3Q8Y

crystal structure of staphylococcus aureus nucleoside diphosphate kinase complexed with adp and vanadate

• Total interactions analyzed: 28
• Total true interactions: 19
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 87
  • Norm. En. per Res.: -3.8251
• Hub Node: B(6)

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	-7.9629	12.9543	-80.8042	-75.8128	36	18	0	3195	0	5	4
B-C	-38.1935	-34.8532	-233.82	-306.8667	85	10	2	9191	1	24	24
B-D	-50.2944	-36.6633	-245.822	-332.7797	87	9	2	9375	3	29	28
B-E	0.0	0.0	-0.8755	-0.8755	8	0	0	185	0	2	4
B-F	-69.7349	6.735	-291.298	-354.2979	108	11	9	11159	0	20	13
B-G	0.0	0.0	-24.7529	-24.7529	16	0	0	940	0	6	7
B-H	0.0	0.0	-0.3998	-0.3998	5	0	0	83	0	0	2
C-D	-36.7618	-35.8702	-227.304	-299.936	85	7	2	8945	3	25	24
C-E	0.0	0.0	-24.9867	-24.9867	16	2	0	997	0	6	7
C-F	0.0	0.0	-0.6518	-0.6518	6	0	0	149	0	2	4
C-G	-81.6408	5.3384	-311.893	-388.1954	108	12	9	11623	0	20	13
C-H	0.0	-14.7054	-1.8659	-16.5713	9	0	0	143	0	3	6
D-E	-63.2759	5.6516	-301.431	-359.0553	108	11	9	11393	0	20	13
D-F	0.0	0.0	-23.6655	-23.6655	16	0	0	892	0	6	4
D-G	0.0	0.0	-0.689	-0.689	6	0	0	154	0	2	4
D-H	0.0	-12.8731	-13.8753	-26.7484	27	0	0	927	0	14	18
E-F	-43.4986	-34.417	-236.916	-314.8316	87	8	2	9276	1	29	27
E-G	-38.5754	-36.2308	-231.877	-306.6832	86	6	2	9212	2	30	26
F-G	-45.2274	-35.4089	-229.908	-310.5443	85	8	2	9119	1	29	26

