3F72

crystal structure of the staphylococcus aureus pi258 cadc metal binding site 2 mutant

• Total interactions analyzed: 15
• Total true interactions: 11
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 174
  • Norm. En. per Res.: -3.8464
• 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	-44.1463	-49.2179	-575.903	-669.2671	174	17	42	25980	6	39	47
A-C	-5.1875	13.5349	-49.6504	-41.303	30	0	0	2278	0	13	8
A-D	0.0	4.6675	-13.3723	-8.7048	15	1	1	566	0	2	4
B-C	0.0	0.0	-1.9806	-1.9806	17	0	0	198	0	3	9
B-D	0.0	-9.0735	-56.6247	-65.6982	32	2	0	2526	0	14	9
C-D	-38.1597	-23.315	-531.786	-593.2607	167	36	42	24404	7	37	44
C-E	0.0	-12.2391	-47.3249	-59.5639	42	4	0	2313	1	10	2
C-F	0.0	0.0	-0.0636	-0.0636	6	0	0	17	0	3	5
D-E	0.0	0.0	-0.4822	-0.4822	3	0	0	57	0	2	3
D-F	0.0	0.0	-0.1352	-0.1352	4	0	0	25	0	2	4
E-F	-27.8548	-26.4489	-493.669	-547.9726	162	23	40	22000	6	37	49

