3Q8U

crystal structure of staphylococcus aureus nucleoside diphosphate kinase complexed with adp

• Total interactions analyzed: 15
• Total true interactions: 15
• Strongest Interaction:
  • Chains: D-F
  • Int. Res.: 87
  • Norm. En. per Res.: -5.4466
• 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	-53.3882	-33.208	-237.72	-324.3162	86	5	2	9325	2	29	28
A-C	-81.0796	7.7713	-280.062	-353.3703	108	14	9	10989	0	20	13
A-D	0.0	0.0	-0.8095	-0.8095	7	0	0	161	0	2	4
A-E	-49.9684	-25.0536	-257.204	-332.226	86	8	2	9781	1	28	28
A-F	0.0	0.0	-22.9189	-22.9189	16	2	0	911	0	6	7
B-C	0.0	0.0	-23.781	-23.781	16	0	0	894	0	6	6
B-D	-68.9582	7.6228	-280.746	-342.0814	107	12	9	10974	0	20	13
B-E	-65.065	-36.7802	-231.924	-333.7691	87	11	2	9218	1	28	27
B-F	0.0	0.0	-0.856	-0.856	8	0	0	186	0	3	4
C-D	-47.5341	-33.9094	-243.668	-325.1115	85	9	2	9409	2	28	28
C-E	0.0	0.0	-0.8974	-0.8974	8	0	0	183	0	2	4
C-F	-50.2496	-33.8148	-241.942	-326.0064	87	6	2	9330	2	28	28
D-E	0.0	0.0	-22.3018	-22.3018	17	2	0	889	0	6	5
D-F	-137.5644	-86.4575	-249.828	-473.8499	87	13	2	9454	5	28	28
E-F	-86.3419	6.6948	-282.807	-362.4541	107	15	9	11049	0	19	13

Interface residues

• A-B: ALA12A, ALA145B, ALA68A, ALA80B, ALA96A, ALA96B, ARG102A, ARG102B, ARG111A, ARG143B, ARG15A, ARG24A, ARG24B, ARG27A, ARG27B, ARG85B, ASN112A, ASN16A, ASN82B, ASN92A, ASP104A, ASP104B, ASP11A, ASP144B, ASP60A, ASP79B, GLN14A, GLU149B, GLU20A, GLU26B, GLU76B, GLU78B, GLU95A, GLY103A, GLY103B, GLY106A, GLY110A, GLY29B, GLY77B, GLY89B, GLY99A, GLY99B, HIS86B, ILE101A, ILE101B, ILE113A, ILE25B, ILE65A, ILE87B, ILE88B, LEU105A, LEU107A, LEU147B, LEU17A, LEU30B, LEU61A, LYS28B, LYS31B, LYS9A, MET1B, PHE64A, PRO10A, PRO142B, PRO69A, PRO93A, PRO98A, PRO98B, SER100A, SER100B, SER23B, SER63A, SER67A, SER84B, SER90A, SER90B, SER94A, SER97A, SER97B, THR108A, THR66A, TRP146B, TYR148B, VAL109A, VAL13A, VAL75B, VAL83B
• A-C: ALA12A, ALA12C, ALA140A, ALA140C, ALA68A, ALA68C, ALA72A, ALA72C, ARG143A, ARG143C, ARG15A, ARG15C, ARG24A, ARG24C, ARG27A, ARG27C, ASN134A, ASN134C, ASN16A, ASN16C, ASP11A, ASP11C, ASP144A, ASP144C, GLN14A, GLN14C, GLN39A, GLN39C, GLU135A, GLU135C, GLU20A, GLU20C, GLU26A, GLU26C, GLY19A, GLY19C, GLY29A, GLY29C, GLY34A, GLY34C, GLY35A, GLY35C, ILE136A, ILE136C, ILE18A, ILE18C, ILE22A, ILE22C, ILE25A, ILE25C, ILE8A, ILE8C, LEU147A, LEU147C, LEU17A, LEU17C, LEU30A, LEU30C, LEU32A, LEU32C, LEU37A, LEU37C, LYS28C, LYS31A, LYS31C, LYS36A, LYS36C, MET38A, MET38C, MET73A, MET73C, PHE131A, PHE131C, PHE71A, PHE71C, PRO10A, PRO10C, PRO142A, PRO142C, PRO69A, PRO69C, SER138A, SER138C, SER141A, SER141C, SER23A, SER23C, SER67A, SER67C, THR137A, THR137C, TRP146A, TYR139A, TYR139C, VAL13A, VAL13C, VAL21A, VAL21C, VAL33A, VAL33C, VAL40A, VAL40C, VAL70A, VAL70C, VAL74A, VAL74C, VAL75A, VAL75C
• A-D: ARG15A, ARG15D, ASN16A, ASN16D, GLN14D, LEU17A, LEU17D
