3LCE

crystal structure of oxa-10 beta-lactamase covalently bound to cyclobutanone beta-lactam mimic

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 126
  • Norm. En. per Res.: -4.3741
• Hub Node: A(2)

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-C	-60.5496	-169.3196	-294.166	-524.0352	125	9	7	12655	12	61	58
A-D	-21.8381	14.024	-115.473	-123.2871	76	4	0	5512	0	29	31
B-D	-58.2325	-219.578	-273.322	-551.1326	126	17	7	13150	16	62	56
C-D	0.0	0.0	-0.0028	-0.0028	2	0	0	2	0	4	0

Interface residues

• A-C: ALA111A, ALA111C, ALA191A, ALA191C, ALA196A, ALA196C, ALA197A, ALA197C, ARG104A, ARG104C, ARG109A, ARG109C, ASN176A, ASN176C, ASN184A, ASN184C, ASN85A, ASN85C, ASP105A, ASP105C, GLN101A, GLN101C, GLN113A, GLN113C, GLN185A, GLN185C, GLN88A, GLN88C, GLU171A, GLU171C, GLU183A, GLU183C, GLU190A, GLU190C, GLU195A, GLU195C, GLU199A, GLU199C, GLU227A, GLU227C, GLU229A, GLU229C, GLU231A, GLU231C, GLU86A, GLU86C, GLY110A, GLY110C, HIS203A, HIS203C, HIS87A, HIS87C, ILE112A, ILE112C, ILE187A, ILE187C, LEU106A, LEU106C, LEU108A, LEU108C, LEU173A, LEU173C, LEU175A, LEU175C, LEU186A, LEU186C, LEU192A, LEU192C, LEU201A, LEU201C, LEU78A, LEU78C, LYS177A, LYS177C, LYS182A, LYS182C, LYS189A, LYS189C, LYS228A, LYS228C, LYS251A, LYS251C, LYS84A, LYS84C, LYS91A, LYS91C, PHE234A, PHE234C, PHE90A, PHE90C, PRO198A, PRO198C, SER115A, SER115C, SER172A, SER172C, SER181A, SER181C, THR107A, THR107C, THR194A, THR194C, THR230A, THR230C, TRP102A, TRP225A, TRP225C, TRP92A, TRP92C, TYR174A, TYR174C, TYR200A, TYR200C, VAL114A, VAL114C, VAL188A, VAL188C, VAL193A, VAL193C, VAL202A, VAL202C, VAL232A, VAL232C, VAL89A, VAL89C
• A-D: ALA116D, ALA124A, ALA220D, ALA66D, ALA98A, ALA98D, ARG104A, ARG125A, ARG250D, ARG97A, ARG97D, ASN216D, ASN243D, ASP105A, ASP151A, ASP242D, ASP93A, GLN121A, GLN121D, GLN122A, GLN88A, GLU103A, GLU126A, GLU156A, GLU156D, GLU214D, GLU244D, GLY128A, GLY148A, GLY149A, GLY157D, GLY207D, GLY210D, GLY212D, GLY218D, GLY94A, ILE123A, ILE150A, ILE241D, LEU155A, LEU155D, LEU247D, LEU64D, LYS100D, LYS152A, LYS152D, LYS205D, LYS246D, LYS91A, LYS95A, MET99D, PHE208D, PHE90A, PRO118A, PRO118D, PRO217D, PRO96A, PRO96D, SER115D, SER209D, SER215D, SER245D, SER67D, THR206D, THR213D, THR68D, TRP102D, TRP154D, TRP92A, VAL114D, VAL117A, VAL117D, VAL119A, VAL127A, VAL211D, VAL219D
• B-D: ALA111B, ALA111D, ALA191B, ALA191D, ALA196B, ALA196D, ALA197B, ALA197D, ARG104B, ARG104D, ARG109B, ARG109D, ASN176B, ASN176D, ASN184B, ASN184D, ASN85B, ASN85D, ASP105B, ASP105D, GLN101B, GLN101D, GLN113B, GLN113D, GLN185B, GLN185D, GLN88B, GLN88D, GLU171B, GLU171D, GLU183B, GLU183D, GLU190B, GLU190D, GLU195B, GLU195D, GLU199B, GLU199D, GLU227B, GLU227D, GLU229B, GLU229D, GLU231B, GLU231D, GLU86B, GLU86D, GLY110B, GLY110D, HIS203B, HIS203D, HIS87B, HIS87D, ILE112B, ILE112D, ILE187B, ILE187D, LEU106B, LEU106D, LEU108B, LEU108D, LEU173B, LEU173D, LEU175B, LEU175D, LEU186B, LEU186D, LEU192B, LEU192D, LEU201B, LEU201D, LEU78B, LEU78D, LYS177B, LYS177D, LYS182B, LYS182D, LYS189B, LYS189D, LYS228B, LYS228D, LYS251B, LYS251D, LYS84B, LYS84D, LYS91B, LYS91D, PHE234B, PHE234D, PHE90B, PHE90D, PRO198B, PRO198D, SER115B, SER115D, SER172B, SER172D, SER181B, SER181D, THR107B, THR107D, THR194B, THR194D, THR230B, THR230D, TRP102B, TRP102D, TRP225B, TRP225D, TRP92B, TRP92D, TYR174B, TYR174D, TYR200B, TYR200D, VAL114B, VAL114D, VAL188B, VAL188D, VAL193B, VAL193D, VAL202B, VAL202D, VAL232B, VAL232D, VAL89B, VAL89D
• C-D: GLU229C, PRO96D