3Q83

crystal structure of staphylococcus aureus nucleoside diphosphate kinase

• Total interactions analyzed: 15
• Total true interactions: 15
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 86
  • Norm. En. per Res.: -3.9956
• Hub Node: A(5)

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	-60.7253	-38.1768	-244.72	-343.6221	86	11	2	9403	2	30	26
A-C	-49.7698	-40.7398	-239.963	-330.4727	87	11	2	9343	2	29	26
A-D	-79.3776	7.1548	-286.631	-358.8537	109	13	9	10943	0	20	14
A-E	0.0	0.0	-0.8664	-0.8664	8	0	0	183	0	2	4
A-F	0.0	0.0	-20.3729	-20.3729	16	4	0	899	0	6	4
B-C	-54.7608	-40.6568	-247.473	-342.8906	88	7	2	9433	3	29	26
B-D	0.0	0.0	-0.9015	-0.9015	8	0	0	192	0	2	4
B-E	0.0	0.0	-22.9668	-22.9668	16	3	0	872	0	6	4
B-F	-72.3808	7.1284	-298.314	-363.5665	108	12	9	11305	0	20	14
C-D	0.0	0.0	-25.2443	-25.2443	16	0	0	944	0	6	4
C-E	-101.2815	7.792	-303.165	-396.6546	109	15	9	11289	0	20	14
C-F	0.0	0.0	-0.7659	-0.7659	6	0	0	161	0	2	4
D-E	-55.0945	-43.6719	-241.405	-340.1714	87	9	2	9260	3	27	26
D-F	-60.8517	-39.2542	-247.232	-347.338	88	11	2	9367	4	28	26
E-F	-54.6552	-36.7634	-245.989	-337.4076	86	8	3	9580	3	30	26

Interface residues

• A-B: ALA12B, ALA145A, ALA68B, ALA80A, ALA96A, ALA96B, ARG102A, ARG102B, ARG111B, ARG143A, ARG15B, ARG24A, ARG24B, ARG27A, ARG27B, ARG85A, ASN112B, ASN16B, ASN82A, ASN92B, ASP104A, ASP104B, ASP11B, ASP144A, ASP60B, ASP79A, GLN14B, GLU149A, GLU20B, GLU26A, GLU76A, GLU78A, GLU95B, GLY103A, GLY103B, GLY106B, GLY110B, GLY29A, GLY77A, GLY89A, GLY99A, GLY99B, HIS86A, ILE101A, ILE101B, ILE113B, ILE25A, ILE65B, ILE87A, ILE88A, LEU105B, LEU107B, LEU147A, LEU17B, LEU30A, LYS28A, LYS31A, LYS9B, MET1A, PHE64B, PRO10B, PRO142A, PRO69B, PRO93B, PRO98A, PRO98B, SER100A, SER100B, SER23A, SER63B, SER67B, SER84A, SER90A, SER90B, SER94B, SER97A, SER97B, THR108B, THR66B, TRP146A, TYR148A, VAL109B, VAL13B, VAL70B, VAL75A, VAL83A
• A-C: ALA12A, ALA145C, ALA68A, ALA80C, ALA96A, ALA96C, ARG102A, ARG102C, ARG111A, ARG143C, ARG15A, ARG24A, ARG24C, ARG27A, ARG27C, ARG85C, ASN112A, ASN16A, ASN82C, ASN92A, ASP104A, ASP104C, ASP11A, ASP144C, ASP60A, ASP79C, GLN14A, GLU149C, GLU20A, GLU26C, GLU76C, GLU78C, GLU95A, GLY103A, GLY103C, GLY106A, GLY110A, GLY29C, GLY77C, GLY89C, GLY99