Interface residues

• A-B: ALA45A, ALA68A, ARG111A, ASN59A, ASN59B, ASP60A, ASP60B, GLN14A, GLN39A, GLN53B, GLU43A, GLU46A, GLU46B, GLU51B, GLY50B, GLY54B, HIS52B, ILE62A, ILE62B, ILE65A, LEU61A, LYS55B, MET42A, PHE57A, PHE57B, PHE64A, PRO10A, PRO41A, PRO56A, PRO56B, SER63A, SER67A, THR66A, TYR58A, TYR58B, VAL40A
• 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, LYS28B, LYS31B, LYS9C, MET1B, PHE64C, PRO10C, PRO142B, PRO69C, PRO93C, PRO98B, PRO98C, SER100B, SER100C, SER23B, SER63C, SER67C, SER84B, SER90B, SER90C, SER94C, SER97B, SER97C, THR108C, THR66C, TRP146B, TYR148B, VAL109C, VAL13C, VAL75B, VAL83B
• B-D: ALA12B, ALA145D, ALA68B, ALA80D, ALA96B, ALA96D, ARG102B, ARG102D, ARG111B, ARG143D, ARG15B, ARG24B, ARG24D, ARG27B, ARG27D, ARG85D, ASN112B, ASN16B, ASN82D, ASN92B, ASP104B, ASP104D, ASP11B, ASP144D, ASP60B, ASP79D, GLN14B, GLU149D, GLU20B, GLU26D, GLU76D, GLU78D, GLU95B, GLY103B, GLY103D, GLY106B, GLY110B, GLY29D, GLY77D, GLY89D, GLY99B, GLY99D, HIS86D, ILE101B, ILE101D, ILE113B, ILE25D, ILE65B, ILE87D, ILE88D, LEU105B, LEU107B, LEU147D, LEU17B, LEU30D, LEU61B, LYS28D, LYS31D, LYS9B, MET1D, PHE57B, PHE64B, PRO10B, PRO142D, PRO69B, PRO93B, PRO98B, PRO98D, SER100B, SER100D, SER23D, SER63B, SER67B, SER84D, SER90B, SER90D, SER94B, SER97B, SER97D, THR108B, THR66B, TRP146D, TYR148D, VAL109B, VAL13B, VAL75D, VAL83D
• B-E: ARG15B, ARG15E, ASN16B, ASN16E, GLN14B, GLN14E, LEU17B, LEU17E
• 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, LYS28F, 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, TYR139B, TYR139F, VAL13B, VAL13F, VAL21B, VAL21F, VAL33B, VAL33F, VAL40B, VAL40F, VAL70B, VAL70F, VAL74B, VAL74F, VAL75B, VAL75F
• B-G: ALA140B, ALA140G, ALA145B, ALA145G, ARG143B, ARG143G, ASP144B, ASP144G, PRO142B, PRO142G, SER141B, SER141G, TRP146B, TRP146G, TYR139B, TYR139G
• B-H: ASN134H, GLU133H, GLU95B, SER90B, SER94B
• C-D: ALA12D, ALA145C, ALA68D, ALA80C, ALA96C, ALA96D, ARG102C, 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, LYS28C, LYS31C, LYS9D, MET1C, PHE64D, PRO10D, PRO142C, PRO69D, PRO93D, PRO98C, PRO98D, SER100C, SER100D, SER23C, SER63D, SER67D, SER84C, SER90C, SER90D, SER94D, SER97C, SER97D, THR108D, THR66D, TRP146C, TYR148C, VAL109D, VAL13D, VAL75C, VAL83C
• C-E: ALA140C, ALA140E, ALA145C, ALA145E, ARG143C, ARG143E, ASP144C, ASP144E, PRO142C, PRO142E, SER141C, SER141E, TRP146C, TRP146E, TYR139C, TYR139E
• C-F: ARG15C, ARG15F, ASN16C, ASN16F, LEU17C, LEU17F
• C-G: ALA12C, ALA12G, ALA140C, ALA140G, ALA68C, ALA68G, ALA72C, ALA72G, ARG143C, ARG143G, ARG15C, ARG15G, ARG24C, ARG24G, ARG27C, ARG27G, ASN134C, ASN134G, ASN16C, ASN16G, ASP11C, ASP11G, ASP144C, ASP144G, GLN14C, GLN14G, GLN39C, GLN39G, GLU135C, GLU135G, GLU20C, GLU20G, GLU26C, GLU26G, GLY19C, GLY19G, GLY29C, GLY29G, GLY34C, GLY34G, GLY35C, GLY35G, ILE136C, ILE136G, ILE18C, ILE18G, ILE22C, ILE22G, ILE25C, ILE25G, ILE8C, ILE8G, LEU147C, LEU147G, LEU17C, LEU17G, LEU30C, LEU30G, LEU32C, LEU32G, LEU37C, LEU37G, LYS28C, LYS28G, LYS31C, LYS31G, LYS36C, LYS36G, MET38C, MET38G, MET73C, MET73G, PHE131C, PHE131G, PHE71C, PHE71G, PRO10C, PRO10G, PRO142C, PRO142G, PRO69C, PRO69G, SER138C, SER138G, SER141C, SER141G, SER23C, SER23G, SER67C, SER67G, THR137C, THR137G, TYR139C, TYR139G, VAL13C, VAL13G, VAL21C, VAL21G, VAL33C, VAL33G, VAL40C, VAL40G, VAL70C, VAL70G, VAL74C, VAL74G, VAL75C, VAL75G
• C-H: ARG85C, ASN82C, ASP118C, GLN53H, GLU43H, GLU46H, HIS86C, LEU120C, THR47H
