3ITA

crystal structure of penicillin-binding protein 6 (pbp6) from e. coli in acyl-enzyme complex with ampicillin

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 89
  • Norm. En. per Res.: -1.7288
• 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-B	-18.4378	14.0211	-149.444	-153.8607	89	8	0	6598	2	25	37
A-C	0.0	0.0	-0.7472	-0.7472	7	0	0	102	0	4	0
B-C	0.0	-0.0011	-44.7635	-44.7646	44	3	0	2355	0	16	14
B-D	0.0	14.8629	-12.5819	2.281	24	1	0	611	0	10	15
C-D	0.0	-8.2102	-29.8953	-38.1055	46	4	0	2190	0	17	26

Interface residues

• A-B: ALA214B, ALA216B, ALA73A, ALA73B, ALA78B, ARG190A, ARG190B, ARG194A, ARG194B, ARG196A, ARG196B, ARG242A, ARG242B, ARG244A, ARG244B, ARG80A, ARG80B, ASN108B, ASN187A, ASN187B, ASN193A, ASN193B, ASN195B, ASN246A, ASP150B, ASP241A, ASP241B, GLN105A, GLN105B, GLN191A, GLN191B, GLU183A, GLU183B, GLY211B, GLY215A, GLY215B, GLY217A, GLY217B, GLY81A, GLY81B, ILE189A, ILE189B, ILE243A, LEU149B, LEU198A, LEU79B, LEU87A, LYS182A, LYS182B, LYS188A, LYS188B, LYS239A, LYS88A, LYS88B, MET85A, PHE184A, PHE186A, PHE245A, PHE245B, PHE86A, PHE86B, PRO192A, PRO192B, PRO77B, SER200A, SER201A, SER201B, SER82A, SER82B, SER83A, SER83B, THR185A, THR185B, THR210B, THR212A, THR212B, THR213B, THR240A, THR240B, THR74A, THR74B, TRP199A, TRP199B, TRP72A, TRP72B, TYR218A, TYR218B, VAL84A, VAL84B
• A-C: ALA214A, ALA216A, ASN31C, GLU29C, GLY215A, LYS239A, LYS335C
• B-C: ALA8C, ALA96B, ARG242C, ARG244C, ARG257C, ASN187B, ASN246C, ASP12C, ASP57B, ASP63B, ASP91B, ASP97B, GLN92B, GLU247C, GLU7C, GLY90B, ILE189B, ILE243C, LEU54B, LEU61B, LEU87B, LYS100B, LYS188B, LYS250C, LYS60B, LYS88B, MET64B, PHE184B, PHE186B, PHE258C, PHE86B, PRO9C, SER10C, SER94B, THR185B, THR240C, THR253C, THR62B, THR66B, TRP254C, VAL11C, VAL6C, VAL93B, VAL95B
• B-D: ASN202D, ASN204D, ASN347D, ASP268D, ASP280B, ASP57B, ASP63B, GLU290D, GLU346D, GLU349B, GLU350B, GLY351B, GLY352B, ILE59B, LEU198D, LEU203D, LYS182D, LYS321D, LYS58B, LYS60B, MET345D, SER200D, SER201D, TRP199D
• C-D: ALA214D, ALA238C, ARG190D, ARG194C, ARG194D, ARG196C, ARG196D, ARG242C, ARG242D, ARG244C, ARG244D, ASN187C, ASN193C, ASN246D, ASP241C, ASP241D, GLN105C, GLN191C, GLN191D, GLU183C, GLU183D, GLY215D, GLY217C, ILE189D, ILE243C, ILE243D, LEU149D, LYS182C, LYS182D, LYS239C, LYS239D, PHE184C, PHE245C, PHE86C, PRO192C, PRO192D, SER201D, THR185C, THR212C, THR212D, THR240C, THR240D, TRP199C, TRP199D, TYR218C, TYR218D