Interface residues

• A-B: ALA103A, ALA103B, ALA111A, ALA111B, ALA113A, ALA113B, ALA38A, ALA38B, ALA40A, ALA40B, ALA45A, ALA45B, ALA50A, ALA50B, ALA63A, ALA63B, ARG105A, ARG105B, ARG19A, ARG19B, ARG44A, ARG44B, ASN18A, ASN18B, ASN43A, ASN43B, ASN64A, ASN64B, ASN87A, ASN87B, ASP13A, ASP13B, ASP23A, ASP23B, ASP28A, ASP28B, ASP41A, ASP41B, ASP54A, ASP54B, ASP61A, ASP61B, CYS52A, CYS52B, CYS58A, CYS58B, CYS60A, CYS60B, GLN106A, GLN106B, GLN21A, GLN21B, GLN25A, GLN25B, GLN34A, GLN34B, GLN53A, GLN53B, GLN83A, GLN83B, GLU102A, GLU102B, GLU117B, GLU14A, GLU14B, GLU15A, GLU15B, GLU42A, GLU42B, GLU55A, GLU55B, GLU56A, GLU56B, GLY100A, GLY100B, GLY101A, GLY101B, GLY11A, GLY11B, GLY22A, GLY22B, GLY31A, GLY31B, GLY67A, GLY67B, GLY84A, GLY84B, HIS114A, HIS114B, ILE104A, ILE104B, ILE107A, ILE107B, ILE110A, ILE110B, ILE20A, ILE20B, ILE29A, ILE29B, ILE35A, ILE35B, ILE39A, ILE39B, ILE47A, ILE47B, ILE62A, ILE62B, ILE65A, ILE65B, ILE70A, ILE70B, LEU112A, LEU112B, LEU24A, LEU24B, LEU36A, LEU36B, LEU51A, LEU51B, LEU57A, LEU57B, LEU66A, LEU66B, LEU80A, LEU94A, LEU94B, LEU96A, LEU96B, LEU99A, LEU99B, LYS115A, LYS115B, LYS116A, LYS116B, LYS16A, LYS16B, LYS37A, LYS37B, LYS46A, LYS46B, LYS82A, LYS82B, MET108A, MET108B, MET109A, MET109B, PHE10B, SER30A, SER30B, SER33A, SER33B, THR26A, THR26B, THR48A, THR48B, TYR12A, TYR12B, TYR49A, TYR49B, TYR81A, VAL17A, VAL17B, VAL27A, VAL27B, VAL32A, VAL32B, VAL59A, VAL59B, VAL68A, VAL68B, VAL85A, VAL85B, VAL86A, VAL86B
• A-C: ALA111C, ALA113C, ARG105C, ARG19A, ASN18A, ASP23A, ASP28A, CYS52C, GLN106C, GLN21A, GLN25A, GLN53C, GLU102C, GLU15A, GLY22A, GLY31A, HIS114C, ILE110C, ILE20A, ILE29A, LEU112C, LEU24A, LYS115C, LYS116C, MET108C, MET109C, SER30A, THR26A, TYR49C, VAL27A
• A-D: ALA103A, ASP23A, ASP23D, ASP28A, ASP28D, GLN106D, GLN25A, GLN25D, GLY22D, ILE29A, THR26A, THR26D, VAL27A, VAL27D, VAL32D
• B-C: ARG105B, ARG105C, ASP54B, ASP54C, CYS52B, CYS52C, GLN53B, GLN53C, LEU112B, LEU112C, LYS116B, LYS116C, LYS46B, MET109B, MET109C, TYR49B, TYR49C
• B-D: ALA111B, ALA113B, ARG105B, ARG19D, ASN18D, ASP23D, ASP28D, CYS52B, GLN106B, GLN21D, GLN25D, GLN53B, GLU102B, GLU117B, GLU15D, GLY22D, GLY31D, HIS114B, ILE110B, ILE20D, ILE29D, LEU112B, LEU24D, LEU99B, LYS115B, LYS116B, MET108B, MET109B, SER30D, THR26D, TYR49B, VAL27D
• C-D: ALA103C, ALA103D, ALA111C, ALA111D, ALA113C, ALA113D, ALA38C, ALA38D, ALA40C, ALA40D, ALA45C, ALA45D, ALA50C, ALA50D, ALA63C, ALA63D, ARG105C, ARG105D, ARG19C, ARG19D, ARG44C, ARG44D, ASN18C, ASN18D, ASN43C, ASN43D, ASN64C, ASN64D, ASN87C, ASP13C, ASP13D, ASP23C, ASP23D, ASP28C, ASP28D, ASP41C, ASP41D, ASP54C, ASP54D, ASP61C, ASP61D, CYS52C, CYS52D, CYS58C, CYS58D, CYS60C, CYS60D, GLN106C, GLN106D, GLN21C, GLN21D, GLN25C, GLN25D, GLN34C, GLN34D, GLN53C, GLN53D, GLN83C, GLN83D, GLU102C, GLU102D, GLU14C, GLU14D, GLU15C, GLU15D, GLU42C, GLU42D, GLU55C, GLU55D, GLU56C, GLU56D, GLY100C, GLY100D, GLY101C, GLY101D, GLY11C, GLY11D, GLY22C, GLY22D, GLY31C, GLY31D, GLY67C, GLY67D, GLY84C, GLY84D, HIS114C, HIS114D, ILE104C, ILE104D, ILE107C, ILE107D, ILE110C, ILE110D, ILE20C, ILE20D, ILE29C, ILE29D, ILE35C, ILE35D, ILE39C, ILE39D, ILE47C, ILE47D, ILE62C, ILE62D, ILE65C, ILE65D, ILE70C, ILE70D, LEU112C, LEU112D, LEU24C, LEU24D, LEU36C, LEU36D, LEU51C, LEU51D, LEU57C, LEU57D, LEU66C, LEU66D, LEU80D, LEU96C, LEU96D, LEU99C, LEU99D, LYS115C, LYS115D, LYS116C, LYS16C, LYS16D, LYS37C, LYS37D, LYS46C, LYS46D, LYS82D, MET108C, MET108D, MET109C, MET109D, PHE10D, SER30C, SER30D, SER33C, SER33D, THR26C, THR26D, THR48C, THR48D, TYR12C, TYR12D, TYR49C, TYR49D, VAL17C, VAL17D, VAL27C, VAL27D, VAL32C, VAL32D, VAL59C, VAL59D, VAL68C, VAL68D, VAL85C, VAL85D, VAL86C, VAL86D
• C-E: ARG78C, ARG78E, ASN18E, ASN87E, ASP23C, ASP23E, ASP28C, ASP28E, GLN21E, GLN25C, GLN25E, GLN34C, GLN34E, GLN83C, GLN83E, GLY22C, GLY22E, GLY31C, GLY31E, GLY84C, HIS75C, ILE29C, ILE29E, LEU24C, LEU24E, LYS82C, LYS82E, PHE88C, PHE88E, SER30C, SER30E, SER74C, SER74E, THR26C, THR26E, THR79C, TYR81C, TYR81E, TYR97E, VAL27C, VAL27E, VAL32E
• C-F: GLU42F, LYS116F, LYS46F, LYS82C, TYR49F, TYR81C
• D-E: GLU42D, LYS46D, LYS82E
• D-F: GLU117F, LYS115D, LYS115F, LYS116F
• E-F: ALA103E, ALA103F, ALA111E, ALA111F, ALA113E, ALA113F, ALA38E, ALA38F, ALA40E, ALA40F, ALA45E, ALA45F, ALA50E, ALA50F, ALA63E, ALA63F, ARG105E, ARG105F, ARG19E, ARG19F, ARG44E, ARG44F, ASN18E, ASN18F, ASN43E, ASN43F, ASN64E, ASN64F, ASN87E, ASP13E, ASP13F, ASP23E, ASP23F, ASP28E, ASP28F, ASP41E, ASP41F, ASP54E, ASP54F, ASP61E, ASP61F, CYS52E, CYS52F, CYS58E, CYS58F, CYS60E, CYS60F, GLN106E, GLN106F, GLN21E, GLN21F, GLN25E, GLN25F, GLN34E, GLN34F, GLN53E, GLN53F, GLN83E, GLN83F, GLU102E, GLU102F, GLU117E, GLU117F, GLU14E, GLU14F, GLU15E, GLU15F, GLU42E, GLU42F, GLU55F, GLU56E, GLY100E, GLY100F, GLY101E, GLY101F, GLY11E, GLY11F, GLY22E, GLY22F, GLY31E, GLY31F, GLY67E, GLY67F, GLY84E, GLY84F, HIS114E, HIS114F, ILE104E, ILE104F, ILE107E, ILE107F, ILE110E, ILE110F, ILE20E, ILE20F, ILE29E, ILE29F, ILE35E, ILE35F, ILE39E, ILE39F, ILE47E, ILE47F, ILE62E, ILE62F, ILE65E, ILE65F, ILE70E, ILE70F, LEU112E, LEU112F, LEU24E, LEU24F, LEU36E, LEU36F, LEU51E, LEU51F, LEU57E, LEU57F, LEU66E, LEU66F, LEU80E, LEU99E, LYS115E, LYS115F, LYS116E, LYS116F, LYS16E, LYS16F, LYS37E, LYS37F, LYS46E, LYS46F, MET108E, MET108F, MET109E, MET109F, SER30E, SER30F, SER33E, SER33F, THR26E, THR26F, THR48E, THR48F, TYR12E, TYR12F, TYR49E, TYR49F, VAL17E, VAL17F, VAL27E, VAL27F, VAL32E, VAL32F, VAL59E, VAL59F, VAL68E, VAL68F, VAL85E, VAL85F, VAL86E