2AMT

structure of 2c-methyl-d-erythritol 2,4-clycodiphosphate synthase complexed with a cdp derived fluorescent inhibitor

• Total interactions analyzed: 15
• Total true interactions: 13
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 116
  • Norm. En. per Res.: -3.7313
• 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	-74.7138	-39.1248	-277.236	-391.0745	109	18	9	11227	5	35	33
A-C	-77.1889	-37.5376	-295.325	-410.0514	115	14	10	11551	4	36	33
A-D	0.0	1.3492	-0.1995	1.1497	6	0	0	79	0	4	4
A-F	-12.9731	1.0571	-44.846	-56.762	34	2	0	2100	2	12	15
B-C	-69.7909	-48.2707	-314.769	-432.8306	116	12	10	11748	6	36	32
B-E	0.0	30.7243	-22.534	8.1903	24	1	0	1066	0	12	6
B-F	0.0	3.5309	-18.5001	-14.9692	20	1	0	947	0	7	8
C-D	-3.7547	11.7816	-50.5861	-42.5592	34	1	0	2054	1	11	16
C-E	0.0	2.3216	-18.9256	-16.604	20	0	0	1015	0	6	8
C-F	0.0	21.9808	-18.1994	3.7814	12	1	0	578	1	2	5
D-E	-74.3108	-30.8434	-287.116	-392.2703	110	15	9	11320	6	35	30
D-F	-86.8564	-43.7799	-272.538	-403.1743	113	16	9	11035	6	35	31
E-F	-74.0578	-37.9302	-275.93	-387.9181	114	19	9	11742	4	35	33

Interface residues

• A-B: ALA100B, ALA11A, ALA131B, ALA147A, ALA147B, ALA150A, ALA150B, ALA152A, ALA152B, ALA33A, ALA43A, ALA47A, ALA47B, ALA51A, ALA51B, ALA52A, ALA53A, ARG113B, ARG142A, ARG142B, ARG2A, ARG2B, ASN128B, ASN93B, ASP125B, ASP126B, ASP46A, ASP56A, ASP63A, ASP8A, ASP95B, CYS122B, CYS148A, CYS148B, GLU135B, GLU144A, GLU149A, GLU149B, GLY138A, GLY138B, GLY141B, GLY143A, GLY145A, GLY4A, GLY4B, GLY50A, GLY55A, GLY58A, GLY6A, GLY92B, HIS10A, HIS123B, HIS34A, HIS42A, HIS5A, HIS5B, ILE109B, ILE146A, ILE155B, ILE3A, ILE3B, ILE57A, ILE98B, ILE99A, ILE99B, LEU106B, LEU137B, LEU153A, LEU153B, LEU154A, LEU154B, LEU31A, LEU32A, LEU48A, LEU49A, LEU54A, LEU91B, LYS104B, LYS130B, LYS136B, LYS156A, LYS59A, LYS87A, MET124B, MET1A, MET1B, PHE12A, PHE139A, PHE139B, PHE7A, PHE7B, PRO110B, PRO62A, THR132B, THR133B, THR134B, THR140A, THR140B, THR45A, THR97B, TYR89A, VAL127B, VAL129B, VAL151A, VAL151B, VAL39A, VAL94B, VAL96B, VAL9A
• A-C: ALA100A, ALA11C, ALA131A, ALA147A, ALA147C, ALA150A, ALA150C, ALA152A, ALA152C, ALA33C, ALA43C, ALA47A, ALA47C, ALA51A, ALA51C, ALA52C, ALA53C, ARG113A, ARG142A, ARG142C, ARG2A, ARG2C, ASN128A, ASN93A, ASP125A, ASP126A, ASP46C, ASP56C, ASP63C, ASP8C, ASP95A, CYS148A, CYS148C, GLN101A, GLU135A, GLU144C, GLU149A, GLU149C, GLY138A, GLY138C, GLY141A, GLY143C, GLY145C, GLY37C, GLY4A, GLY4C, GLY50C, GLY55C, GLY58C, GLY6A, GLY6C, GLY92A, HIS10C, HIS123A, HIS34C, HIS42C, HIS5A, HIS5C, ILE109A, ILE146C, ILE155A, ILE3A, ILE3C, ILE57C, ILE98A, ILE99A, ILE99C, LEU106A, LEU137A, LEU153A, LEU153C, LEU154A, LEU154C, LEU31C, LEU32C, LEU44C, LEU48C, LEU49C, LEU54C, LEU60C, LEU91A, LYS104A, LYS130A, LYS136A, LYS156C, LYS59C, LYS87C, MET105A, MET124A, MET1A, MET1C, PHE12C, PHE139A, PHE139C, PHE7A, PHE7C, PRO110A, PRO62C, THR132A, THR133A, THR134A, THR140A, THR140C, THR45C, THR64C, THR97A, TYR89C, VAL127A, VAL129A, VAL151A, VAL151C, VAL39C, VAL94A, VAL96A, VAL9C
