Magnesium in PDB 8fve: E Coli. Ctp Synthase in Complex with Ctp (Potassium Malonate + 100 Mm MGCL2)

All present enzymatic activity of E Coli. Ctp Synthase in Complex with Ctp (Potassium Malonate + 100 Mm MGCL2):
6.3.4.2;

The structure of E Coli. Ctp Synthase in Complex with Ctp (Potassium Malonate + 100 Mm MGCL2), PDB code: 8fve was solved by T.Holyoak, M.J.Mcleod, N.Tran, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	100.40 / 2.40
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	159.496, 109.737, 129.204, 90, 90, 90
R / Rfree (%)	16.7 / 19.1

The binding sites of Magnesium atom in the E Coli. Ctp Synthase in Complex with Ctp (Potassium Malonate + 100 Mm MGCL2) (pdb code 8fve). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the E Coli. Ctp Synthase in Complex with Ctp (Potassium Malonate + 100 Mm MGCL2), PDB code: 8fve:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the E Coli. Ctp Synthase in Complex with Ctp (Potassium Malonate + 100 Mm MGCL2)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of E Coli. Ctp Synthase in Complex with Ctp (Potassium Malonate + 100 Mm MGCL2) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg602 b:60.7 occ:1.00 O2G B:CTP801 2.4 40.4 1.0 O2B B:CTP801 2.5 48.3 1.0 O B:HOH960 2.7 53.6 1.0 O1A B:CTP801 2.7 41.5 1.0 PG B:CTP801 3.6 36.2 1.0 PB B:CTP801 3.6 42.4 1.0 PA B:CTP801 3.9 40.0 1.0 O3B B:CTP801 4.0 43.5 1.0 O B:HOH1000 4.1 53.1 1.0 O3A B:CTP801 4.2 47.5 1.0 NZ A:LYS187 4.2 40.7 1.0 O3G B:CTP801 4.2 39.8 1.0 NZ A:LYS223 4.2 65.3 1.0 O A:HOH719 4.3 57.2 1.0 O2A B:CTP801 4.7 47.5 1.0 O A:HOH702 4.8 47.9 1.0 O1G B:CTP801 4.9 39.6 1.0 H5'1 B:CTP801 4.9 52.8 1.0

Magnesium binding site 2 out of 2 in the E Coli. Ctp Synthase in Complex with Ctp (Potassium Malonate + 100 Mm MGCL2)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of E Coli. Ctp Synthase in Complex with Ctp (Potassium Malonate + 100 Mm MGCL2) within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg804 b:56.6 occ:1.00 O2B A:CTP603 2.3 42.3 1.0 O2A A:CTP603 2.5 44.0 1.0 O3G A:CTP603 2.5 39.2 1.0 O A:HOH826 2.6 58.6 1.0 PB A:CTP603 3.6 38.1 1.0 PG A:CTP603 3.7 36.7 1.0 PA A:CTP603 3.8 39.9 1.0 O A:HOH810 3.9 54.8 1.0 NZ B:LYS223 3.9 63.0 1.0 O3A A:CTP603 4.1 43.0 1.0 O3B A:CTP603 4.1 42.8 1.0 O B:HOH1073 4.2 56.1 1.0 O2G A:CTP603 4.3 40.9 1.0 O A:HOH859 4.3 67.2 1.0 O A:HOH728 4.4 59.4 1.0 NZ B:LYS187 4.4 41.3 1.0 O B:HOH980 4.4 57.1 1.0 H5'1 A:CTP603 4.6 53.6 1.0 O1A A:CTP603 4.7 40.9 1.0 O1B A:CTP603 4.9 47.2 1.0 O5' A:CTP603 4.9 45.1 1.0 O1G A:CTP603 5.0 37.2 1.0

M.J.Mcleod, N.Tran, G.D.Mccluskey, T.D.Gillis, S.L.Bearne, T.Holyoak. A Metal Dependent Conformational Change Provides A Structural Basis For the Inhibition of Ctp Synthase By Gemcitabine-5'-Triphosphate. Protein Sci. E4648 2023.
ISSN: ESSN 1469-896X
PubMed: 37106216
DOI: 10.1002/PRO.4648