• D-E: ALA12D, ALA12E, ALA140D, ALA140E, ALA68D, ALA68E, ALA72D, ALA72E, ARG143D, ARG143E, ARG15D, ARG15E, ARG24D, ARG24E, ARG27D, ARG27E, ASN134D, ASN134E, ASN16D, ASN16E, ASP11D, ASP11E, ASP144D, ASP144E, GLN14D, GLN14E, GLN39D, GLN39E, GLU135D, GLU135E, GLU20D, GLU20E, GLU26D, GLU26E, GLY19D, GLY19E, GLY29D, GLY29E, GLY34D, GLY34E, GLY35D, GLY35E, ILE136D, ILE136E, ILE18D, ILE18E, ILE22D, ILE22E, ILE25D, ILE25E, ILE8D, ILE8E, LEU147D, LEU147E, LEU17D, LEU17E, LEU30D, LEU30E, LEU32D, LEU32E, LEU37D, LEU37E, LYS28D, LYS28E, LYS31D, LYS31E, LYS36D, LYS36E, MET38D, MET38E, MET73D, MET73E, PHE131D, PHE131E, PHE71D, PHE71E, PRO10D, PRO10E, PRO142D, PRO142E, PRO69D, PRO69E, SER138D, SER138E, SER141D, SER141E, SER23D, SER23E, SER67D, SER67E, THR137D, THR137E, TYR139D, TYR139E, VAL13D, VAL13E, VAL21D, VAL21E, VAL33D, VAL33E, VAL40D, VAL40E, VAL70D, VAL70E, VAL74D, VAL74E, VAL75D, VAL75E
• D-F: ALA140D, ALA140F, ALA145D, ALA145F, ARG143D, ARG143F, ASP144D, ASP144F, PRO142D, PRO142F, SER141D, SER141F, TRP146D, TRP146F, TYR139D, TYR139F
• D-G: ARG15D, ARG15G, ASN16D, ASN16G, LEU17D, LEU17G
• D-H: ALA96D, ARG102D, ARG125H, ARG85D, ASN128H, ASN92D, ASP118D, GLU121H, GLU124H, GLU126H, GLU133H, GLU51D, GLU95D, GLY89D, HIS52D, HIS86D, LEU120H, LEU129H, LYS55D, PHE57D, PRO56D, SER119H, SER90D, SER94D, THR47H, THR91D, VAL109D
• E-F: ALA12E, ALA145F, ALA68E, ALA80F, ALA96E, ALA96F, ARG102E, ARG102F, ARG111E, ARG143F, ARG15E, ARG24E, ARG24F, ARG27E, ARG27F, ARG85F, ASN112E, ASN16E, ASN82F, ASN92E, ASP104E, ASP104F, ASP11E, ASP144F, ASP60E, ASP79F, GLN14E, GLU149F, GLU20E, GLU26F, GLU76F, GLU78F, GLU95E, GLY103E, GLY103F, GLY106E, GLY110E, GLY29F, GLY77F, GLY89F, GLY99E, GLY99F, HIS86F, ILE101E, ILE101F, ILE113E, ILE25F, ILE65E, ILE87F, ILE88F, LEU105E, LEU107E, LEU147F, LEU17E, LEU30F, LEU61E, LYS28F, LYS31F, LYS9E, MET1F, PHE57E, PHE64E, PRO10E, PRO142F, PRO69E, PRO93E, PRO98E, PRO98F, SER100E, SER100F, SER23F, SER63E, SER67E, SER84F, SER90E, SER90F, SER94E, SER97E, SER97F, THR108E, THR66E, TRP146F, TYR148F, VAL109E, VAL13E, VAL75F, VAL83F
• E-G: ALA12G, ALA145E, ALA68G, ALA80E, ALA96E, ALA96G, ARG102G, ARG111G, ARG143E, ARG15G, ARG24E, ARG24G, ARG27E, ARG27G, ARG85E, ASN112G, ASN16G, ASN82E, ASN92G, ASP104E, ASP104G, ASP11G, ASP144E, ASP60G, ASP79E, GLN14G, GLU149E, GLU20G, GLU26E, GLU76E, GLU78E, GLU95G, GLY103E, GLY103G, GLY106G, GLY110G, GLY29E, GLY77E, GLY89E, GLY89G, GLY99E, GLY99G, HIS86E, ILE101E, ILE101G, ILE113G, ILE25E, ILE65G, ILE87E, ILE88E, LEU105G, LEU107G, LEU147E, LEU17G, LEU30E, LYS28E, LYS31E, LYS9G, MET1E, PHE57G, PHE64G, PRO10G, PRO142E, PRO69G, PRO93G, PRO98E, PRO98G, SER100E, SER100G, SER23E, SER63G, SER67G, SER84E, SER90E, SER90G, SER94G, SER97E, SER97G, THR108G, THR66G, TRP146E, TYR148E, VAL109G, VAL13G, VAL75E, VAL83E
• F-G: ALA12F, ALA145G, ALA68F, ALA80G, ALA96F, ALA96G, ARG102F, ARG111F, ARG143G, ARG15F, ARG24F, ARG24G, ARG27F, ARG27G, ARG85G, ASN112F, ASN16F, ASN82G, ASN92F, ASP104F, ASP104G, ASP11F, ASP144G, ASP60F, ASP79G, GLN14F, GLU149G, GLU20F, GLU26G, GLU76G, GLU78G, GLU95F, GLY103F, GLY103G, GLY106F, GLY110F, GLY29G, GLY77G, GLY89G, GLY99F, GLY99G, HIS86G, ILE101F, ILE101G, ILE113F, ILE25G, ILE65F, ILE87G, ILE88G, LEU105F, LEU107F, LEU147G, LEU17F, LEU30G, LYS28G, LYS31G, LYS9F, MET1G, PHE57F, PHE64F, PRO10F, PRO142G, PRO69F, PRO93F, PRO98F, PRO98G, SER100F, SER100G, SER23G, SER63F, SER67F, SER84G, SER90F, SER90G, SER94F, SER97F, SER97G, THR108F, THR66F, TRP146G, TYR148G, VAL109F, VAL13F, VAL75G, VAL83G