3Q8V

crystal structure of staphylococcus aureus nucleoside diphosphate kinase complexed with udp

• Total interactions analyzed: 28
• Total true interactions: 19
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 85
  • Norm. En. per Res.: -4.083
• 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	-72.9659	-27.8471	-241.596	-342.4089	89	9	2	9532	2	26	26
A-C	0.0	0.0	-0.668	-0.668	7	0	0	156	0	2	4
A-D	-66.9303	-34.7288	-241.179	-342.838	87	7	2	9464	3	27	26
A-E	-81.9818	6.0396	-284.573	-360.5152	108	14	9	11103	0	19	13
A-F	0.0	0.0	-23.5236	-23.5236	16	2	0	883	0	6	4
B-C	-81.1598	5.9341	-279.497	-354.7226	107	15	9	10846	0	20	14
B-D	-65.0932	-36.9723	-256.46	-358.5254	89	15	2	9775	2	29	27
B-E	0.0	0.0	-23.9836	-23.9836	16	0	0	884	0	6	4
B-F	0.0	0.0	-0.7185	-0.7185	8	0	0	172	0	2	4
C-D	0.0	0.0	-25.1039	-25.1039	16	1	0	928	0	6	5
C-E	-63.6035	-42.1597	-245.746	-351.5092	87	8	2	9497	3	28	26
C-F	-58.5379	-34.836	-232.347	-325.7208	85	4	2	9098	2	29	26
D-E	0.0	0.0	-0.6139	-0.6139	8	0	0	149	0	2	4
D-F	-81.9811	6.9164	-287.52	-362.5847	107	14	9	11041	0	20	14
D-G	-12.5709	-13.5419	-5.7682	-31.881	19	5	0	443	0	6	5
D-H	-4.393	-16.9668	-23.4685	-44.8283	37	3	0	2021	1	15	24
E-F	-72.0447	-35.0865	-239.92	-347.0512	85	6	2	9519	2	28	26
F-G	0.0	0.0	-1.4349	-1.4349	8	0	0	136	0	0	4
G-H	-65.8919	-51.0896	-244.436	-361.4174	90	15	2	9738	3	27	25

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, GLY89A, GLY89B, GLY99A, GLY99B, HIS86B, ILE101A, ILE101B, ILE113A, ILE25B, ILE65A, ILE87B, ILE88B, LEU105A, LEU107A, LEU147B, LEU17A, LEU30B, LEU61A, LYS28B, LYS31B, LYS9A, MET1B, PHE57A, PHE64A, PRO10A, PRO142B, PRO56A, 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: ARG15A, ARG15C, ASN16A, ASN16C, GLN14A, LEU17A, LEU17C
• A-D: ALA12D, ALA145A, ALA68D, ALA80A, ALA96A, ALA96D, ARG102D, ARG111D, ARG143A, ARG15D, ARG24A, ARG24D, ARG27A, ARG27D, ARG85A, ASN112D, ASN16D, ASN59D, ASN82A, ASN92D, ASP104A, ASP104D, ASP11D, ASP144A, ASP60D, ASP79A, GLN14D, GLU149A, GLU20D, GLU26A, GLU76A, GLU78A, GLU95D, GLY103A, GLY103D, GLY106D, GLY110D, GLY29A, GLY77A, GLY89A, GLY99A, GLY99D, HIS86A, ILE101A, ILE101D, ILE113D, ILE25A, ILE65D, ILE87A, ILE88A, LEU105D, LEU107D, LEU147A, LEU17D, LEU30A, LEU61D, LYS28A, LYS31A, LYS9D, MET1A, PHE57D, PHE64D, PRO10D, PRO142A, PRO69D, PRO93D, PRO98A, PRO98D, SER100A, SER100D, SER23A, SER63D, SER67D, SER84A, SER90A, SER90D, SER94D, SER97A, SER97D, THR108D, THR66D, TRP146A, TYR148A, VAL109D, VAL13D, VAL75A, VAL83A
• A-E: ALA12A, ALA12E, ALA140A, ALA140E, ALA68A, ALA68E, ALA72A, ALA72E, ARG143A, ARG143E, ARG15A, ARG15E, ARG24A, ARG24E, ARG27A, ARG27E, ASN134A, ASN134E, ASN16A, ASN16E, ASP11A, ASP11E, ASP144A, ASP144E, GLN14A, GLN14E, GLN39A, GLN39E, GLU135A, GLU135E, GLU20A, GLU20E, GLU26A, GLU26E, GLY19A, GLY19E, GLY29A, GLY29E, GLY34A, GLY34E, GLY35A, GLY35E, ILE136A, ILE136E, ILE18A, ILE18E, ILE22A, ILE22E, ILE25A, ILE25E, ILE8A, ILE8E, LEU147A, LEU147E, LEU17A, LEU17E, LEU30A, LEU30E, LEU32A, LEU32E, LEU37A, LEU37E, LYS28A, LYS28E, LYS31A, LYS31E, LYS36A, LYS36E, MET38A, MET38E, MET73A, MET73E, PHE131A, PHE131E, PHE71A, PHE71E, PRO10A, PRO10E, PRO142A, PRO142E, PRO69A, PRO69E, SER138A, SER138E, SER141A, SER141E, SER23A, SER23E, SER67A, SER67E, THR137A, THR137E, TYR139A, TYR139E, VAL13A, VAL13E, VAL21A, VAL21E, VAL33A, VAL33E, VAL40A, VAL40E, VAL70A, VAL70E, VAL74A, VAL74E, VAL75A, VAL75E