• A-E: ALA12E, ALA145A, ALA68E, ALA80A, ALA96A, ALA96E, ARG102A, ARG102E, ARG111E, ARG143A, ARG15E, ARG24A, ARG24E, ARG27A, ARG27E, ARG85A, ASN112E, ASN16E, ASN82A, ASN92E, ASP104A, ASP104E, ASP11E, ASP144A, ASP60E, ASP79A, GLN14E, GLU149A, GLU20E, GLU26A, GLU76A, GLU78A, GLU95E, GLY103A, GLY103E, GLY106E, GLY110E, GLY29A, GLY77A, GLY89A, GLY99A, GLY99E, HIS86A, ILE101A, ILE101E, ILE113E, ILE25A, ILE65E, ILE87A, ILE88A, LEU105E, LEU107E, LEU147A, LEU17E, LEU30A, LEU61E, LYS28A, LYS31A, LYS9E, MET1A, PHE57E, PHE64E, PRO10E, PRO142A, PRO69E, PRO93E, PRO98A, PRO98E, SER100A, SER100E, SER23A, SER63E, SER67E, SER84A, SER90A, SER90E, SER94E, SER97A, SER97E, THR108E, THR66E, TRP146A, TYR148A, VAL109E, VAL13E, VAL83A
• A-F: ALA140A, ALA140F, ALA145A, ALA145F, ARG143A, ARG143F, ASP144A, ASP144F, PRO142A, PRO142F, SER141A, SER141F, TRP146A, TRP146F, TYR139A, TYR139F
• B-C: ALA140B, ALA140C, ALA145B, ALA145C, ARG143B, ARG143C, ASP144B, ASP144C, PRO142B, PRO142C, SER141B, SER141C, TRP146B, TRP146C, TYR139B, TYR139C
• B-D: ALA12B, ALA12D, ALA140B, ALA140D, ALA68B, ALA68D, ALA72B, ALA72D, ARG143B, ARG143D, ARG15B, ARG15D, ARG24B, ARG24D, ARG27B, ARG27D, ASN134B, ASN134D, ASN16B, ASN16D, ASP11B, ASP11D, ASP144B, ASP144D, GLN14B, GLN14D, GLN39B, GLN39D, GLU135B, GLU135D, GLU20B, GLU20D, GLU26B, GLU26D, GLY19B, GLY19D, GLY29B, GLY29D, GLY34B, GLY34D, GLY35B, GLY35D, ILE136B, ILE136D, ILE18B, ILE18D, ILE22B, ILE22D, ILE25B, ILE25D, ILE8B, ILE8D, LEU147B, LEU147D, LEU17B, LEU17D, LEU30B, LEU30D, LEU32B, LEU32D, LEU37B, LEU37D, LYS28D, LYS31B, LYS31D, LYS36B, LYS36D, MET38B, MET38D, MET73B, MET73D, PHE131B, PHE131D, PHE71B, PHE71D, PRO10B, PRO10D, PRO142B, PRO142D, PRO69B, PRO69D, SER138B, SER138D, SER141B, SER141D, SER23B, SER23D, SER67B, SER67D, THR137B, THR137D, TYR139B, TYR139D, VAL13B, VAL13D, VAL21B, VAL21D, VAL33B, VAL33D, VAL40B, VAL40D, VAL70B, VAL70D, VAL74B, VAL74D, VAL75B, VAL75D
• B-E: ALA12B, ALA145E, ALA68B, ALA80E, ALA96B, ALA96E, ARG102B, ARG102E, ARG111B, ARG143E, ARG15B, ARG24B, ARG24E, ARG27B, ARG27E, ARG85E, ASN112B, ASN16B, ASN82E, ASN92B, ASP104B, ASP104E, ASP11B, ASP144E, ASP60B, ASP79E, GLN14B, GLU149E, GLU20B, GLU26E, GLU76E, GLU78E, GLU95B, GLY103B, GLY103E, GLY106B, GLY110B, GLY29E, GLY77E, GLY89E, GLY99B, GLY99E, HIS86E, ILE101B, ILE101E, ILE113B, ILE25E, ILE65B, ILE87E, ILE88E, LEU105B, LEU107B, LEU147E, LEU17B, LEU30E, LYS28E, LYS31E, LYS9B, MET1E, PHE57B, PHE64B, PRO10B, PRO142E, PRO69B, PRO93B, PRO98B, PRO98E, SER100B, SER100E, SER141E, SER23E, SER63B, SER67B, SER84E, SER90B, SER90E, SER94B, SER97B, SER97E, THR108B, THR66B, TRP146E, TYR148E, VAL109B, VAL13B, VAL75E, VAL83E
• B-F: ARG15B, ARG15F, ASN16B, ASN16F, GLN14B, GLN14F, LEU17B, LEU17F
