2AZ3

structure of a halophilic nucleoside diphosphate kinase from halobacterium salinarum in complex with cdp

• Total interactions analyzed: 36
• Total true interactions: 21
• Strongest Interaction:
  • Chains: H-I
  • Int. Res.: 82
  • Norm. En. per Res.: -3.6085
• Hub Node: D(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	-15.9596	3.9388	-228.19	-240.2108	84	9	0	7917	0	26	22
A-C	-31.9824	-2.2971	-221.016	-255.2955	81	5	0	7947	0	27	23
B-C	-35.6555	-4.7603	-227.044	-267.4598	83	7	1	7998	0	28	25
B-F	-17.8755	-20.4339	-62.8642	-101.1736	34	3	0	2631	2	27	41
C-D	0.0	16.0935	-14.1624	1.9311	26	2	0	861	0	38	48
C-F	0.0	8.0969	-2.0354	6.0615	11	0	0	199	0	9	16
D-E	-23.7032	-28.6408	-221.112	-273.456	81	9	0	7902	1	26	26
D-F	-26.6331	-3.1594	-213.267	-243.0595	82	9	0	8132	2	27	25
D-G	0.0	5.932	-11.8953	-5.9633	14	0	1	526	0	2	4
D-H	0.0	0.0	-0.0105	-0.0105	4	0	0	5	0	2	3
D-I	-68.9269	17.1266	-322.942	-374.7423	106	18	5	11791	0	40	38
E-F	-13.9505	-7.8838	-223.773	-245.6073	84	6	0	8094	3	26	24
E-G	0.0	0.0	-0.0128	-0.0128	3	0	0	3	0	2	3
E-H	-64.6918	15.0312	-334.551	-384.2116	108	20	5	12297	1	36	40
E-I	0.0	6.9267	-9.6142	-2.6875	14	0	1	511	0	2	5
F-G	-53.8866	16.8061	-319.048	-356.1285	108	23	5	11689	0	38	39
F-H	0.0	4.1766	-10.814	-6.6374	14	0	1	533	0	2	4
F-I	0.0	0.0	-0.0086	-0.0086	2	0	0	2	0	2	4
G-H	-41.61	-21.892	-202.693	-266.195	83	12	0	7701	0	27	26
G-I	-14.9493	4.1384	-208.38	-219.1909	83	15	0	7944	1	26	24
H-I	-44.9851	-22.4108	-228.498	-295.894	82	8	0	8110	1	27	25

Interface residues

• A-B: ALA100A, ALA100B, ALA101A, ALA101B, ALA149B, ALA151B, ALA82B, ALA84B, ALA97A, ARG106A, ARG147B, ARG19A, ARG28A, ARG28B, ARG43A, ARG86B, ARG89B, ASN111A, ASN116A, ASP108A, ASP108B, ASP112A, ASP15A, ASP24A, ASP5B, ASP83B, ASP96A, ASP99A, GLN18A, GLN87B, GLN90B, GLN98A, GLU155B, GLU30B, GLU6B, GLU80B, GLY103A, GLY103B, GLY107A, GLY107B, GLY110A, GLY114A, GLY16A, GLY20A, GLY33B, GLY64A, GLY72A, GLY81B, GLY93B, HIS115A, ILE105A, ILE105B, ILE69A, LEU113A, LEU117A, LEU21A, LEU29B, LEU34B, LEU65A, LEU91B, LYS13A, LYS32B, LYS35B, MET92B, PHE61A, PHE68A, PRO102A, PRO102B, PRO14A, PRO73A, SER150B, SER67A, SER71A, THR104A, THR104B, THR27B, THR31B, THR70A, TRP152B, TYR109A, TYR154B, VAL153B, VAL17A, VAL88B
