3Q89

crystal structure of staphylococcus aureus nucleoside diphosphate kinase complexed with cdp

• Total interactions analyzed: 28
• Total true interactions: 20
• Strongest Interaction:
  • Chains: B-E
  • Int. Res.: 84
  • Norm. En. per Res.: -3.8745
• 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	-35.2847	-37.8655	-247.156	-320.3062	90	6	2	9590	2	28	26
A-C	0.0	0.0	-0.8307	-0.8307	8	0	0	170	0	2	4
A-D	-56.9725	6.3993	-298.049	-348.6223	108	14	9	11255	0	19	13
A-E	-46.2283	-36.9564	-224.655	-307.8397	86	5	2	9165	1	26	26
A-F	0.0	0.0	-24.2828	-24.2828	16	0	0	907	0	6	4
B-C	-66.2859	6.2847	-286.197	-346.1982	107	10	9	10993	0	20	13
B-D	0.0	0.0	-25.4357	-25.4357	16	0	0	945	0	6	4
B-E	-50.2392	-37.003	-238.214	-325.4562	84	8	2	9244	1	25	26
B-F	0.0	0.0	-0.8221	-0.8221	8	0	0	172	0	2	4
C-D	-21.9866	-32.2178	-232.342	-286.5464	83	4	1	9118	1	27	26
C-E	0.0	0.0	-24.0735	-24.0735	16	2	0	992	0	6	4
C-F	-47.5524	-40.7282	-231.968	-320.2487	86	4	1	9209	2	27	26
C-H	-10.1343	-7.9024	-15.7282	-33.7649	25	1	0	690	0	7	8
D-E	0.0	0.0	-0.851	-0.851	8	0	0	166	0	2	4
D-F	-47.7812	-38.5495	-212.051	-298.3817	85	6	2	9184	1	24	26
D-H	-8.3341	9.7336	-15.7963	-14.3968	24	3	0	950	0	9	10
E-F	-57.2135	1.1	-291.739	-347.8525	107	10	9	11104	0	20	14
E-G	-15.4228	-9.0639	1.3417	-23.1449	17	3	0	357	0	6	5
F-G	0.0	0.0	-0.1636	-0.1636	7	0	0	55	0	0	4
F-H	-3.6459	-25.8272	-12.5629	-42.036	26	0	0	573	2	9	11

Interface residues

• A-B: ALA12A, ALA145B, ALA68A, ALA80B, ALA96A, ALA96B, ARG102A, ARG111A, ARG143B, ARG15A, ARG24A, ARG24B, ARG27A, ARG27B, ARG85B, ASN112A, ASN16A, ASN59A, 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, ILE62A, 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, TYR58A, VAL109A, VAL13A, VAL83B
• A-C: ARG15A, ARG15C, ASN16A, ASN16C, GLN14A, GLN14C, LEU17A, LEU17C
• 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, TYR139A, TYR139D, VAL13A, VAL13D, VAL21A, VAL21D, VAL33A, VAL33D, VAL40A, VAL40D, VAL70A, VAL70D, VAL74A, VAL74D, VAL75A, VAL75D
• A-E: ALA12E, ALA145A, ALA68E, ALA80A, ALA96A, ALA96E, 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, VAL75A, VAL83A
• 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: ALA140B, ALA140D, ALA145B, ALA145D, ARG143B, ARG143D, ASP144B, ASP144D, PRO142B, PRO142D, SER141B, SER141D, TRP146B, TRP146D, TYR139B, TYR139D
• B-E: ALA12B, ALA145E, ALA68B, ALA80E, ALA96B, ALA96E, ARG102B, 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, PHE64B, PRO10B, PRO142E, PRO69B, PRO93B, PRO98B, PRO98E, SER100B, SER100E, 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: ALA12C, ALA145D, ALA68C, ALA80D, ALA96C, ALA96D, ARG102C, ARG111C, ARG143D, ARG15C, ARG24C, ARG24D, ARG27C, ARG27D, ARG85D, ASN112C, ASN16C, ASN82D, ASN92C, ASP104C, ASP104D, ASP11C, ASP144D, ASP60C, ASP79D, GLN14C, GLU149D, GLU20C, GLU26D, GLU76D, GLU78D, GLU95C, GLY103C, GLY103D, GLY106C, GLY110C, GLY29D, GLY77D, GLY89D, GLY99C, GLY99D, HIS86D, ILE101C, ILE101D, ILE113C, ILE25D, ILE65C, ILE87D, ILE88D, LEU105C, LEU107C, LEU147D, LEU17C, LEU30D, LYS28D, LYS31D, LYS9C, MET1D, PHE64C, PRO10C, PRO142D, PRO69C, PRO93C, PRO98C, PRO98D, SER100C, SER100D, SER23D, SER63C, SER67C, SER84D, SER90C, SER90D, SER94C, SER97C, SER97D, THR108C, THR66C, TRP146D, TYR148D, VAL109C, VAL13C, VAL83D
• C-E: ALA140C, ALA140E, ALA145C, ALA145E, ARG143C, ARG143E, ASP144C, ASP144E, PRO142C, PRO142E, SER141C, SER141E, TRP146C, TRP146E, TYR139C, TYR139E
• 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, ILE62F, 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
• C-H: ALA96C, ARG102C, ARG85C, ASN132H, ASN82C, ASN92C, ASP79C, GLN53H, GLU43H, GLU46H, GLU95C, GLY50H, GLY89C, HIS86C, LEU129H, LEU44H, MET42H, PRO41H, SER90C, SER94C, SER97C, THR47H, THR91C, TYR58H, VAL83C
• D-E: ARG15D, ARG15E, ASN16D, ASN16E, GLN14D, GLN14E, LEU17D, LEU17E
• D-F: ALA12D, ALA145F, ALA68D, ALA80F, ALA96D, ALA96F, ARG102D, ARG111D, ARG143F, ARG15D, ARG24D, ARG24F, ARG27D, ARG27F, ARG85F, ASN112D, ASN16D, 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, VAL83F
• D-H: ALA96D, ARG125H, ARG3H, ARG85D, ASN128H, ASN132H, ASN134H, ASN82D, ASN92D, ASP118D, GLU124H, GLU133H, GLU135H, GLU95D, GLY89D, HIS86D, ILE127H, ILE136H, PRO98D, SER119D, SER90D, SER94D, SER97D, THR91D
• 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, 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, VAL75E, VAL75F
• E-G: ARG3E, ARG85G, ASN128E, ASN134E, ASN92G, GLU133E, GLU2E, GLU76E, GLU95G, HIS86G, MET1E, PRO98G, SER138E, SER90G, SER94G, SER97G, THR91G
• F-G: ARG85G, GLN39F, GLU121G, LEU120G, MET42F, SER119G, SER63F
• F-H: ALA96F, ARG125H, ARG85F, ASN128H, ASN82F, ASN92F, ASP118F, GLN53H, GLU121H, GLU124H, GLU46H, GLU51H, GLU95F, GLY50H, GLY54H, GLY89F, HIS52H, HIS86F, LEU120H, SER119H, SER90F, SER94F, SER97F, THR47H, THR91F, TYR49H