• C-D: ALA12D, ALA145C, ALA68D, ALA80C, ALA96C, ALA96D, ARG102D, ARG111D, ARG143C, ARG15D, ARG24C, ARG24D, ARG27C, ARG27D, ARG85C, ASN112D, ASN16D, ASN82C, ASN92D, ASP104C, ASP104D, ASP11D, ASP144C, ASP60D, ASP79C, GLN14D, GLU149C, GLU20D, GLU26C, GLU76C, GLU78C, GLU95D, GLY103C, GLY103D, GLY106D, GLY110D, GLY29C, GLY77C, GLY89C, GLY99C, GLY99D, HIS86C, ILE101C, ILE101D, ILE113D, ILE25C, ILE65D, ILE87C, ILE88C, LEU105D, LEU107D, LEU147C, LEU17D, LEU30C, LEU61D, LYS28C, LYS31C, LYS9D, MET1C, PHE57D, PHE64D, PRO10D, PRO142C, PRO69D, PRO93D, PRO98C, PRO98D, SER100C, SER100D, SER23C, SER63D, SER67D, SER84C, SER90C, SER90D, SER94D, SER97C, SER97D, THR108D, THR66D, TRP146C, TYR148C, VAL109D, VAL13D, VAL83C
• C-E: ARG15C, ARG15E, ASN16C, ASN16E, GLN14C, GLN14E, LEU17C, LEU17E
• C-F: ALA12C, ALA145F, ALA68C, ALA80F, ALA96C, ALA96F, ARG102C, ARG102F, ARG111C, ARG143F, ARG15C, ARG24C, ARG24F, ARG27C, ARG27F, ARG85F, ASN112C, ASN16C, ASN82F, ASN92C, ASP104C, ASP104F, ASP11C, ASP144F, ASP60C, ASP79F, GLN14C, GLU149F, GLU20C, GLU26F, GLU76F, GLU78F, GLU95C, GLY103C, GLY103F, GLY106C, GLY110C, GLY29F, GLY77F, GLY89F, GLY99C, GLY99F, HIS86F, ILE101C, ILE101F, ILE113C, ILE25F, ILE65C, ILE87F, ILE88F, LEU105C, LEU107C, LEU147F, LEU17C, LEU30F, LEU61C, LYS28F, LYS31F, LYS9C, MET1F, PHE57C, PHE64C, PRO10C, PRO142F, PRO69C, PRO93C, PRO98C, PRO98F, SER100C, SER100F, SER23F, SER63C, SER67C, SER84F, SER90C, SER90F, SER94C, SER97C, SER97F, THR108C, THR66C, TRP146F, TYR148F, VAL109C, VAL13C, VAL75F, VAL83F
• D-E: ALA140D, ALA140E, ALA145D, ALA145E, ARG143D, ARG143E, ASP144D, ASP144E, LEU147D, PRO142D, PRO142E, SER141D, SER141E, TRP146D, TRP146E, TYR139D, TYR139E
• D-F: ALA12F, ALA145D, ALA68F, ALA80D, ALA96D, ALA96F, ARG102F, ARG111F, ARG143D, ARG15F, ARG24D, ARG24F, ARG27D, ARG27F, ARG85D, ASN112F, ASN16F, ASN59F, ASN82D, ASN92F, ASP104D, ASP104F, ASP11F, ASP144D, ASP60F, ASP79D, GLN14F, GLN39F, GLU149D, GLU20F, GLU26D, GLU76D, GLU78D, GLU95F, GLY103D, GLY103F, GLY106F, GLY110F, GLY29D, GLY77D, GLY89D, GLY99D, GLY99F, HIS86D, ILE101D, ILE101F, ILE113F, ILE25D, ILE65F, ILE87D, ILE88D, LEU105F, LEU107F, LEU147D, LEU17F, LEU30D, LEU61F, LYS28D, LYS31D, LYS9F, MET1D, PHE57F, PHE64F, PRO10F, PRO142D, PRO69F, PRO93F, PRO98D, PRO98F, SER100D, SER100F, SER23D, SER63F, SER67F, SER84D, SER90D, SER90F, SER94F, SER97D, SER97F, THR108F, THR66F, TRP146D, TYR148D, VAL109F, VAL13F, VAL83D
• E-F: ALA12E, ALA12F, ALA140E, ALA140F, ALA68E, ALA68F, ALA72E, ALA72F, ARG143E, ARG143F, ARG15E, ARG15F, ARG24E, ARG24F, ARG27E, ARG27F, ASN134E, ASN134F, ASN16E, ASN16F, ASP11E, ASP11F, ASP144E, ASP144F, GLN14E, GLN14F, GLN39E, GLN39F, GLU135E, GLU135F, GLU20E, GLU20F, GLU26E, GLU26F, GLY19E, GLY19F, GLY29E, GLY29F, GLY34E, GLY34F, GLY35E, GLY35F, ILE136E, ILE136F, ILE18E, ILE18F, ILE22E, ILE22F, ILE25E, ILE25F, ILE8E, ILE8F, LEU147E, LEU147F, LEU17E, LEU17F, LEU30E, LEU30F, LEU32E, LEU32F, LEU37E, LEU37F, LYS28E, LYS28F, LYS31E, LYS31F, LYS36E, LYS36F, MET38E, MET38F, MET73E, MET73F, PHE131E, PHE131F, PHE71E, PHE71F, PRO10E, PRO10F, PRO142E, PRO142F, PRO69E, PRO69F, SER138E, SER138F, SER141E, SER141F, SER23E, SER23F, SER67E, SER67F, THR137E, THR137F, TYR139E, TYR139F, VAL13E, VAL13F, VAL21E, VAL21F, VAL33E, VAL33F, VAL40E, VAL40F, VAL70E, VAL70F, VAL74E, VAL74F, VAL75F