3Q4D

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

• Total interactions analyzed: 36
• Total true interactions: 13
• Strongest Interaction:
  • Chains: B-E
  • Int. Res.: 99
  • Norm. En. per Res.: -2.9341
• 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	-13.3014	17.1574	-137.721	-133.865	98	15	1	7446	1	22	27
A-C	0.0	0.0	-0.0043	-0.0043	2	0	0	2	0	1	2
A-G	-18.5929	-9.8118	-112.702	-141.1067	56	22	1	4636	0	13	17
A-H	-2.6053	-5.184	-11.8869	-19.6762	15	1	0	564	0	6	5
A-I	0.0	0.0	-0.9661	-0.9661	14	0	0	203	0	1	2
B-C	-7.0035	-25.8624	-55.3335	-88.1995	46	13	0	3201	4	14	17
B-D	0.0	0.0	-0.0017	-0.0017	2	0	0	1	0	1	0
B-E	-45.5459	0.0	-244.928	-290.4739	99	6	2	9070	0	16	13
B-F	-21.8521	-25.4584	-45.4151	-92.7257	32	13	0	2074	4	5	9
C-D	-8.6988	5.1304	-139.336	-142.9044	98	15	1	7606	1	23	26
C-F	0.0	-8.6399	-0.8968	-9.5367	7	0	0	87	0	10	9
C-H	0.0	4.6964	-53.0028	-48.3064	52	27	1	4531	4	20	15
G-I	0.0	-21.2074	-57.4414	-78.6488	68	12	0	3691	0	20	25