A, GLY99C, HIS86C, ILE101A, ILE101C, ILE113A, ILE25C, ILE65A, ILE87C, ILE88C, LEU105A, LEU107A, LEU147C, LEU17A, LEU30C, LEU61A, LYS28C, LYS31C, LYS9A, MET1C, PHE57A, PHE64A, PRO10A, PRO142C, PRO69A, PRO93A, PRO98A, PRO98C, SER100A, SER100C, SER23C, SER63A, SER67A, SER84C, SER90A, SER90C, SER94A, SER97A, SER97C, THR108A, THR66A, TRP146C, TYR148C, VAL109A, VAL13A, VAL75C, VAL83C
• A-D: ALA12A, ALA12D, ALA140A, ALA140D, ALA68A, ALA68D, ALA72A, ALA72D, ARG143A, ARG143D, ARG15A, ARG15D, ARG24A, ARG24D, ARG27A, ARG27D, ASN134A, ASN134D, ASN16A, ASN16D, ASP11A, ASP11D, ASP144A, ASP144D, GLN14A, GLN14D, GLN39A, GLN39D, GLU135A, GLU135D, GLU20A, GLU20D, GLU26A, GLU26D, GLY19A, GLY19D, GLY29A, GLY29D, GLY34A, GLY34D, GLY35A, GLY35D, ILE136A, ILE136D, ILE18A, ILE18D, ILE22A, ILE22D, ILE25A, ILE25D, ILE8A, ILE8D, LEU147A, LEU147D, LEU17A, LEU17D, LEU30A, LEU30D, LEU32A, LEU32D, LEU37A, LEU37D, LYS28A, LYS28D, LYS31A, LYS31D, LYS36A, LYS36D, MET38A, MET38D, MET73A, MET73D, PHE131A, PHE131D, PHE71A, PHE71D, PRO10A, PRO10D, PRO142A, PRO142D, PRO69A, PRO69D, SER138A, SER138D, SER141A, SER141D, SER23A, SER23D, SER67A, SER67D, THR137A, THR137D, TRP146D, TYR139A, TYR139D, VAL13A, VAL13D, VAL21A, VAL21D, VAL33A, VAL33D, VAL40A, VAL40D, VAL70A, VAL70D, VAL74A, VAL74D, VAL75A, VAL75D
• A-E: ARG15A, ARG15E, ASN16A, ASN16E, GLN14A, GLN14E, LEU17A, LEU17E
• A-F: ALA140A, ALA140F, ALA145A, ALA145F, ARG143A, ARG143F, ASP144A, ASP144F, PRO142A, PRO142F, SER141A, SER141F, TRP146A, TRP146F, TYR139A, TYR139F
• B-C: ALA12C, ALA145B, ALA68C, ALA80B, ALA96B, ALA96C, ARG102B, ARG102C, ARG111C, ARG143B, ARG15C, ARG24B, ARG24C, ARG27B, ARG27C, ARG85B, ASN112C, ASN16C, ASN82B, ASN92C, ASP104B, ASP104C, ASP11C, ASP144B, ASP60C, ASP79B, GLN14C, GLU149B, GLU20C, GLU26B, GLU76B, GLU78B, GLU95C, GLY103B, GLY103C, GLY106C, GLY110C, GLY29B, GLY77B, GLY89B, GLY99B, GLY99C, HIS86B, ILE101B, ILE101C, ILE113C, ILE25B, ILE65C, ILE87B, ILE88B, LEU105C, LEU107C, LEU147B, LEU17C, LEU30B, LEU61C, LYS28B, LYS31B, LYS9C, MET1B, PHE57C, PHE64C, PRO10C, PRO142B, PRO69C, PRO93C, PRO98B, PRO98C, SER100B, SER100C, SER23B, SER63C, SER67C, SER84B, SER90B, SER90C, SER94C, SER97B, SER97C, THR108C, THR66C, TRP146B, TYR148B, VAL109C, VAL13C, VAL70C, VAL75B, VAL83B
