3T80

crystal structure of 2-c-methyl-d-erythritol 2,4-cyclodiphosphate synthase from salmonella typhimurium bound to cytidine

• Total interactions analyzed: 15
• Total true interactions: 9
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 115
  • Norm. En. per Res.: -3.2229
• Hub Node: A(4)

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	-51.7195	-12.0921	-267.803	-331.6146	110	7	10	10772	5	33	32
A-C	-60.7846	-32.5413	-277.313	-370.6389	115	11	10	11094	5	36	32
A-D	0.0	0.0	-0.0565	-0.0565	3	0	0	27	0	2	1
A-F	-28.7448	21.0445	-115.905	-123.6053	54	6	0	5286	0	7	20
B-C	-52.1914	-29.5255	-264.165	-345.882	110	9	9	10899	6	36	33
B-F	0.0	0.0	-0.0188	-0.0188	2	0	0	12	0	1	0
D-E	-51.5899	-33.2777	-272.591	-357.4586	111	12	10	11051	6	37	34
D-F	-59.4709	-4.8794	-265.163	-329.5133	113	10	9	11034	3	35	32
E-F	-48.4675	-35.2045	-240.175	-323.847	107	11	8	10049	5	33	31

Interface residues

• A-B: ALA0B, ALA100A, ALA11B, ALA131A, ALA147A, ALA147B, ALA150A, ALA150B, ALA152A, ALA152B, ALA33B, ALA43B, ALA47A, ALA47B, ALA51A, ALA51B, ALA52B, ALA53B, ARG113A, ARG142A, ARG142B, ARG2A, ARG2B, ASN128A, ASN93A, ASP125A, ASP46B, ASP56B, ASP8B, ASP95A, CYS122A, CYS148A, GLU126A, GLU135A, GLU144B, GLU149A, GLU149B, GLY138A, GLY138B, GLY141A, GLY143B, GLY145B, GLY37B, GLY4A, GLY4B, GLY50B, GLY55B, GLY58B, GLY6A, GLY6B, GLY92A, HIS10B, HIS123A, HIS34B, HIS42B, HIS5A, HIS5B, ILE109A, ILE146B, ILE3A, ILE3B, ILE57B, ILE98A, ILE99A, ILE99B, LEU106A, LEU137A, LEU153A, LEU153B, LEU154A, LEU154B, LEU31B, LEU32B, LEU44B, LEU48B, LEU49B, LEU54B, LEU91A, LYS130A, LYS136A, LYS156B, LYS59B, LYS87B, MET124A, MET155A, MET1A, MET1B, PHE12B, PHE139A, PHE139B, PHE7A, PHE7B, PRO110A, SER35B, THR132A, THR133A, THR134A, THR140A, THR140B, THR45B, THR97A, TYR89B, VAL127A, VAL129A, VAL151A, VAL151B, VAL39B, VAL94A, VAL96A, VAL9B
• A-C: ALA0A, ALA100C, ALA11A, ALA131C, ALA147A, ALA147C, ALA150A, ALA150C, ALA152A, ALA152C, ALA33A, ALA43A, ALA47A, ALA47C, ALA51A, ALA51C, ALA52A, ALA53A, ARG113C, ARG142A, ARG142C, ARG2A, ARG2C, ASN128C, ASN93C, ASP125C, ASP46A, ASP56A, ASP63A, ASP8A, ASP95C, CYS122C, CYS148A, CYS148C, GLU126C, GLU135C, GLU144A, GLU149A, GLU149C, GLY138A, GLY138C, GLY141C, GLY143A, GLY145A, GLY37A, GLY4A, GLY4C, GLY50A, GLY55A, GLY58A, GLY6A, GLY6C, GLY92C, HIS10A, HIS123C, HIS34A, HIS42A, HIS5A, HIS5C, ILE109C, ILE146A, ILE3A, ILE3C, ILE57A, ILE98C, ILE99C, LEU106C, LEU137C, LEU153A, LEU153C, LEU154A, LEU154C, LEU31A, LEU32A, LEU48A, LEU49A, LEU54A, LEU60A, LEU91C, LYS104C, LYS130C, LYS136C, LYS156A, LYS59A, LYS87A, MET105C, MET124C, MET155A, MET155C, MET1A, MET1C, PHE12A, PHE139A, PHE139C, PHE7A, PHE7C, PRO62A, SER35A, THR132C, THR133C, THR134C, THR140A, THR140C, THR45A, THR64A, THR97C, TYR89A, VAL127C, VAL129C, VAL151A, VAL151C, VAL39A, VAL94C, VAL96C, VAL9A
• A-D: LYS59D, PRO26A, TYR27A
• A-F: ARG113A, ARG113F, ARG24A, ARG24F, ARG74A, ARG74F, GLN111A, GLN111F, GLU118A, GLU118F, GLY22A, GLY22F, HIS108A, HIS108F, HIS123A, HIS123F, ILE109A, ILE109F, ILE18A, ILE18F, ILE19A, ILE19F, ILE20A, ILE20F, ILE25A, ILE25F, LEU106A, LEU106F, LYS104A, LYS104F, MET105A, MET105F, MET112A, MET112F, MET124A, MET124F, PHE115A, PHE115F, PRO103A, PRO103F, PRO107A, PRO107F, PRO110A, PRO110F, PRO17A, PRO17F, PRO26A, PRO26F, TYR27A, TYR27F, VAL114A, VAL114F, VAL23A, VAL23F
• B-C: ALA0C, ALA100B, ALA11C, ALA131B, ALA147B, ALA147C, ALA150B, ALA150C, ALA152B, ALA152C, ALA33C, ALA43C, ALA47B, ALA47C, ALA51B, ALA51C, ALA52C, ALA53C, ARG113B, ARG142B, ARG142C, ARG2B, ARG2C, ASN128B, ASN93B, ASP125B, ASP46C, ASP56C, ASP8C, ASP95B, CYS148B, CYS148C, GLU126B, GLU135B, GLU144C, GLU149B, GLU149C, GLY138B, GLY138C, GLY141B, GLY143C, GLY145C, GLY37C, GLY4B, GLY4C, GLY50C, GLY55C, GLY58C, GLY6C, GLY92B, HIS10C, HIS123B, HIS34C, HIS42C, HIS5B, HIS5C, ILE109B, ILE146C, ILE3B, ILE3C, ILE57C, ILE98B, ILE99B, ILE99C, LEU106B, LEU137B, LEU153B, LEU153C, LEU154B, LEU154C, LEU31C, LEU32C, LEU48C, LEU49C, LEU54C, LEU60C, LEU91B, LYS130B, LYS136B, LYS156C, LYS59C, LYS87C, MET105B, MET124B, MET155B, MET1B, MET1C, PHE12C, PHE139B, PHE139C, PHE7B, PHE7C, PRO62C, SER35C, THR132B, THR133B, THR134B, THR140B, THR140C, THR45C, THR97B, TYR89C, VAL127B, VAL129B, VAL151B, VAL151C, VAL39C, VAL94B, VAL96B, VAL9C
• B-F: LYS59B, PRO26F
• D-E: ALA0E, ALA100D, ALA11E, ALA131D, ALA147D, ALA147E, ALA150D, ALA150E, ALA152D, ALA152E, ALA33E, ALA43E, ALA47D, ALA47E, ALA51D, ALA51E, ALA52E, ALA53E, ARG113D, ARG142D, ARG142E, ARG2D, ARG2E, ASN128D, ASN93D, ASP125D, ASP46E, ASP56E, ASP63E, ASP8E, ASP95D, CYS122D, CYS148D, CYS148E, GLU126D, GLU135D, GLU144E, GLU149D, GLU149E, GLY138D, GLY138E, GLY141D, GLY143E, GLY145E, GLY37E, GLY4D, GLY4E, GLY50E, GLY55E, GLY58E, GLY6D, GLY6