B, GLU283G, HIS286B, HIS286G, ILE254B, ILE254G, ILE256B, ILE256G, ILE279B, ILE279G, LEU253B, LEU253G, LEU281B, LEU281G, LYS125B, LYS125G, LYS312B, LYS312G, MET287B, MET287G, PHE262B, PHE262G, PRO288B, PRO288G, SER261B, SER261G, SER311B, SER311G, THR313B, THR313G
• B-H: ALA146B, ARG178H, ASN154B, ASN211H, ASP183H, GLN150B, GLU17B, GLU208H, GLY182H, LEU207H, LYS153B, PRO209H, SER184H, TYR210H, VAL149B
• B-I: ALA233B, ALA285I, ARG235B, GLN232I, GLN255I, GLN257I, GLN284I, GLU202B, HIS286I, ILE201B, LEU206B, LYS167B, LYS229B, THR205B
• C-D: ALA111C, ALA111D, ALA114C, ALA114D, ALA120D, ALA348C, ALA348D, ALA352C, ALA352D, ALA39C, ARG298C, ARG298D, ARG331C, ARG331D, ARG339D, ARG35C, ASP108C, ASP357C, GLN112C, GLN112D, GLN337C, GLN337D, GLN338D, GLN355C, GLN355D, GLU343C, GLU343D, GLU346C, GLU346D, GLU7C, GLY115C, GLY115D, GLY123D, GLY124D, GLY332C, GLY332D, GLY333C, GLY333D, GLY349C, GLY349D, GLY351C, GLY351D, GLY353C, GLY353D, GLY41C, GLY41D, GLY44C, HIS113C, HIS113D, HIS306D, HIS37C, HIS42C, HIS42D, ILE334D, ILE341D, ILE342D, ILE43C, ILE43D, LEU109C, LEU109D, LEU116C, LEU116D, LEU118D, LEU122D, LEU299C, LEU309D, LEU350C, LEU359C, LYS125D, LYS126C, LYS126D, LYS356C, LYS356D, MET1C, MET1D, PHE121D, PRO117C, PRO117D, PRO345C, PRO345D, SER40C, SER40D, THR347C, THR347D, THR38C, THR4C, TYR119C, TYR119D, TYR336D, TYR354C, TYR358C, TYR45C, TYR45D, VAL330C, VAL330D, VAL335C, VAL335D, VAL344C, VAL344D
• C-F: ARG175F, GLU168F, GLU172F, GLU179F, HIS286C, LYS125C, LYS312C, TYR210F
• C-H: ALA200C, ALA200H, ALA226C, ALA226H, ALA233C, ALA233H, ARG231C, ARG231H, ARG235C, ARG235H, CYS234C, CYS234H, GLN232C, GLN232H, GLU168C, GLU168H, GLU198C, GLU198H, GLU202C, GLU202H, GLU208C, GLU208H, ILE201C, ILE201H, ILE230C, ILE230H, LEU204C, LEU204H, LEU206C, LEU206H, LEU223C, LEU223H, LEU227C, LEU227H, LYS167C, LYS167H, LYS229C, LYS229H, PRO209C, PRO209H, PRO228C, PRO228H, SER196C, SER196H, THR199C, THR199H, THR203C, THR203H, THR205C, THR205H, VAL197C, VAL197H
• G-I: ALA110G, ALA111G, ALA114G, ALA120G, ALA285I, ALA348G, ARG178I, ARG231I, ARG235I, ARG331G, ARG339G, ASN211I, ASP127G, ASP127I, ASP183I, ASP260I, CYS234I, CYS315I, GLN112G, GLN213I, GLN257I, GLN337G, GLN338G, GLU208I, GLU343G, GLU346G, GLY115G, GLY123G, GLY349G, GLY351G, HIS113G, HIS214I, HIS286I, HIS42G, ILE129G, ILE129I, ILE185I, ILE212I, ILE236I, ILE341G, LEU116G, LEU122G, LEU187I, LEU207I, LYS125G, LYS126G, LYS126I, LYS128G, LYS128I, LYS312G, LYS312I, MET287I, PHE121G, PRO117G, PRO209I, PRO237I, PRO288I, SER184I, THR186I, THR347G, TYR119G, TYR210I, TYR316I, VAL335G