• B-D: ARG15B, ARG15D, ASN16B, ASN16D, GLN14B, GLN14D, LEU17B, LEU17D
• B-E: ALA140B, ALA140E, ALA145B, ALA145E, ARG143B, ARG143E, ASP144B, ASP144E, PRO142B, PRO142E, SER141B, SER141E, TRP146B, TRP146E, TYR139B, TYR139E
• B-F: ALA12B, ALA12F, ALA140B, ALA140F, ALA68B, ALA68F, ALA72B, ALA72F, ARG143B, ARG143F, ARG15B, ARG15F, ARG24B, ARG24F, ARG27B, ARG27F, ASN134B, ASN134F, ASN16B, ASN16F, ASP11B, ASP11F, ASP144B, ASP144F, GLN14B, GLN14F, GLN39B, GLN39F, GLU135B, GLU135F, GLU20B, GLU20F, GLU26B, GLU26F, GLY19B, GLY19F, GLY29B, GLY29F, GLY34B, GLY34F, GLY35B, GLY35F, ILE136B, ILE136F, ILE18B, ILE18F, ILE22B, ILE22F, ILE25B, ILE25F, ILE8B, ILE8F, LEU147B, LEU147F, LEU17B, LEU17F, LEU30B, LEU30F, LEU32B, LEU32F, LEU37B, LEU37F, LYS28B, LYS31B, LYS31F, LYS36B, LYS36F, MET38B, MET38F, MET73B, MET73F, PHE131B, PHE131F, PHE71B, PHE71F, PRO10B, PRO10F, PRO142B, PRO142F, PRO69B, PRO69F, SER138B, SER138F, SER141B, SER141F, SER23B, SER23F, SER67B, SER67F, THR137B, THR137F, TRP146F, TYR139B, TYR139F, VAL13B, VAL13F, VAL21B, VAL21F, VAL33B, VAL33F, VAL40B, VAL40F, VAL70B, VAL70F, VAL74B, VAL74F, VAL75B, VAL75F
• C-D: ALA140C, ALA140D, ALA145C, ALA145D, ARG143C, ARG143D, ASP144C, ASP144D, PRO142C, PRO142D, SER141C, SER141D, TRP146C, TRP146D, TYR139C, TYR139D
• C-E: ALA12C, ALA12E, ALA140C, ALA140E, ALA68C, ALA68E, ALA72C, ALA72E, ARG143C, ARG143E, ARG15C, ARG15E, ARG24C, ARG24E, ARG27C, ARG27E, ASN134C, ASN134E, ASN16C, ASN16E, ASP11C, ASP11E, ASP144C, ASP144E, GLN14C, GLN14E, GLN39C, GLN39E, GLU135C, GLU135E, GLU20C, GLU20E, GLU26C, GLU26E, GLY19C, GLY19E, GLY29C, GLY29E, GLY34C, GLY34E, GLY35C, GLY35E, ILE136C, ILE136E, ILE18C, ILE18E, ILE22C, ILE22E, ILE25C, ILE25E, ILE8C, ILE8E, LEU147C, LEU147E, LEU17C, LEU17E, LEU30C, LEU30E, LEU32C, LEU32E, LEU37C, LEU37E, LYS28C, LYS28E, LYS31C, LYS31E, LYS36C, LYS36E, MET38C, MET38E, MET73C, MET73E, PHE131C, PHE131E, PHE71C, PHE71E, PRO10C, PRO10E, PRO142C, PRO142E, PRO69C, PRO69E, SER138C, SER138E, SER141C, SER141E, SER23C, SER23E, SER67C, SER67E, THR137C, THR137E, TRP146E, TYR139C, TYR139E, VAL13C, VAL13E, VAL21C, VAL21E, VAL33C, VAL33E, VAL40C, VAL40E, VAL70C, VAL70E, VAL74C, VAL74E, VAL75C, VAL75E
