3RIT

crystal structure of dipeptide epimerase from methylococcus capsulatus complexed with mg and dipeptide l-arg-d-lys

• Total interactions analyzed: 10
• Total true interactions: 8
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 43
  • Norm. En. per Res.: -2.7218
• 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	-16.7544	-52.1219	-36.1414	-105.0176	54	6	0	1709	3	14	12
A-C	-33.2491	-19.3117	-265.727	-318.2878	132	8	4	11688	8	31	37
A-D	0.0	0.0	-0.0236	-0.0236	2	0	0	6	0	2	1
B-C	-2.954	15.356	-32.4319	-20.0298	36	2	1	1750	0	11	22
B-D	0.0	-8.3587	-1.3264	-9.6851	7	0	0	89	0	7	4
C-D	-25.9128	-22.3695	-68.7554	-117.0378	43	4	0	2260	2	24	23
C-E	0.0	0.0	-0.0238	-0.0238	2	0	0	6	0	2	1
D-E	-19.2013	-22.1394	-273.537	-314.8776	131	8	4	11778	7	32	37

Interface residues

• A-B: ALA229A, ALA229B, ALA248A, ALA248B, ALA250A, ALA250B, ALA252A, ALA252B, ALA255A, ALA255B, ALA95A, ALA95B, ARG197A, ARG197B, ARG223A, ARG223B, ARG228A, ARG228B, ARG52A, ARG52B, ASP225A, ASP225B, ASP249A, ASP249B, GLY222A, GLY222B, GLY246A, GLY246B, GLY56A, GLY56B, HIS53A, HIS53B, LEU244A, LEU244B, LEU245A, LEU245B, LEU253A, LEU253B, PHE23A, PHE23B, PHE251A, PHE251B, PRO220A, PRO220B, PRO247A, PRO247B, SER243A, SER243B, THR224A, THR224B, THR58A, THR58B, TRP226A, TRP226B
• A-C: ALA112A, ALA112C, ALA126A, ALA126C, ALA248A, ALA248C, ALA250A, ALA250C, ALA252A, ALA252C, ALA254A, ALA254C, ALA255A, ALA255C, ALA258A, ALA258C, ALA274A, ALA274C, ALA280A, ALA280C, ALA283A, ALA283C, ALA286A, ALA286C, ALA311A, ALA311C, ALA314A, ALA314C, ARG125A, ARG125C, ARG228A, ARG228C, ARG277A, ARG277C, ARG278A, ARG278C, ARG77A, ARG77C, ARG80A, ARG80C, ARG84A, ARG84C, ARG87A, ARG87C, ASP128A, ASP128C, ASP249A, ASP249C, ASP78A, ASP78C, CYS114A, CYS114C, CYS312A, CYS312C, CYS86A, CYS86C, GLN113A, GLN113C, GLU121A, GLU121C, GLU284A, GLU284C, GLU88A, GLU88C, GLU91A, GLY116A, GLY116C, GLY124A, GLY124C, GLY246A, GLY246C, GLY287A, HIS127A, HIS127C, ILE122A, ILE122C, ILE279A, ILE279C, ILE282A, ILE282C, ILE288A, ILE288C, ILE79A, ILE79C, LEU115A, LEU115C, LEU117A, LEU117C, LEU119A, LEU119C, LEU123A, LEU123C, LEU253A, LEU253C, LEU82A, LEU82C, LEU85A, LEU85C, LYS2A, LYS2C, MET1A, MET1C, PHE251A, PHE251C, PHE263A, PHE263C, PRO118A, PRO118C, PRO247A, PRO247C, PRO256A, PRO256C, PRO257A, PRO257C, PRO275A, PRO275C, PRO313A, PRO313C, PRO348A, PRO348C, PRO83A, PRO83C, THR281A, THR281C, THR285A, THR285C, THR81A, THR81C, VAL111A, VAL111C, VAL120A, VAL120C
• A-D: GLU332D, LYS2A
• B-C: ALA229B, ALA233B, ALA233C, ALA254C, ALA258C, ALA283C, ALA286C, ALA314C, ARG197B, ARG223B, ARG228B, ARG235B, ARG235C, ARG236C, ARG316C, ASP198B, ASP225B, ASP289C, GLU284C, GLY287C, ILE234B, ILE234C, ILE282C, ILE288C, LEU201B, LEU227B, LEU230B, LYS232B, LYS232C, PRO231B, PRO231C, PRO256C, PRO257B, PRO257C, THR285C, TRP226B
• B-D: ALA153D, ARG149D, ARG176B, ARG176D, ARG184D, GLU168B, GLU172B
• C-D: ARG125C, ARG125D, ARG157C, ARG157D, ARG341C, ARG341D, ARG343C, ARG343D, ARG347C, ARG347D, ASP128C, ASP128D, ASP339C, ASP339D, GLU338C, GLU338D, GLU346C, GLU346D, GLY333C, GLY333D, GLY334C, GLY334D, GLY351D, HIS127C, HIS127D, ILE336C, ILE336D, LEU130C, LEU130D, LEU310C, LEU337C, LEU337D, LEU342C, LEU342D, PRO118C, PRO131C, PRO131D, SER129C, SER129D, THR345C, THR345D, VAL344C, VAL344D
• C-E: GLU332C, LYS2E
• D-E: ALA112D, ALA112E, ALA126D, ALA126E, ALA248D, ALA248E, ALA250D, ALA250E, ALA252D, ALA252E, ALA254D, ALA254E, ALA255D, ALA255E, ALA258D, ALA258E, ALA274D, ALA274E, ALA280D, ALA280E, ALA283D, ALA283E, ALA286D, ALA286E, ALA311D, ALA311E, ALA314D, ALA314E, ARG125D, ARG125E, ARG228D, ARG228E, ARG277D, ARG277E, ARG278D, ARG278E, ARG77D, ARG77E, ARG80D, ARG80E, ARG84D, ARG84E, ARG87D, ARG87E, ASP128D, ASP128E, ASP249D, ASP249E, ASP78D, ASP78E, CYS114D, CYS114E, CYS312D, CYS312E, CYS86D, CYS86E, GLN113D, GLN113E, GLU121D, GLU121E, GLU284D, GLU284E, GLU88D, GLU88E, GLU91E, GLY116D, GLY116E, GLY124D, GLY124E, GLY246D, GLY246E, HIS127D, HIS127E, ILE122D, ILE122E, ILE279D, ILE279E, ILE282D, ILE282E, ILE288D, ILE288E, ILE79D, ILE79E, LEU115D, LEU115E, LEU117D, LEU117E, LEU119D, LEU119E, LEU123D, LEU123E, LEU253D, LEU253E, LEU82D, LEU82E, LEU85D, LEU85E, LYS2D, LYS2E, MET1D, MET1E, PHE251D, PHE251E, PHE263D, PHE263E, PRO118D, PRO118E, PRO247D, PRO247E, PRO256D, PRO256E, PRO257D, PRO257E, PRO275D, PRO275E, PRO313D, PRO313E, PRO348D, PRO348E, PRO83D, PRO83E, THR281D, THR281E, THR285D, THR285E, THR81D, THR81E, VAL111D, VAL111E, VAL120D, VAL120E