• A-D: ARG142A, ARG142D, LEU137A, LEU137D, LYS136A, LYS136D
• A-F: ALA11A, ALA11F, ARG142A, ARG142F, GLU144A, GLU144F, GLU15A, GLU15F, GLU28A, GLU28F, GLY138A, GLY13A, GLY13F, GLY141A, GLY143A, GLY143F, GLY145A, GLY145F, GLY14A, GLY14F, GLY16F, GLY30F, LEU137A, LEU32A, LEU32F, LYS136A, LYS29A, LYS29F, PHE12A, PHE12F, PHE139A, PHE139F, TYR27A, TYR27F
• B-C: ALA100C, ALA11B, ALA131C, ALA147B, ALA147C, ALA150B, ALA150C, ALA152B, ALA152C, ALA33B, ALA43B, ALA47B, ALA47C, ALA51B, ALA51C, ALA52B, ALA53B, ARG113C, ARG142B, ARG142C, ARG2B, ARG2C, ASN128C, ASN93C, ASP125C, ASP126C, ASP46B, ASP56B, ASP63B, ASP8B, ASP95C, CYS122C, CYS148B, CYS148C, GLN101C, GLU135C, GLU144B, GLU149B, GLU149C, GLY138B, GLY138C, GLY141C, GLY143B, GLY145B, GLY37B, GLY4B, GLY4C, GLY50B, GLY55B, GLY58B, GLY6B, GLY6C, GLY92C, HIS10B, HIS123C, HIS34B, HIS42B, HIS5B, HIS5C, ILE109C, ILE146B, ILE155B, ILE155C, ILE3B, ILE3C, ILE57B, ILE98C, ILE99B, ILE99C, LEU106C, LEU137C, LEU153B, LEU153C, LEU154B, LEU154C, LEU31B, LEU32B, LEU48B, LEU49B, LEU54B, LEU60B, LEU91C, LYS104C, LYS130C, LYS136C, LYS156B, LYS59B, LYS87B, MET105C, MET124C, MET1B, MET1C, PHE12B, PHE139B, PHE139C, PHE7B, PHE7C, PRO110C, PRO62B, SER35B, THR132C, THR133C, THR134C, THR140B, THR140C, THR45B, THR97C, TYR89B, VAL127C, VAL129C, VAL151B, VAL151C, VAL39B, VAL94C, VAL96C, VAL9B
• B-E: ALA11B, ALA11E, ARG142B, ARG142E, GLU144B, GLU144E, GLU15B, GLU15E, GLU28B, GLU28E, GLY13B, GLY13E, GLY14B, GLY14E, GLY16B, GLY16E, GLY30B, GLY30E, LEU32B, LEU32E, LYS29B, LYS29E, PHE12B, PHE12E
• B-F: ARG142B, ARG142F, GLN101F, GLU135F, GLU144B, GLU144F, GLU28F, GLY138B, GLY138F, GLY141B, GLY141F, GLY143B, GLY143F, LEU137B, LEU137F, LYS136B, LYS136F, LYS29F, PHE139B, PHE139F
• C-D: ALA11C, ALA11D, ARG142C, ARG142D, GLU144C, GLU144D, GLU15C, GLU28C, GLU28D, GLY138C, GLY138D, GLY13C, GLY13D, GLY141C, GLY141D, GLY143C, GLY143D, GLY145C, GLY145D, GLY14C, GLY14D, GLY16C, GLY30C, LEU137D, LEU32C, LYS136D, LYS29C, LYS29D, PHE12C, PHE12D, PHE139C, PHE139D, TYR27C, TYR27D
• C-E: ARG142C, ARG142E, GLN101C, GLU135C, GLU144C, GLU144E, GLU28C, GLY138C, GLY138E, GLY141C, GLY141E, GLY143C, GLY143E, LEU137C, LEU137E, LYS136C, LYS136E, LYS29C, PHE139C, PHE139E
• C-F: ARG142C, ARG142F, GLU144C, GLU144F, GLY138C, GLY138F, LEU137C, LEU137F, LYS136C, LYS136F, PHE139C, PHE139F