• C-F: ARG15C, ARG15F, ASN16C, ASN16F, LEU17C, LEU17F
• D-E: ALA12E, ALA145D, ALA68E, ALA80D, ALA96D, ALA96E, ARG102D, ARG102E, ARG111E, ARG143D, ARG15E, ARG24D, ARG24E, ARG27D, ARG27E, ARG85D, ASN112E, ASN16E, ASN82D, ASN92E, ASP104D, ASP104E, ASP11E, ASP144D, ASP60E, ASP79D, GLN14E, GLU149D, GLU20E, GLU26D, GLU76D, GLU78D, GLU95E, GLY103D, GLY103E, GLY106E, GLY110E, GLY29D, GLY77D, GLY89D, GLY99D, GLY99E, HIS86D, ILE101D, ILE101E, ILE113E, ILE25D, ILE65E, ILE87D, ILE88D, LEU105E, LEU107E, LEU147D, LEU17E, LEU30D, LEU61E, LYS28D, LYS31D, LYS9E, MET1D, PHE57E, PHE64E, PRO10E, PRO142D, PRO69E, PRO93E, PRO98D, PRO98E, SER100D, SER100E, SER23D, SER63E, SER67E, SER84D, SER90D, SER90E, SER94E, SER97D, SER97E, THR108E, THR66E, TRP146D, TYR148D, VAL109E, VAL13E, VAL75D, VAL83D
• D-F: ALA12D, ALA145F, ALA68D, ALA80F, ALA96D, ALA96F, ARG102D, ARG111D, ARG143F, ARG15D, ARG24D, ARG24F, ARG27D, ARG27F, ARG85F, ASN112D, ASN16D, ASN59D, ASN82F, ASN92D, ASP104D, ASP104F, ASP11D, ASP144F, ASP60D, ASP79F, GLN14D, GLU149F, GLU20D, GLU26F, GLU76F, GLU78F, GLU95D, GLY103D, GLY103F, GLY106D, GLY110D, GLY29F, GLY77F, GLY89F, GLY99D, GLY99F, HIS86F, ILE101D, ILE101F, ILE113D, ILE25F, ILE65D, ILE87F, ILE88F, LEU105D, LEU107D, LEU147F, LEU17D, LEU30F, LEU61D, LYS28F, LYS31F, LYS9D, MET1F, PHE57D, PHE64D, PRO10D, PRO142F, PRO69D, PRO93D, PRO98D, PRO98F, SER100D, SER100F, SER23F, SER63D, SER67D, SER84F, SER90D, SER90F, SER94D, SER97D, SER97F, THR108D, THR66D, TRP146F, TYR148F, VAL109D, VAL13D, VAL70D, VAL75F, VAL83F
• E-F: ALA12F, ALA145E, ALA68F, ALA80E, ALA96E, ALA96F, ARG102F, ARG111F, ARG143E, ARG15F, ARG24E, ARG24F, ARG27E, ARG27F, ARG85E, ASN112F, ASN16F, ASN82E, ASN92F, ASP104E, ASP104F, ASP11F, ASP144E, ASP60F, ASP79E, GLN14F, GLU149E, GLU20F, GLU26E, GLU76E, GLU78E, GLU95F, GLY103E, GLY103F, GLY106F, GLY110F, GLY29E, GLY77E, GLY89E, GLY99E, GLY99F, HIS86E, ILE101E, ILE101F, ILE113F, ILE25E, ILE65F, ILE87E, ILE88E, LEU105F, LEU107F, LEU147E, LEU17F, LEU30E, LEU61F, LYS28E, LYS31E, LYS9F, MET1E, PHE57F, PHE64F, PRO10F, PRO142E, PRO69F, PRO93F, PRO98E, PRO98F, SER100E, SER100F, SER23E, SER63F, SER67F, SER84E, SER90E, SER90F, SER94F, SER97E, SER97F, THR108F, THR66F, TRP146E, TYR148E, VAL109F, VAL13F, VAL75E, VAL83E