1XS2

structural basis for catalytic racemization and substrate specificity of an n-acylamino acid racemase homologue from deinococcus radiodurans

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 120
  • Norm. En. per Res.: -3.8677
• 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	-22.646	-9.6486	-176.739	-209.0335	99	5	1	7892	1	52	54
A-C	-67.2208	-115.0451	-281.854	-464.1199	120	9	1	11297	11	60	56
B-D	-52.0728	-76.7619	-278.318	-407.1527	118	11	1	11190	12	59	56

Interface residues

• A-B: ALA147A, ALA147B, ALA151A, ALA151B, ALA326A, ALA326B, ALA341A, ALA341B, ARG157A, ARG157B, ARG158A, ARG158B, ARG165A, ARG328A, ARG328B, ARG332A, ARG332B, ASP148A, ASP148B, ASP154A, ASP154B, ASP333A, ASP333B, ASP343A, ASP343B, ASP359A, ASP359B, GLN146A, GLN146B, GLN150A, GLN150B, GLN162A, GLN162B, GLN336A, GLN336B, GLN350B, GLU149A, GLU149B, GLU161A, GLU161B, GLU331A, GLU331B, GLU337A, GLU337B, GLU340A, GLU340B, GLU361A, GLU361B, GLY163A, GLY163B, GLY344A, GLY344B, HIS159A, HIS159B, ILE335A, ILE335B, LEU155A, LEU155B, LEU334B, LEU339A, LEU339B, LEU345A, LEU345B, LYS23A, LYS23B, MET346A, MET346B, PHE187A, PHE187B, PHE362A, PHE362B, PRO338A, PRO338B, PRO347A, PRO347B, PRO349A, PRO349B, SER325A, SER325B, SER327A, SER327B, THR152A, THR152B, THR365A, THR365B, TRP330A, TRP330B, TYR164A, TYR164B, TYR329A, TYR329B, VAL153A, VAL153B, VAL156A, VAL156B, VAL160A, VAL160B, VAL342A, VAL342B
• A-C: ALA106A, ALA106C, ALA199A, ALA199C, ALA224A, ALA224C, ALA232A, ALA232C, ALA249A, ALA249C, ALA257A, ALA257C, ALA259A, ALA259C, ALA58A, ALA58C, ALA68A, ALA68C, ALA70A, ALA70C, ALA81A, ALA81C, ARG101A, ARG101C, ARG104A, ARG104C, ARG107A, ARG107C, ARG236A, ARG255A, ARG255C, ARG59A, ARG59C, ARG63A, ARG63C, ARG75A, ARG75C, ASN103A, ASN103C, ASN197A, ASN197C, ASP226A, ASP226C, ASP227A, ASP227C, ASP230A, ASP230C, ASP245A, ASP245C, ASP253A, ASP253C, ASP72A, ASP72C, GLN221A, GLN221C, GLU233A, GLU233C, GLU246A, GLU246C, GLU57A, GLU57C, GLU64A, GLU64C, GLU65A, GLU65C, GLY102A, GLY102C, GLY69A, GLY69C, GLY76A, GLY76C, HIS231A, HIS231C, ILE67A, ILE67C, LEU202A, LEU202C, LEU223A, LEU223C, LEU228A, LEU228C, LEU260A, LEU260C, LEU71A, LEU71C, LEU73A, LEU73C, LYS256A, LYS256C, LYS269A, MET298C, MET61A, MET61C, PHE78A, PHE78C, PRO60A, PRO60C, PRO80A, PRO80C, SER198A, SER198C, SER247A, SER250A, SER250C, SER252A, SER252C, SER99A, SER99C, THR66A, THR66C, THR77A, THR77C, TRP225A, TRP225C, TYR100A, TYR100C, TYR62A, TYR62C, VAL229A, VAL229C
• B-D: ALA106B, ALA106D, ALA199B, ALA199D, ALA224B, ALA224D, ALA232D, ALA249B, ALA249D, ALA257B, ALA257D, ALA259B, ALA259D, ALA58B, ALA58D, ALA68B, ALA68D, ALA70B, ALA70D, ALA81B, ARG101B, ARG101D, ARG104B, ARG104D, ARG107B, ARG107D, ARG255B, ARG255D, ARG272B, ARG59B, ARG59D, ARG63B, ARG63D, ARG75B, ARG75D, ASN103B, ASN103D, ASN197B, ASN197D, ASP226B, ASP226D, ASP227B, ASP227D, ASP230B, ASP230D, ASP245B, ASP245D, ASP253B, ASP253D, ASP72B, ASP72D, GLN221B, GLN221D, GLU233B, GLU233D, GLU246B, GLU246D, GLU57B, GLU57D, GLU64B, GLU64D, GLU65B, GLU65D, GLY102B, GLY102D, GLY69B, GLY69D, GLY76B, GLY76D, HIS231B, HIS231D, ILE67B, ILE67D, LEU202B, LEU202D, LEU223B, LEU223D, LEU228B, LEU228D, LEU260B, LEU260D, LEU71B, LEU71D, LEU73B, LEU73D, LYS256B, LYS256D, LYS269B, LYS269D, MET298B, MET61B, MET61D, PHE78B, PHE78D, PRO60B, PRO60D, PRO80B, PRO80D, SER198B, SER198D, SER250B, SER250D, SER252B, SER252D, SER99B, SER99D, THR66B, THR66D, THR77B, THR77D, TRP225B, TRP225D, TYR100B, TYR100D, TYR62B, TYR62D, VAL229B, VAL229D