3ITB

crystal structure of penicillin-binding protein 6 (pbp6) from e. coli in complex with a substrate fragment

• Total interactions analyzed: 10
• Total true interactions: 7
• Strongest Interaction:
  • Chains: C-L
  • Int. Res.: 26
  • Norm. En. per Res.: -2.0439
• 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	-17.0587	4.2994	-140.708	-153.4673	91	3	0	6470	3	23	33
A-C	0.0	0.0	-0.6058	-0.6058	4	0	0	87	0	4	0
B-C	-12.0315	22.6939	-42.8653	-32.2029	47	10	0	2566	0	16	13
B-D	0.0	10.5452	-10.1486	0.3966	25	0	0	590	0	14	19
C-D	-25.851	-10.7417	-155.771	-192.3636	98	5	1	7165	3	28	36
C-L	-13.996	-0.1126	-39.0333	-53.1419	26	1	1	1628	0	4	5
D-L	-7.272	0.0	-20.0921	-27.3641	16	0	0	615	0	0	3

Interface residues

• A-B: ALA214A, 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, GLY217B, GLY75B, 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, PRO89B, 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, ASP150A, GLY215A, LYS335C
• B-C: ALA238C, ALA8C, ALA96B, ARG242C, ARG244C, ARG257C, ASN187B, ASN246C, ASP12C, ASP57B, ASP63B, ASP91B, ASP97B, GLN92B, GLU247C, GLU7C, GLY90B, ILE243C, ILE59B, LEU54B, LEU61B, LEU87B, LEU98B, LYS100B, LYS188B, LYS250C, LYS60B, LYS88B, MET64B, PHE184B, PHE186B, PHE258C, PHE86B, PRO9C, SER10C, SER94B, THR185B, THR240C, THR253C, THR62B, THR66B, TRP254C, VAL11C, VAL65B, VAL6C, VAL93B, VAL95B
• B-D: ALA56B, ASN204D, ASN347D, ASP268D, ASP280B, ASP57B, ASP63B, GLU174D, GLU346D, GLU349B, GLU350B, GLY351B, GLY352B, LEU198D, LEU203D, LYS182D, LYS320D, LYS321B, LYS321D, LYS58B, LYS60B, MET345D, SER200D, SER201D, TRP199D
• C-D: ALA214C, ALA214D, ALA216D, ALA238C, ALA238D, ALA71C, ALA73C, ALA73D, ALA78C, ALA78D, ARG190C, ARG190D, ARG194C, ARG194D, ARG196C, ARG196D, ARG242C, ARG242D, ARG244C, ARG244D, ARG80C, ARG80D, ASN187C, ASN193C, ASN246D, ASN76C, ASP109C, ASP109D, ASP12D, ASP241C, ASP241D, ASP91C, GLN105D, GLN191C, GLN191D, GLU183C, GLU183D, GLY215C, GLY215D, GLY217C, GLY217D, GLY75C, GLY75D, GLY81C, GLY81D, ILE189C, ILE189D, ILE243C, ILE243D, LEU149C, LEU79C, LEU79D, LEU87C, LEU87D, LYS182C, LYS182D, LYS188C, LYS188D, LYS239C, LYS239D, LYS88C, LYS88D, MET85C, MET85D, PHE184C, PHE186C, PHE245C, PHE245D, PHE86C, PHE86D, PRO192C, PRO192D, PRO77C, PRO77D, PRO89C, SER201D, SER82C, SER82D, SER83C, SER83D, THR185C, THR212C, THR212D, THR213C, THR213D, THR240C, THR240D, THR74C, THR74D, TRP199C, TRP199D, TRP72C, TRP72D, TYR218C, TYR218D, VAL67C, VAL84C, VAL84D
• C-L: ALA214C, ALA39C, ALA502L, ALA78C, ARG194C, ARG80C, ASN108C, ASP150C, GLN105C, GLY148C, GLY211C, GLY81C, HIS147C, LEU149C, LEU79C, LYS43C, LYS504L, PHE86C, PRO77C, SER106C, SER40C, SER82C, SER83C, THR212C, THR213C, VAL84C
• D-L: ALA502L, ARG194D, ARG80D, ASN108D, ASN187D, GLN105D, GLN191D, GLY107D, GLY81D, ILE189D, LEU79D, LYS504L, PHE86D, SER82D, SER83D, VAL84D