• A-C: ALA100C, ALA101A, ALA101C, ALA149A, ALA151A, ALA82A, ALA84A, ALA97C, ARG106C, ARG147A, ARG19C, ARG28A, ARG28C, ARG43C, ARG86A, ARG89A, ASN111C, ASN116C, ASP108A, ASP108C, ASP112C, ASP15C, ASP24C, ASP83A, ASP96C, ASP99C, GLN18C, GLN87A, GLN90A, GLN98C, GLU155A, GLU30A, GLU6A, GLU80A, GLY103A, GLY103C, GLY107A, GLY107C, GLY110C, GLY114C, GLY16C, GLY20C, GLY33A, GLY64C, GLY72C, GLY81A, GLY93A, HIS115C, ILE105A, ILE105C, ILE69C, LEU113C, LEU117C, LEU21C, LEU29A, LEU34A, LEU65C, LEU91A, LYS13C, LYS32A, MET92A, PHE61C, PHE68C, PRO102A, PRO102C, PRO14C, PRO73C, SER150A, SER67C, SER71C, THR104A, THR104C, THR27A, THR31A, THR70C, TRP152A, TYR109C, TYR154A, VAL153A, VAL17C, VAL88A
• B-C: ALA100B, ALA101B, ALA101C, ALA149C, ALA151C, ALA82C, ALA84C, ALA97B, ARG106B, ARG147C, ARG19B, ARG28B, ARG28C, ARG43B, ARG86C, ARG89C, ASN111B, ASN116B, ASP108B, ASP108C, ASP112B, ASP156C, ASP15B, ASP83C, ASP96B, ASP99B, GLN18B, GLN87C, GLN90C, GLN98B, GLU155C, GLU30C, GLU6C, GLU80C, GLY103B, GLY103C, GLY107B, GLY107C, GLY110B, GLY114B, GLY16B, GLY20B, GLY33C, GLY64B, GLY72B, GLY81C, GLY93C, HIS115B, HIS4C, ILE105B, ILE105C, ILE69B, LEU113B, LEU117B, LEU21B, LEU29C, LEU34C, LEU65B, LEU91C, LYS13B, LYS32C, LYS35C, MET92C, PHE61B, PHE68B, PRO102B, PRO102C, PRO14B, PRO73B, SER150C, SER67B, SER71B, THR104B, THR104C, THR27C, THR31C, THR70B, TRP152C, TYR109B, TYR154C, VAL153C, VAL17B, VAL88C
• B-F: ALA100B, ALA128F, ALA54F, ALA94B, ALA97B, ARG131F, ARG89B, ASN116B, ASP125F, ASP58B, ASP58F, ASP96B, ASP99B, GLN98B, GLU51F, GLU55B, GLU55F, GLU57F, GLY114B, HIS50F, HIS52F, HIS56B, HIS56F, LEU113B, LYS59B, LYS59F, PHE61B, PHE61F, PHE62B, PHE62F, PRO60B, PRO60F, THR95B, TYR53F
• C-D: ALA54C, ALA82D, ARG131C, ARG86D, ASP125C, ASP125D, ASP58C, ASP83D, GLN87D, GLN90D, GLU124C, GLU124D, GLU126C, GLU126D, GLU130C, GLU130D, GLU51C, GLU55C, GLU57C, GLU6D, GLY127C, GLY127D, HIS123D, HIS4D, HIS56C, TYR53C
• C-F: ARG86C, ASP83C, ASP96F, ASP99F, GLN87C, GLN90C, GLN98F, GLU126C, LYS59F, PHE61F, PRO60F
• D-E: ALA100D, ALA101D, ALA101E, ALA149E, ALA151E, ALA82E, ALA84E, ALA97D, ARG106D, ARG147E, ARG19D, ARG28D, ARG28E, ARG43D, ARG86E, ARG89E, ASN111D, ASN116D, ASP108D, ASP108E, ASP112D, ASP15D, ASP24D, ASP83E, ASP96D, ASP99D, GLN18D, GLN87E, GLN90E, GLN98D, GLU155E, GLU30E, GLU6E, GLU80E, GLY103D, GLY103E, GLY107D, GLY107E, GLY110D, GLY114D, GLY16D, GLY33E, GLY64D, GLY72D, GLY81E, GLY93E, HIS115D, HIS4E, ILE105D, ILE105E, ILE69D, LEU113D, LEU117D, LEU21D, LEU29E, LEU34E, LEU91E, LYS13D, LYS32E, LYS35E, MET92E, PHE68D, PRO102D, PRO102E, PRO14D, PRO73D, SER150E, SER67D, SER71D, THR104D, THR104E, THR27E, THR31E, THR70D, THR85E, TRP152E, TYR109D, TYR154E, VAL153E, VAL17D, VAL88E