• A-F: ALA140A, ALA140F, ALA145A, ALA145F, ARG143A, ARG143F, ASP144A, ASP144F, PRO142A, PRO142F, SER141A, SER141F, TRP146A, TRP146F, TYR139A, TYR139F
• B-C: ALA12B, ALA12C, ALA140B, ALA140C, ALA68B, ALA68C, ALA72B, ALA72C, ARG143B, ARG143C, ARG15B, ARG15C, ARG24B, ARG24C, ARG27B, ARG27C, ASN134B, ASN134C, ASN16B, ASN16C, ASP11B, ASP11C, ASP144B, ASP144C, GLN14B, GLN14C, GLN39B, GLN39C, GLU135B, GLU135C, GLU20B, GLU20C, GLU26B, GLU26C, GLY19B, GLY19C, GLY29B, GLY29C, GLY34B, GLY34C, GLY35B, GLY35C, ILE136B, ILE136C, ILE18B, ILE18C, ILE22B, ILE22C, ILE25B, ILE25C, ILE8B, ILE8C, LEU147B, LEU147C, LEU17B, LEU17C, LEU30B, LEU30C, LEU32B, LEU32C, LEU37B, LEU37C, LYS28B, LYS31B, LYS31C, LYS36B, LYS36C, MET38B, MET38C, MET73B, MET73C, PHE131B, PHE131C, PHE71B, PHE71C, PRO10B, PRO10C, PRO142B, PRO142C, PRO69B, PRO69C, SER138B, SER138C, SER141B, SER141C, SER23B, SER23C, SER67B, SER67C, THR137B, THR137C, TYR139B, TYR139C, VAL13B, VAL13C, VAL21B, VAL21C, VAL33B, VAL33C, VAL40B, VAL40C, VAL70B, VAL70C, VAL74B, VAL74C, VAL75B, VAL75C
• 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, GLY89B, 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, PRO56B, 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: ALA140B, ALA140E, ALA145B, ALA145E, ARG143B, ARG143E, ASP144B, ASP144E, PRO142B, PRO142E, SER141B, SER141E, TRP146B, TRP146E, TYR139B, TYR139E
• B-F: ARG15B, ARG15F, ASN16B, ASN16F, GLN14B, GLN14F, LEU17B, LEU17F
• C-D: ALA140C, ALA140D, ALA145C, ALA145D, ARG143C, ARG143D, ASP144C, ASP144D, PRO142C, PRO142D, SER141C, SER141D, TRP146C, TRP146D, TYR139C, TYR139D
• C-E: ALA12C, ALA145E, ALA68C, ALA80E, ALA96C, ALA96E, ARG102C, ARG111C, ARG143E, ARG15C, ARG24C, ARG24E, ARG27C, ARG27E, ARG85E, ASN112C, ASN16C, ASN59C, ASN82E, ASN92C, ASP104C, ASP104E, ASP11C, ASP144E, ASP60C, ASP79E, GLN14C, GLU149E, GLU20C, GLU26E, GLU76E, GLU78E, GLU95C, GLY103C, GLY103E, GLY106C, GLY110C, GLY29E, GLY77E, GLY89E, GLY99C, GLY99E, HIS86E, ILE101C, ILE101E, ILE113C, ILE25E, ILE62C, ILE65C, ILE87E, ILE88E, LEU105C, LEU107C, LEU147E, LEU17C, LEU30E, LEU61C, LYS28E, LYS31E, LYS9C, MET1E, PHE57C, PHE64C, PRO10C, PRO142E, PRO69C, PRO93C, PRO98C, PRO98E, SER100C, SER100E, SER23E, SER63C, SER67C, SER84E, SER90C, SER90E, SER94C, SER97C, SER97E, THR108C, THR66C, TRP146E, TYR148E, VAL109C, VAL13C, VAL83E