E, GLY92D, HIS10E, HIS123D, HIS34E, HIS42E, HIS5D, HIS5E, ILE109D, ILE146E, ILE3D, ILE3E, ILE57E, ILE98D, ILE99D, LEU106D, LEU137D, LEU153D, LEU153E, LEU154D, LEU154E, LEU31E, LEU32E, LEU48E, LEU49E, LEU54E, LEU60E, LEU91D, LYS130D, LYS136D, LYS59E, LYS87E, MET124D, MET155D, MET1D, MET1E, PHE12E, PHE139D, PHE139E, PHE7D, PHE7E, PRO107D, PRO110D, PRO62E, THR132D, THR133D, THR134D, THR140D, THR140E, THR45E, THR97D, TYR89E, VAL127D, VAL129D, VAL151D, VAL151E, VAL39E, VAL94D, VAL96D, VAL9E
• D-F: ALA0D, ALA100F, ALA11D, ALA131F, ALA147D, ALA147F, ALA150D, ALA150F, ALA152D, ALA152F, ALA33D, ALA43D, ALA47D, ALA47F, ALA51D, ALA51F, ALA52D, ALA53D, ARG113F, ARG142D, ARG142F, ARG2D, ARG2F, ASN128F, ASN93F, ASP125F, ASP46D, ASP56D, ASP63D, ASP8D, ASP95F, CYS148D, CYS148F, GLU126F, GLU135F, GLU144D, GLU149D, GLU149F, GLY138D, GLY138F, GLY141F, GLY143D, GLY145D, GLY4D, GLY4F, GLY50D, GLY55D, GLY58D, GLY6D, GLY6F, GLY92F, HIS10D, HIS123F, HIS34D, HIS42D, HIS5D, HIS5F, ILE109F, ILE146D, ILE3D, ILE3F, ILE57D, ILE98F, ILE99D, ILE99F, LEU106F, LEU137F, LEU153D, LEU153F, LEU154D, LEU154F, LEU31D, LEU32D, LEU48D, LEU49D, LEU54D, LEU60D, LEU91F, LYS104F, LYS130F, LYS136F, LYS156D, LYS59D, LYS87D, MET105F, MET124F, MET155F, MET1D, MET1F, PHE12D, PHE139D, PHE139F, PHE7D, PHE7F, PRO110F, PRO62D, THR132F, THR133F, THR134F, THR140D, THR140F, THR45D, THR64D, THR97F, TYR89D, VAL127F, VAL129F, VAL151D, VAL151F, VAL39D, VAL94F, VAL96F, VAL9D
• E-F: ALA0F, ALA100E, ALA11F, ALA131E, ALA147E, ALA147F, ALA150E, ALA150F, ALA152E, ALA152F, ALA33F, ALA43F, ALA47E, ALA47F, ALA51E, ALA51F, ALA52F, ALA53F, ARG113E, ARG142E, ARG142F, ARG2E, ARG2F, ASN128E, ASN93E, ASP125E, ASP46F, ASP56F, ASP8F, ASP95E, CYS122E, CYS148E, GLU126E, GLU135E, GLU144F, GLU149E, GLU149F, GLY138E, GLY138F, GLY141E, GLY143F, GLY145F, GLY37F, GLY4E, GLY4F, GLY50F, GLY55F, GLY58F, GLY6E, GLY6F, GLY92E, HIS10F, HIS123E, HIS34F, HIS42F, HIS5E, HIS5F, ILE109E, ILE146F, ILE3E, ILE3F, ILE57F, ILE98E, ILE99E, LEU137E, LEU153E, LEU153F, LEU154E, LEU154F, LEU31F, LEU32F, LEU48F, LEU49F, LEU54F, LEU91E, LYS130E, LYS136E, LYS156F, LYS59F, LYS87F, MET124E, MET155E, MET155F, MET1E, MET1F, PHE12F, PHE139E, PHE139F, PHE7E, PHE7F, SER35F, THR132E, THR133E, THR134E, THR140E, THR140F, THR45F, THR97E, TYR89F, VAL127E, VAL129E, VAL151E, VAL151F, VAL39F, VAL94E, VAL96E, VAL9F