1RDF

g50p mutant of phosphonoacetaldehyde hydrolase in complex with substrate analogue vinyl sulfonate

• Total interactions analyzed: 15
• Total true interactions: 6
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 72
  • Norm. En. per Res.: -3.9409
• Hub Node: B(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	0.0	6.5543	-38.5911	-32.0368	37	5	0	2344	0	13	13
B-C	-34.1985	-39.7484	-209.798	-283.7448	72	22	6	8462	2	32	41
B-D	-9.6964	0.0	-205.869	-215.5654	76	10	2	7770	0	4	6
B-E	0.0	0.0	-18.7418	-18.7418	23	0	0	1145	0	9	9
C-D	0.0	0.0	-3.9501	-3.9501	11	0	1	250	0	4	1
E-F	0.0	0.0	-4.6945	-4.6945	11	3	1	327	0	4	1

Interface residues

• A-C: ALA113C, ALA137C, ALA140C, ALA141C, ALA67A, ARG116C, ARG65A, ARG72A, ARG75A, ASN71A, ASP148C, GLN143C, GLN76A, GLU117C, GLU139C, GLU62A, GLU69A, GLY144C, ILE112C, ILE122C, ILE66A, LEU142C, LEU77A, LYS109C, LYS138C, LYS146C, LYS47A, MET63A, PHE74A, PRO104C, PRO147C, PRO64A, PRO78A, SER68A, TRP70A, TYR145C, VAL73A
• B-C: ALA242B, ALA242C, ARG195B, ARG195C, ARG227B, ARG227C, ARG234B, ARG234C, ARG236B, ARG236C, ASN235B, ASN235C, ASN240B, ASN240C, GLN250B, GLN262B, GLN262C, GLU231B, GLU231C, GLU239B, GLU239C, GLU247B, GLU247C, GLU251B, GLU251C, GLU253C, GLU257B, GLU257C, GLU260B, GLU260C, GLU263B, GLU263C, GLY241B, GLY241C, HIS243B, HIS243C, HIS258B, HIS258C, ILE246C, ILE259B, ILE259C, ILE265B, ILE265C, ILE266B, ILE266C, LEU264B, LEU264C, LYS261B, LYS261C, MET191B, MET199C, MET256C, PHE237B, PHE237C, PHE244B, PHE244C, SER254B, SER254C, SER267B, SER267C, THR201B, THR201C, THR245B, THR245C, THR248B, TRP200B, TRP200C, VAL202C, VAL238B, VAL238C, VAL255B, VAL255C
• B-D: ALA158B, ALA158D, ALA170B, ALA170D, ALA197B, ALA197D, ARG160B, ARG195B, ARG195D, ASN169B, ASN169D, ASN179B, ASN179D, ASN196B, ASN196D, ASP155B, ASP155D, CYS166B, CYS166D, GLU172B, GLU172D, GLU193D, GLY159B, GLY174B, GLY174D, GLY194D, GLY198B, GLY198D, HIS180B, ILE265B, ILE265D, ILE266B, ILE266D, LEU173B, LEU173D, LEU264D, LYS168B, LYS168D, LYS192B, LYS192D, LYS5B, MET165B, MET165D, MET171B, MET171D, MET178B, MET178D, MET181B, MET181D, MET199B, MET199D, PRO153D, PRO157B, PRO157D, PRO161B, PRO161D, PRO163B, PRO163D, PRO177B, PRO177D, SER267B, SER267D, TRP164B, TRP164D, TRP200D, TYR162B, TYR162D, TYR167B, TYR167D, TYR176B, TYR176D, VAL151D, VAL156B, VAL156D, VAL175B, VAL175D
• B-E: ALA113B, ALA140B, ALA141B, ALA67E, ARG75E, ASN71E, GLN143B, GLN76E, GLU110B, GLU139B, GLU62E, GLU80E, GLY144B, LEU142B, LEU77E, LYS109B, PRO104B, PRO64E, PRO78E, SER68E, THR79E, TRP70E, TYR145B
• C-D: GLU263C, GLU263D, ILE265C, ILE265D, ILE266C, ILE266D, LEU264C, LEU264D, LYS5C, SER267C, SER267D
• E-F: GLU263E, GLU263F, ILE265E, ILE265F, ILE266E, ILE266F, LEU264E, LEU264F, LYS5E, SER267E, SER267F