• C-F: ALA12F, ALA145C, ALA68F, ALA80C, ALA96C, ALA96F, ARG102F, ARG111F, ARG143C, ARG15F, ARG24C, ARG24F, ARG27C, ARG27F, ARG85C, ASN112F, ASN16F, ASN82C, ASN92F, ASP104C, ASP104F, ASP11F, ASP144C, ASP60F, ASP79C, GLN14F, GLU149C, GLU20F, GLU26C, GLU76C, GLU78C, GLU95F, GLY103C, GLY103F, GLY106F, GLY110F, GLY29C, GLY77C, GLY89C, GLY99C, GLY99F, HIS86C, ILE101C, ILE101F, ILE113F, ILE25C, ILE65F, ILE87C, ILE88C, LEU105F, LEU107F, LEU147C, LEU17F, LEU30C, LEU61F, LYS28C, LYS31C, LYS9F, MET1C, PHE57F, PHE64F, PRO10F, PRO142C, PRO69F, PRO93F, PRO98C, PRO98F, SER100C, SER100F, SER23C, SER63F, SER67F, SER84C, SER90C, SER90F, SER94F, SER97C, SER97F, THR108F, THR66F, TRP146C, TYR148C, VAL109F, VAL13F, VAL83C
• D-E: ARG15D, ARG15E, ASN16D, ASN16E, GLN14D, GLN14E, LEU17D, LEU17E
• D-F: ALA12D, ALA12F, ALA140D, ALA140F, ALA68D, ALA68F, ALA72D, ALA72F, ARG143D, ARG143F, ARG15D, ARG15F, ARG24D, ARG24F, ARG27D, ARG27F, ASN134D, ASN134F, ASN16D, ASN16F, ASP11D, ASP11F, ASP144D, ASP144F, GLN14D, GLN14F, GLN39D, GLN39F, GLU135D, GLU135F, GLU20D, GLU20F, GLU26D, GLU26F, GLY19D, GLY19F, GLY29D, GLY29F, GLY34D, GLY34F, GLY35D, GLY35F, ILE136D, ILE136F, ILE18D, ILE18F, ILE22D, ILE22F, ILE25D, ILE25F, ILE8D, ILE8F, LEU147D, LEU147F, LEU17D, LEU17F, LEU30D, LEU30F, LEU32D, LEU32F, LEU37D, LEU37F, LYS28F, LYS31D, LYS31F, LYS36D, LYS36F, MET38D, MET38F, MET73D, MET73F, PHE131D, PHE131F, PHE71D, PHE71F, PRO10D, PRO10F, PRO142D, PRO142F, PRO69D, PRO69F, SER138D, SER138F, SER141D, SER141F, SER23D, SER23F, SER67D, SER67F, THR137D, THR137F, TYR139D, TYR139F, VAL13D, VAL13F, VAL21D, VAL21F, VAL33D, VAL33F, VAL40D, VAL40F, VAL70D, VAL70F, VAL74D, VAL74F, VAL75D, VAL75F
• D-G: ALA96G, ARG3D, ARG85G, ASN128D, ASN134D, ASN92G, GLU133D, GLU2D, GLU76D, GLU95G, HIS86G, MET1D, PRO98G, SER100G, SER138D, SER90G, SER94G, SER97G, THR91G
• D-H: ALA123D, ALA96H, ARG102H, ARG125D, ARG3D, ARG85H, ASN128D, ASN82H, ASN92H, ASP118H, GLU121D, GLU124D, GLU126D, GLU133D, GLU2D, GLU51D, GLU95H, GLY89H, HIS48D, HIS86H, ILE127D, LEU120D, LEU129D, LYS55H, PRO98H, SER100H, SER119D, SER119H, SER122D, SER90H, SER94H, SER97H, THR47D, THR91H, TRP130D, VAL109H, VAL81H
• E-F: ALA12E, ALA145F, ALA68E, ALA80F, ALA96E, ALA96F, ARG102E, 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, VAL83F
• F-G: ARG85G, ASN82G, GLN39F, GLU121G, LEU120G, MET42F, PRO41F, SER119G
• G-H: ALA12G, ALA145H, ALA68G, ALA80H, ALA96G, ALA96H, ARG102G, ARG111G, ARG143H, ARG15G, ARG24G, ARG24H, ARG27G, ARG27H, ARG85H, ASN112G, ASN16G, ASN59G, ASN82H, ASN92G, ASP104G, ASP104H, ASP11G, ASP144H, ASP60G, ASP79H, GLN14G, GLU149H, GLU20G, GLU26H, GLU76H, GLU78H, GLU95G, GLY103G, GLY103H, GLY106G, GLY110G, GLY29H, GLY77H, GLY89H, GLY99G, GLY99H, HIS86H, ILE101G, ILE101H, ILE113G, ILE25H, ILE62G, ILE65G, ILE87H, ILE88H, LEU105G, LEU107G, LEU147H, LEU17G, LEU30H, LEU61G, LYS28H, LYS31H, LYS9G, MET1H, PHE57G, PHE64G, PRO10G, PRO142H, PRO56G, PRO69G, PRO93G, PRO98G, PRO98H, SER100G, SER100H, SER23H, SER63G, SER67G, SER84H, SER90G, SER90H, SER94G, SER97G, SER97H, THR108G, THR66G, TRP146H, TYR148H, TYR58G, VAL109G, VAL13G, VAL75H, VAL83H