2PL9

crystal structure of chey-mg(2+)-bef(3)(-) in complex with chez(c19) peptide solved from a p2(1)2(1)2 crystal

• Total interactions analyzed: 15
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 55
  • Norm. En. per Res.: -3.1586
• 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-B	-7.3739	-7.991	-62.4337	-77.7985	46	4	3	3355	0	12	14
A-C	-9.9581	7.1414	-53.2504	-56.0671	53	2	4	2742	0	5	4
A-D	-48.8782	-5.3509	-119.496	-173.7251	55	16	14	5981	2	15	5
B-C	0.0	3.86	-16.7948	-12.9348	21	1	0	806	0	12	15
B-E	-30.4913	-9.8147	-97.6367	-137.9426	53	10	10	5143	3	16	5
C-F	-12.8806	3.8745	-99.1159	-108.1221	51	5	11	4896	0	16	6

Interface residues

• A-B: ALA113B, ALA114B, ALA48A, ALA74A, ARG19B, ASN23B, ASN44A, ASN62A, ASP38A, ASP41A, ASP64A, ASP75A, GLN47A, GLU117B, GLU27B, GLU37A, GLU67A, GLY39A, ILE20B, ILE72A, LEU116B, LEU24B, LEU25B, LEU28B, LEU43A, LEU68A, LYS109B, LYS26B, LYS45A, LYS70A, MET17B, MET60A, MET63A, MET78A, PHE111B, PHE14B, PRO110B, PRO61A, SER76A, THR112B, THR115B, THR16B, THR71A, VAL108B, VAL21B, VAL40A
• A-C: ALA2C, ALA48A, ALA48C, ALA74A, ALA74C, ALA77A, ALA77C, ALA80A, ALA80C, ARG73A, ASP3C, ASP75A, ASP75C, GLN47A, GLN47C, GLU5C, GLY128A, GLY128C, GLY49A, GLY49C, GLY50A, GLY50C, GLY52A, GLY52C, ILE123A, ILE123C, ILE54C, LEU127A, LEU127C, LEU46A, LEU46C, LEU6A, LEU6C, LEU81A, LEU81C, LYS126A, LYS7C, MET129A, MET129C, MET78A, MET78C, PHE124A, PHE124C, PHE51A, PHE51C, PHE53C, PHE8C, PRO82A, PRO82C, SER76A, SER76C, SER79A, SER79C
• A-D: ALA101A, ALA103A, ALA114A, ALA196D, ALA200D, ALA88A, ALA90A, ALA97A, ALA98A, ALA99A, ASN94A, ASP203D, ASP206D, ASP207D, ASP210D, GLN100A, GLN202D, GLN204D, GLU118A, GLU89A, GLU93A, GLY102A, GLY105A, GLY197D, GLY213D, ILE95A, ILE96A, LEU116A, LEU208D, LEU209D, LEU212D, LEU84A, LYS109A, LYS119A, LYS122A, LYS126A, LYS91A, LYS92A, MET85A, PHE111A, PHE214D, PRO110A, SER104A, SER201D, SER211D, THR112A, THR115A, THR87A, TYR106A, VAL107A, VAL108A, VAL198D, VAL199D, VAL205D, VAL86A
• B-C: ALA2C, ALA88B, ASN31C, ASN59B, ASP12B, ASP13B, ASP3C, GLU5C, GLU89B, GLY29C, LEU28C, LEU6C, LYS109B, LYS4C, MET129C, MET17B, MET60B, PHE14B, PRO61B, SER15B, THR16B
• B-E: ALA101B, ALA103B, ALA200E, ALA88B, ALA90B, ALA97B, ALA98B, ALA99B, ASN94B, ASP203E, ASP206E, ASP207E, ASP210E, GLN100B, GLN202E, GLN204E, GLU118B, GLU89B, GLU93B, GLY102B, GLY105B, GLY213E, ILE123B, ILE95B, ILE96B, LEU116B, LEU208E, LEU209E, LEU212E, LEU69B, LEU84B, LYS109B, LYS119B, LYS122B, LYS126B, LYS91B, LYS92B, MET85B, PHE111B, PHE214E, PRO110B, SER104B, SER201E, SER211E, THR112B, THR115B, THR87B, TYR106B, VAL107B, VAL108B, VAL205E, VAL83B, VAL86B
• C-F: ALA101C, ALA103C, ALA114C, ALA200F, ALA88C, ALA90C, ALA97C, ALA98C, ALA99C, ASN94C, ASP203F, ASP206F, ASP207F, ASP210F, GLN100C, GLN202F, GLN204F, GLU118C, GLU89C, GLU93C, GLY102C, GLY105C, GLY213F, ILE95C, ILE96C, LEU116C, LEU208F, LEU209F, LEU212F, LEU84C, LYS109C, LYS119C, LYS122C, LYS126C, LYS91C, LYS92C, MET85C, PHE111C, PHE214F, PRO110C, SER104C, SER201F, SER211F, THR112C, THR115C, THR87C, TYR106C, VAL107C, VAL108C, VAL205F, VAL86C