• D-F: ALA100F, ALA101D, ALA101F, ALA149D, ALA151D, ALA82D, ALA84D, ALA97F, ARG106F, ARG147D, ARG19F, ARG28D, ARG28F, ARG86D, ARG89D, ASN111F, ASN116F, ASP108D, ASP108F, ASP112F, ASP148D, ASP15F, ASP24F, ASP83D, ASP96F, ASP99F, GLN18F, GLN87D, GLN90D, GLN98F, GLU155D, GLU30D, GLU6D, GLU80D, GLY103D, GLY103F, GLY107D, GLY107F, GLY110F, GLY114F, GLY16F, GLY33D, GLY64F, GLY72F, GLY81D, GLY93D, HIS115F, HIS4D, ILE105D, ILE105F, ILE69F, LEU113F, LEU117F, LEU21F, LEU29D, LEU34D, LEU65F, LEU91D, LYS13F, LYS32D, LYS35D, MET92D, PHE61F, PHE68F, PRO102D, PRO102F, PRO14F, PRO73F, SER150D, SER67F, SER71F, THR104D, THR104F, THR27D, THR31D, THR70F, TRP152D, TYR109F, TYR154D, VAL153D, VAL17F, VAL88D
• D-G: ALA149D, ALA149G, ALA151D, ALA151G, ARG147D, ARG147G, ASP146D, ASP146G, ASP148D, ASP148G, TRP145D, TRP145G, TRP152D, TRP152G
• D-H: ARG19D, ARG19H, GLY20D, GLY20H
• D-I: ALA149D, ALA149I, ALA151D, ALA76D, ALA76I, ARG147D, ARG147I, ARG19D, ARG19I, ARG28D, ARG28I, ARG43D, ARG43I, ARG7D, ARG7I, ASP140D, ASP140I, ASP144D, ASP144I, ASP146D, ASP146I, ASP148D, ASP148I, ASP15I, ASP24D, ASP24I, GLN18D, GLN18I, GLU141D, GLU141I, GLU30D, GLU30I, GLY16D, GLY16I, GLY20D, GLY20I, GLY23D, GLY23I, GLY33I, GLY38D, GLY38I, GLY39D, GLY39I, GLY72D, GLY72I, ILE22D, ILE22I, ILE25D, ILE25I, ILE44D, ILE44I, LEU142D, LEU142I, LEU21D, LEU21I, LEU29D, LEU29I, LEU34D, LEU34I, LYS35D, LYS35I, LYS40D, LYS40I, MET36D, MET36I, MET42D, MET42I, MET77D, MET77I, PHE137D, PHE137I, PHE41D, PHE41I, PHE75D, PHE75I, PRO14D, PRO14I, PRO73D, PRO73I, SER150D, SER150I, SER71D, SER71I, THR27D, THR27I, THR31D, THR31I, TRP145D, TRP145I, TRP79D, TRP79I, TYR109I, VAL12D, VAL12I, VAL143D, VAL143I, VAL17D, VAL17I, VAL26D, VAL26I, VAL37D, VAL37I, VAL74D, VAL74I, VAL78D, VAL78I