• D-E: ALA100E, ALA11D, ALA131E, ALA147D, ALA147E, ALA150D, ALA150E, ALA152D, ALA152E, ALA33D, ALA43D, ALA47D, ALA47E, ALA51D, ALA51E, ALA52D, ALA53D, ARG113E, ARG142D, ARG142E, ARG2D, ARG2E, ASN128E, ASN93E, ASP125E, ASP126E, ASP46D, ASP56D, ASP8D, ASP95E, CYS122E, CYS148D, CYS148E, GLU135E, GLU144D, GLU149D, GLU149E, GLY138D, GLY138E, GLY141E, GLY143D, GLY145D, GLY37D, GLY4D, GLY4E, GLY50D, GLY55D, GLY58D, GLY6D, GLY6E, GLY92E, HIS10D, HIS123E, HIS34D, HIS42D, HIS5D, HIS5E, ILE109E, ILE146D, ILE155E, ILE3D, ILE3E, ILE57D, ILE98E, ILE99D, ILE99E, LEU106E, LEU137E, LEU153D, LEU153E, LEU154D, LEU154E, LEU31D, LEU32D, LEU48D, LEU49D, LEU54D, LEU91E, LYS104E, LYS130E, LYS136E, LYS59D, LYS87D, MET105E, MET124E, MET1D, MET1E, PHE12D, PHE139D, PHE139E, PHE7D, PHE7E, PRO110E, PRO62D, THR132E, THR133E, THR134E, THR140D, THR140E, THR45D, THR97E, TYR89D, VAL127E, VAL129E, VAL151D, VAL151E, VAL39D, VAL94E, VAL96E, VAL9D
• D-F: ALA100D, ALA11F, ALA131D, ALA147D, ALA147F, ALA150D, ALA150F, ALA152D, ALA152F, ALA33F, ALA43F, ALA47D, ALA47F, ALA51D, ALA51F, ALA52F, ALA53F, ARG113D, ARG142D, ARG142F, ARG2D, ARG2F, ASN128D, ASN93D, ASP125D, ASP126D, ASP46F, ASP56F, ASP8F, ASP95D, CYS122D, CYS148D, CYS148F, GLU135D, GLU144F, GLU149D, GLU149F, GLY138D, GLY138F, GLY141D, GLY143F, GLY145F, GLY37F, GLY4D, GLY4F, GLY50F, GLY55F, GLY58F, GLY6D, GLY6F, GLY92D, HIS10F, HIS123D, HIS34F, HIS42F, HIS5D, HIS5F, ILE109D, ILE146F, ILE155D, ILE3D, ILE3F, ILE57F, ILE98D, ILE99D, ILE99F, LEU106D, LEU137D, LEU153D, LEU153F, LEU154D, LEU154F, LEU31F, LEU32F, LEU48F, LEU49F, LEU54F, LEU60F, LEU91D, LYS104D, LYS130D, LYS136D, LYS59F, LYS87F, MET105D, MET124D, MET1D, MET1F, PHE12F, PHE139D, PHE139F, PHE7D, PHE7F, PRO107D, PRO110D, PRO62F, SER35F, THR132D, THR133D, THR134D, THR140D, THR140F, THR45F, THR97D, TYR89F, VAL127D, VAL129D, VAL151D, VAL151F, VAL39F, VAL94D, VAL96D, VAL9F
• E-F: ALA100F, ALA11E, ALA131F, ALA147E, ALA147F, ALA150E, ALA150F, ALA152E, ALA152F, ALA33E, ALA43E, ALA47E, ALA47F, ALA51E, ALA51F, ALA52E, ALA53E, ARG113F, ARG142E, ARG142F, ARG2E, ARG2F, ASN128F, ASN93F, ASP125F, ASP126F, ASP46E, ASP56E, ASP63E, ASP8E, ASP95F, CYS122F, CYS148E, CYS148F, GLN101F, GLU135F, GLU144E, GLU144F, GLU149E, GLU149F, GLY138E, GLY138F, GLY141F, GLY143E, GLY145E, GLY37E, GLY4E, GLY4F, GLY50E, GLY55E, GLY58E, GLY6E, GLY6F, GLY92F, HIS10E, HIS123F, HIS34E, HIS42E, HIS5E, HIS5F, ILE109F, ILE146E, ILE155F, ILE3E, ILE3F, ILE57E, ILE98F, ILE99E, ILE99F, LEU106F, LEU137F, LEU153E, LEU153F, LEU154E, LEU154F, LEU31E, LEU32E, LEU48E, LEU49E, LEU54E, LEU60E, LEU91F, LYS104F, LYS130F, LYS136F, LYS59E, LYS87E, MET124F, MET1E, MET1F, PHE12E, PHE139E, PHE139F, PHE7E, PHE7F, PRO110F, PRO62E, THR132F, THR133F, THR134F, THR140E, THR140F, THR45E, THR64E, THR97F, TYR89E, VAL127F, VAL129F, VAL151E, VAL151F, VAL39E, VAL94F, VAL96F, VAL9E