Interface residues

• A-B: ALA111A, ALA111B, ALA114A, ALA114B, ALA120A, ALA348A, ALA348B, ALA352A, ALA352B, ALA39B, ARG298A, ARG298B, ARG331A, ARG331B, ARG339A, ARG35B, ASP108B, ASP357B, GLN112A, GLN112B, GLN337A, GLN337B, GLN338A, GLN355A, GLN355B, GLU343A, GLU343B, GLU346A, GLU346B, GLY115A, GLY115B, GLY123A, GLY124A, GLY332A, GLY332B, GLY333A, GLY333B, GLY349A, GLY349B, GLY351A, GLY351B, GLY353A, GLY353B, GLY41A, GLY41B, GLY44B, HIS113A, HIS113B, HIS306A, HIS37B, HIS42A, HIS42B, ILE334A, ILE334B, ILE341A, ILE342A, ILE43A, ILE43B, LEU109A, LEU109B, LEU116A, LEU116B, LEU118A, LEU122A, LEU299B, LEU350B, LEU359B, LYS125A, LYS126A, LYS126B, LYS356A, LYS356B, MET1A, MET1B, PHE121A, PRO117A, PRO117B, PRO345A, PRO345B, SER40A, SER40B, THR347A, THR347B, THR38B, THR4B, TYR119A, TYR119B, TYR336A, TYR354B, TYR358B, TYR45A, TYR45B, VAL330A, VAL330B, VAL335A, VAL335B, VAL344A, VAL344B
• A-C: ARG339A, GLU179C
• A-G: ALA233A, ALA258A, ALA258G, ALA282A, ALA282G, ALA285A, ALA285G, ARG231A, ARG231G, ARG235A, ARG252A, ARG252G, ARG280A, ARG280G, ASP260A, ASP260G, CYS259A, CYS259G, GLN232A, GLN232G, GLN255A, GLN255G, GLN257A, GLN257G, GLN284A, GLN284G, GLU251A, GLU251G, GLU283A, GLU283G, HIS286A, HIS286G, ILE254A, ILE254G, ILE256A, ILE256G, ILE279A, ILE279G, LEU253A, LEU253G, LEU281A, LEU281G, LYS312A, LYS312G, MET287A, MET287G, PHE262A, PHE262G, PRO288A, PRO288G, SER261A, SER261G, SER311A, SER311G, THR313A, THR313G
• A-H: ALA146A, ARG178H, ASN154A, ASN211H, ASP183H, GLN150A, GLU208H, GLY182H, ILE212H, LEU207H, LYS153A, PRO209H, SER184H, TYR210H, VAL149A
• A-I: ALA233A, ALA285I, ARG235A, GLN232I, GLN255I, GLN257I, GLN284I, GLU202A, HIS286I, ILE201A, LEU206A, LYS167A, LYS229A, THR205A
• B-C: ALA180B, ALA180C, ALA181B, ALA181C, ARG178B, ARG178C, ARG339B, ARG339C, ASN154B, ASN154C, ASP183B, ASP183C, GLN131B, GLN131C, GLN338B, GLN338C, GLU157B, GLU157C, GLU179B, GLU179C, GLY155B, GLY155C, GLY182B, GLY182C, ILE129B, ILE129C, ILE158B, ILE158C, ILE177B, ILE177C, ILE185B, ILE185C, ILE341B, ILE341C, LYS152B, LYS152C, LYS153B, LYS153C, PHE156B, PHE156C, SER184B, SER184C, THR186B, THR186C, VAL149B, VAL149C
• B-D: ARG339D, GLU179B
• B-E: ALA62B, ALA62E, ALA90B, ALA90E, ARG221B, ARG221E, ARG252B, ARG252E, ASN222B, ASN222E, ASN246B, ASN246E, ASN95B, ASN95E, ASP249B, ASP249E, ASP60B, ASP60E, ASP89B, ASP89E, CYS245B, CYS245E, GLN193B, GLN193E, GLN255B, GLN255E, GLN67B, GLN67E, GLU242B, GLU242E, GLU251B, GLU251E, GLU57B, GLU57E, GLY24B, GLY24E, GLY56B, GLY56E, GLY66B, GLY66E, GLY94B, GLY94E, HIS55B, HIS55E, ILE256B, ILE256E, ILE54B, ILE54E, ILE64B, ILE64E, ILE91B, ILE91E, ILE92B, ILE92E, ILE98B, ILE98E, LEU223B, LEU223E, LEU23B, LEU23E, LYS10B, LYS10E, LYS99B, LYS99E, MET52B, MET52E, MET59B, MET59E, MET88B, MET88E, PHE248B, PHE248E, PHE51B, PHE51E, PHE63B, PHE63E, PRO50B, PRO50E, SER220B, SER220E, SER243E, SER247B, SER247E, SER58B, SER58E, THR225B, THR225E, THR53B, THR53E, THR61B, THR61E, TYR224B, TYR224E, TYR68B, TYR68E, TYR93B, TYR93E, VAL65B, VAL65E
• B-F: ALA233B, ALA233F, ALA258F, ARG231B, ARG231F, ARG235B, ARG235F, ASP260B, CYS234B, CYS234F, GLN232B, GLN232F, GLN257B, GLN257F, GLU208B, GLU208F, ILE201F, ILE230F, ILE236B, ILE236F, ILE256F, LEU204B, LEU204F, LEU206B, LEU207B, LYS229B, LYS229F, PRO209B, PRO228B, PRO228F, THR205B, THR205F
• C-D: ALA111C, ALA111D, ALA114C, ALA114D, ALA120D, ALA348C, ALA348D, ALA352C, ALA352D, ALA39C, ARG298C, ARG298D, ARG331C, ARG331D, ARG35C, ASP108C, ASP357C, GLN112C, GLN112D, 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, THR38D, THR4C, TYR119C, TYR119D, TYR336D, TYR354C, TYR358C, TYR45C, TYR45D, VAL330C, VAL330D, VAL335C, VAL335D, VAL344C, VAL344D
• C-F: ARG175F, GLU168F, GLU172F, HIS286C, LYS312C, PRO209F, 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, LYS167C, LYS167H, LYS229C, LYS229H, PRO209C, PRO209H, PRO228C, PRO228H, SER196C, SER196H, THR199C, THR199H, THR203C, THR203H, THR205C, THR205H, VAL197C, VAL197H, VAL219C, VAL219H
• G-I: ALA110G, ALA111G, ALA114G, ALA120G, ALA285I, ALA348G, ARG178I, ARG188I, ARG231I, ARG235I, ARG331G, ARG339G, ASN211I, ASP127G, ASP127I, ASP183I, ASP260I, CYS234I, CYS259I, CYS315I, GLN112G, GLN213I, GLN257I, GLN337G, GLN338G, GLU157I, GLU208I, GLU343G, GLU346G, GLY115G, GLY123G, GLY349G, HIS113G, HIS214I, HIS286I, HIS42G, ILE129G, ILE129I, ILE158I, ILE185I, ILE212I, ILE236I, ILE341G, LEU116G, LEU122G, LEU187I, LEU207I, LYS125G, LYS126G, LYS126I, LYS128G, LYS128I, LYS312G, LYS312I, MET287I, PHE121G, PRO117G, PRO209I, PRO237I, PRO288I, SER184I, THR186I, THR313I, THR347G, TYR119G, TYR210I, TYR316I, VAL335G