3JYI

structural and biochemical evidence that a tem-1 {beta}- lactamase asn170gly active site mutant acts via substrate- assisted catalysis

• Total interactions analyzed: 15
• Total true interactions: 9
• Strongest Interaction:
  • Chains: B-F
  • Int. Res.: 48
  • Norm. En. per Res.: -3.1052
• 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-C	-7.9722	-35.8466	-100.016	-143.8348	49	5	1	3955	4	10	13
A-D	0.0	0.0	-0.3479	-0.3479	12	0	0	113	0	11	5
A-E	0.0	0.0	-0.4205	-0.4205	11	0	0	118	0	11	6
B-D	0.0	0.0	-0.0692	-0.0692	10	0	0	40	0	10	5
B-F	-7.5067	-42.0304	-99.511	-149.048	48	6	1	4027	4	12	13
C-D	-9.6512	-30.1055	-28.2518	-68.0085	32	1	0	1386	2	18	14
C-E	0.0	14.2585	-0.6347	13.6238	5	0	0	49	0	2	2
C-F	0.0	-3.947	-0.2989	-4.2459	9	0	0	89	0	3	6
D-F	0.0	10.7742	-0.3127	10.4614	5	0	0	36	0	2	2

Interface residues

• A-C: ALA150C, ALA224A, ALA227A, ALA282A, ALA86C, ARG257A, ARG83C, ARG93C, ARG94C, ASP101C, ASP252A, ASP85C, GLN88C, GLN90C, GLU147C, GLU89C, GLY143C, GLY144C, GLY228A, GLY250A, GLY253A, GLY87C, HIS26A, HIS287A, HIS96C, ILE142C, ILE285A, ILE95C, LEU137C, LEU138C, LEU139C, LEU225A, LEU284A, LYS146C, LYS254A, LYS286A, PHE151C, PRO226A, PRO251A, SER223A, SER256A, SER283A, THR140C, THR141C, TRP229A, TRP288A, TYR97C, VAL119C, VAL84C
• A-D: ARG275D, GLN276D, GLN39D, GLU279D, GLU28A, GLU28D, HIS26A, HIS287A, LYS286D, LYS55A, PRO27A, TRP288A
• A-E: ARG275A, GLN276A, GLN39A, GLU279A, GLU28E, HIS26E, HIS287E, LYS286A, LYS55E, PRO27E, TRP288E
• B-D: ARG275B, GLN276B, GLN39B, GLU279B, GLU28D, HIS26D, LYS286B, LYS55D, PRO27D, TRP288D
• B-F: ALA150F, ALA224B, ALA227B, ALA282B, ALA86F, ARG257B, ARG83F, ARG93F, ARG94F, ASP101F, ASP252B, ASP85F, GLN88F, GLN90F, GLU147F, GLU89F, GLY143F, GLY144F, GLY228B, GLY250B, GLY253B, GLY281B, GLY87F, HIS26B, HIS287B, HIS96F, ILE142F, ILE285B, ILE95F, LEU137F, LEU138F, LEU139F, LEU225B, LEU284B, LYS254B, LYS286B, PRO226B, PRO251B, SER223B, SER256B, SER283B, THR140F, THR141F, TRP229B, TRP288B, TYR97F, VAL119F, VAL84F
• C-D: ALA202C, ALA268D, ALA36D, ALA42D, ARG120C, ARG61D, ARG93C, ARG94C, ASP115C, ASP209C, ASP35D, ASP38D, GLN205C, GLN206C, GLN267D, GLN39D, GLN90C, GLU121C, GLU37D, GLY41D, GLY92C, HIS96C, LEU201C, LEU40D, LEU91C, LYS34D, MET117C, PHE60D, SER203C, SER266D, THR118C, VAL119C
• C-E: ARG204C, GLU197C, GLU63E, LEU201C, PRO62E
• C-F: ASN154F, GLN99C, GLU110C, GLY156F, HIS153F, HIS158F, LEU113C, LYS111C, THR114C
• D-F: ARG204F, GLU197F, GLU63D, LEU201F, PRO62D