• E-F: ALA100E, ALA100F, ALA101E, ALA101F, ALA149F, ALA151F, ALA82F, ALA84F, ALA97E, ARG106E, ARG147F, ARG19E, ARG28E, ARG28F, ARG43E, ARG86F, ARG89F, ASN111E, ASN116E, ASP108E, ASP108F, ASP112E, ASP15E, ASP24E, ASP5F, ASP83F, ASP96E, ASP99E, GLN18E, GLN87F, GLN90F, GLN98E, GLU155F, GLU30F, GLU6F, GLU80F, GLY103E, GLY103F, GLY107E, GLY107F, GLY110E, GLY114E, GLY16E, GLY33F, GLY64E, GLY72E, GLY81F, GLY93F, HIS115E, ILE105E, ILE105F, ILE69E, LEU113E, LEU117E, LEU21E, LEU29F, LEU34F, LEU65E, LEU91F, LYS13E, LYS32F, LYS35F, MET92F, PHE61E, PHE68E, PRO102E, PRO102F, PRO14E, PRO73E, SER150F, SER67E, SER71E, THR104E, THR104F, THR27F, THR31F, THR70E, THR85F, TRP152F, TYR109E, TYR154F, VAL153F, VAL17E, VAL88F
• E-G: ARG19E, ARG19G, GLY20E
• E-H: ALA149E, ALA149H, ALA151E, ALA76E, ALA76H, ARG147E, ARG147H, ARG19E, ARG19H, ARG28E, ARG28H, ARG43E, ARG43H, ARG7E, ARG7H, ASP138E, ASP140E, ASP140H, ASP144E, ASP144H, ASP146E, ASP146H, ASP148E, ASP148H, ASP15H, ASP24E, ASP24H, GLN18E, GLN18H, GLU141E, GLU141H, GLU30E, GLU30H, GLY16E, GLY16H, GLY20E, GLY20H, GLY23E, GLY23H, GLY33E, GLY33H, GLY38E, GLY38H, GLY39E, GLY39H, GLY72E, GLY72H, ILE22E, ILE22H, ILE25E, ILE25H, ILE44E, LEU142E, LEU142H, LEU21E, LEU21H, LEU29E, LEU29H, LEU34E, LEU34H, LYS35E, LYS35H, LYS40E, LYS40H, MET36E, MET36H, MET42E, MET42H, MET77E, MET77H, PHE136E, PHE137E, PHE137H, PHE41E, PHE41H, PHE75E, PHE75H, PRO14E, PRO14H, PRO73E, PRO73H, SER150E, SER150H, SER71E, SER71H, THR27E, THR27H, THR31E, THR31H, TRP145E, TRP145H, TRP79E, TRP79H, TYR109H, VAL12E, VAL12H, VAL143E, VAL143H, VAL17E, VAL17H, VAL26E, VAL26H, VAL37E, VAL37H, VAL74E, VAL74H, VAL78E, VAL78H
• E-I: ALA149E, ALA149I, ALA151E, ALA151I, ARG147E, ARG147I, ASP146E, ASP146I, ASP148E, ASP148I, TRP145E, TRP145I, TRP152E, TRP152I
• F-G: ALA149F, ALA149G, ALA151F, ALA151G, ALA76F, ALA76G, ARG147F, ARG147G, ARG19F, ARG19G, ARG28F, ARG28G, ARG43F, ARG43G, ARG7F, ARG7G, ASP140F, ASP140G, ASP144F, ASP144G, ASP146F, ASP146G, ASP148F, ASP148G, ASP15F, ASP24F, ASP24G, GLN18F, GLN18G, GLU141F, GLU141G, GLU30F, GLU30G, GLY16F, GLY16G, GLY20F, GLY20G, GLY23F, GLY23G, GLY33F, GLY33G, GLY38F, GLY38G, GLY39F, GLY39G, GLY72F, GLY72G, HIS4F, ILE22F, ILE22G, ILE25F, ILE25G, ILE44F, LEU142F, LEU142G, LEU21F, LEU21G, LEU29F, LEU29G, LEU34F, LEU34G, LYS35F, LYS35G, LYS40F, LYS40G, MET36F, MET36G, MET42F, MET42G, MET77F, MET77G, PHE137F, PHE137G, PHE41F, PHE41G, PHE75F, PHE75G, PRO14F, PRO14G, PRO73F, PRO73G, SER150F, SER150G, SER71F, SER71G, THR27F, THR27G, THR31F, THR31G, TRP145F, TRP145G, TRP79F, TRP79G, TYR109G, VAL12F, VAL12G, VAL143F, VAL143G, VAL17F, VAL17G, VAL26F, VAL26G, VAL37F, VAL37G, VAL74F, VAL74G, VAL78F, VAL78G
