3DES

crystal structure of dipeptide epimerase from thermotoga maritima complexed with l-ala-l-phe dipeptide

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 130
  • Norm. En. per Res.: -3.3123
• 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	-58.1857	-15.2734	-357.142	-430.6012	130	13	2	13272	8	33	43
A-C	-17.8524	36.9436	-94.989	-75.8979	63	6	0	4226	1	34	36
A-D	0.0	-10.2966	-204.085	-214.3816	100	3	6	8163	1	58	52
B-C	0.0	-10.3595	-202.393	-212.7525	100	2	6	8150	2	56	52
B-D	-38.5515	32.5535	-105.994	-111.992	65	4	0	4238	1	34	36

Interface residues

• A-B: ALA274A, ALA274B, ALA276A, ALA276B, ALA281A, ALA281B, ALA83A, ALA83B, ARG126A, ARG126B, ARG252A, ARG252B, ARG3A, ARG80A, ARG80B, ARG84A, ARG84B, ARG91A, ASN81A, ASN81B, ASP127A, ASP127B, ASP249A, ASP249B, ASP273A, ASP273B, ASP78A, ASP78B, ASP90A, ASP90B, CYS119A, CYS119B, GLN117A, GLN117B, GLU113A, GLU113B, GLU128A, GLU128B, GLU256A, GLU256B, GLU257A, GLU257B, GLU279A, GLU279B, GLU282A, GLU282B, GLU87A, GLU87B, GLY115A, GLY115B, GLY123A, GLY123B, GLY124A, GLY124B, GLY285A, GLY285B, GLY309A, GLY309B, GLY311A, GLY311B, ILE271B, ILE277A, ILE277B, ILE280A, ILE280B, ILE85A, ILE85B, ILE88A, ILE88B, LEU107A, LEU107B, LEU110A, LEU110B, LEU114A, LEU114B, LEU121A, LEU121B, LEU122A, LEU122B, LEU253A, LEU275A, LEU275B, LEU286A, LEU286B, LEU308A, LEU308B, LYS125A, LYS125B, LYS247A, LYS247B, LYS255A, LYS255B, LYS343A, LYS343B, MET251A, MET251B, PHE248A, PHE248B, PHE86A, PHE86B, SER111A, SER111B, SER272A, SER272B, SER283A, SER283B, SER284A, SER284B, THR116A, THR116B, THR246A, THR246B, THR310A, THR310B, TYR120A, TYR120B, TYR82A, TYR82B, VAL118A, VAL118B, VAL250A, VAL250B, VAL254A, VAL254B, VAL278A, VAL278B, VAL342A, VAL342B, VAL79A, VAL79B
• A-C: ALA202A, ALA204C, ALA213A, ALA281A, ARG181A, ARG203A, ARG203C, ARG220C, ARG231A, ASP211A, ASP223C, ASP260A, GLN195C, GLN207A, GLN207C, GLU197C, GLU200C, GLU222C, GLU225C, GLU256A, GLU257A, GLU282A, GLU314A, GLY209A, GLY226C, GLY285A, HIS233A, HIS233C, ILE212A, ILE224C, LEU166C, LEU227A, LEU286A, LYS167C, LYS184A, LYS196C, LYS228A, LYS228C, LYS255A, LYS287A, PHE229A, PHE229C, PHE232A, PHE232C, PHE236A, PHE315A, PRO235A, PRO237A, SER234A, SER283A, SER284A, THR194C, TYR193C, TYR206A, TYR215A, TYR261A, VAL199C, VAL214A, VAL219C, VAL230A, VAL238A, VAL254A, VAL259A
• A-D: ALA62A, ALA62D, ALA65A, ALA65D, ALA69A, ALA69D, ARG220A, ARG220D, ARG221A, ARG221D, ARG245A, ARG245D, ARG252A, ARG252D, ARG54A, ARG54D, ARG59A, ARG59D, ARG91A, ARG91D, ASN56A, ASN56D, ASN68A, ASN68D, ASP223A, ASP223D, ASP249A, ASP249D, ASP90A, ASP90D, GLU222A, GLU222D, GLU225A, GLU225D, GLU256A, GLU256D, GLU58A, GLU58D, GLU61A, GLU61D, GLU67A, GLU67D, GLU72A, GLU72D, GLU87A, GLU87D, GLY57A, GLY57D, GLY94A, GLY94D, ILE224A, ILE224D, ILE66A, ILE66D, ILE88A, ILE88D, LEU253A, LEU253D, LEU63A, LEU63D, LEU64A, LEU64D, LEU92A, LEU92D, LEU98A, LEU98D, LYS247A, LYS247D, LYS255A, LYS255D, MET191A, MET191D, MET251A, MET251D, MET73A, MET73D, PHE248A, PHE248D, PHE53A, PHE53D, PHE93A, PHE93D, PHE95A, PHE95D, PRO96A, PRO96D, SER243A, SER243D, SER52A, SER52D, THR246A, THR246D, THR89A, THR89D, VAL55A, VAL55D, VAL60A, VAL60D, VAL70A, VAL70D
• B-C: ALA62B, ALA62C, ALA65B, ALA65C, ALA69B, ALA69C, ARG220B, ARG220C, ARG221B, ARG221C, ARG245B, ARG245C, ARG252B, ARG252C, ARG31C, ARG54B, ARG54C, ARG59B, ARG59C, ARG91B, ARG91C, ASN56B, ASN56C, ASN68B, ASN68C, ASP223B, ASP223C, ASP249B, ASP249C, ASP90B, ASP90C, GLU222B, GLU222C, GLU225B, GLU225C, GLU256B, GLU256C, GLU58B, GLU58C, GLU61B, GLU61C, GLU67B, GLU67C, GLU72B, GLU72C, GLU87B, GLU87C, GLY57B, GLY57C, GLY94B, GLY94C, ILE224B, ILE224C, ILE66B, ILE66C, ILE88B, ILE88C, LEU253B, LEU253C, LEU63B, LEU63C, LEU64B, LEU64C, LEU92B, LEU92C, LEU98B, LEU98C, LYS247B, LYS247C, LYS255B, LYS255C, MET191B, MET251B, MET251C, MET73B, MET73C, PHE248B, PHE248C, PHE53B, PHE53C, PHE93B, PHE93C, PHE95B, PHE95C, PRO96B, PRO96C, SER243B, SER243C, SER52B, SER52C, THR246B, THR246C, THR89B, THR89C, VAL55B, VAL55C, VAL60B, VAL60C, VAL70B, VAL70C
• B-D: ALA202B, ALA204D, ALA213B, ALA239B, ALA258B, ALA281B, ARG181B, ARG203B, ARG203D, ARG220D, ARG231B, ASP211B, ASP223D, ASP260B, GLN195D, GLN207B, GLN207D, GLU197D, GLU200D, GLU222D, GLU225D, GLU256B, GLU256D, GLU257B, GLU282B, GLU314B, GLY226D, GLY285B, HIS233B, HIS233D, ILE212B, ILE224D, LEU166D, LEU227B, LEU286B, LYS167D, LYS184B, LYS196D, LYS228B, LYS228D, LYS255B, LYS287B, PHE229B, PHE229D, PHE232B, PHE232D, PHE236B, PHE315B, PRO235B, PRO237B, SER234B, SER283B, SER284B, THR194D, TYR193D, TYR206B, TYR215B, TYR261B, VAL199D, VAL219D, VAL230B, VAL230D, VAL238B, VAL254B, VAL259B