• F-H: ALA149F, ALA149H, ALA151F, ALA151H, ARG147F, ARG147H, ASP146F, ASP146H, ASP148F, ASP148H, TRP145F, TRP145H, TRP152F, TRP152H
• F-I: ARG19F, ARG19I
• G-H: ALA100G, ALA100H, ALA101G, ALA101H, ALA149H, ALA151H, ALA82H, ALA84H, ALA94H, ALA97G, ARG106G, ARG147H, ARG19G, ARG28G, ARG28H, ARG43G, ARG86H, ARG89H, ASN111G, ASN116G, ASP108G, ASP108H, ASP112G, ASP15G, ASP24G, ASP5H, ASP83H, ASP96G, ASP99G, GLN18G, GLN87H, GLN90H, GLN98G, GLU155H, GLU30H, GLU6H, GLU80H, GLY103G, GLY103H, GLY107G, GLY107H, GLY110G, GLY114G, GLY16G, GLY33H, GLY64G, GLY72G, GLY81H, GLY93H, HIS115G, ILE105G, ILE105H, ILE69G, LEU113G, LEU117G, LEU21G, LEU29H, LEU34H, LEU91H, LYS13G, LYS32H, LYS35H, MET92H, PHE68G, PRO102G, PRO102H, PRO14G, PRO73G, SER150H, SER67G, SER71G, THR104G, THR104H, THR27H, THR31H, THR70G, THR85H, TRP152H, TYR109G, TYR154H, VAL153H, VAL17G, VAL88H
• G-I: ALA100G, ALA100I, ALA101G, ALA101I, ALA149G, ALA151G, ALA82G, ALA84G, ALA94G, ALA97I, ARG106I, ARG147G, ARG19I, ARG28G, ARG28I, ARG43I, ARG86G, ARG89G, ASN111I, ASN116I, ASP108G, ASP108I, ASP112I, ASP15I, ASP24I, ASP5G, ASP83G, ASP96I, ASP99I, GLN18I, GLN87G, GLN90G, GLN98I, GLU155G, GLU30G, GLU6G, GLU80G, GLY103G, GLY103I, GLY107I, GLY110I, GLY114I, GLY16I, GLY33G, GLY64I, GLY72I, GLY81G, GLY93G, HIS115I, ILE105G, ILE105I, ILE69I, LEU113I, LEU117I, LEU21I, LEU29G, LEU34G, LEU65I, LEU91G, LYS13I, LYS32G, LYS35G, MET92G, PHE61I, PHE68I, PRO102G, PRO102I, PRO14I, PRO73I, SER150G, SER67I, SER71I, THR104G, THR104I, THR27G, THR31G, THR70I, TRP152G, TYR109I, TYR154G, VAL153G, VAL17I, VAL88G
• H-I: ALA100H, ALA101H, ALA101I, ALA149I, ALA151I, ALA82I, ALA84I, ALA97H, ARG106H, ARG147I, ARG19H, ARG28H, ARG28I, ARG86I, ARG89I, ASN111H, ASN116H, ASP108H, ASP108I, ASP112H, ASP148I, ASP15H, ASP24H, ASP83I, ASP96H, ASP99H, GLN18H, GLN87I, GLN90I, GLN98H, GLU155I, GLU30I, GLU6I, GLU80I, GLY103H, GLY103I, GLY107H, GLY110H, GLY114H, GLY16H, GLY20H, GLY33I, GLY64H, GLY72H, GLY81I, GLY93I, HIS115H, ILE105H, ILE105I, ILE69H, LEU113H, LEU117H, LEU21H, LEU29I, LEU34I, LEU65H, LEU91I, LYS13H, LYS32I, LYS35I, MET92I, PHE61H, PHE68H, PRO102H, PRO102I, PRO14H, PRO73H, SER150I, SER67H, SER71H, THR104H, THR104I, THR27I, THR31I, THR70H, THR85I, TRP152I, TYR109H, TYR154I, VAL153I, VAL17H, VAL88I