Magnesium in PDB 8qh6: Crystal Structure of Ipgc in Complex with A Follow-Up Compound Based on J20

The structure of Crystal Structure of Ipgc in Complex with A Follow-Up Compound Based on J20, PDB code: 8qh6 was solved by J.E.Wallbaum, A.Heine, K.Reuter, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.44 / 1.80
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	57.688, 57.688, 159.845, 90, 90, 120
R / Rfree (%)	17.4 / 20.8

The structure of Crystal Structure of Ipgc in Complex with A Follow-Up Compound Based on J20 also contains other interesting chemical elements:

Chlorine

(Cl)

3 atoms

The binding sites of Magnesium atom in the Crystal Structure of Ipgc in Complex with A Follow-Up Compound Based on J20 (pdb code 8qh6). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of Ipgc in Complex with A Follow-Up Compound Based on J20, PDB code: 8qh6:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of Ipgc in Complex with A Follow-Up Compound Based on J20


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Ipgc in Complex with A Follow-Up Compound Based on J20 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg201 b:33.3 occ:1.00 O B:HOH387 2.0 37.2 1.0 O B:HOH391 2.1 35.9 1.0 O B:HOH328 2.1 31.9 1.0 O B:HOH378 2.1 33.4 1.0 O B:HOH314 2.2 29.4 1.0 NZ B:LYS140 4.0 25.9 1.0 O B:SER134 4.0 27.2 1.0 O B:GLN132 4.0 29.3 0.5 O B:HOH308 4.1 31.3 1.0 OD1 B:ASN135 4.1 42.9 1.0 O B:GLN132 4.4 28.8 0.5 O B:ILE131 4.5 29.3 0.5 O B:ILE131 4.5 29.0 0.5 C B:GLN132 4.8 29.2 0.5 CE B:LYS140 4.8 25.4 1.0 C B:GLN132 4.9 29.3 0.5

Magnesium binding site 2 out of 2 in the Crystal Structure of Ipgc in Complex with A Follow-Up Compound Based on J20


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of Ipgc in Complex with A Follow-Up Compound Based on J20 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg202 b:46.4 occ:1.00 O B:HOH351 2.0 43.9 1.0 O B:HOH418 2.1 46.4 1.0 O A:HOH406 2.2 46.6 1.0 O B:HOH396 2.2 41.0 1.0 O B:HOH311 2.3 42.3 1.0 O B:HOH422 3.7 38.7 1.0 O A:HOH373 4.0 43.8 1.0 OD2 B:ASP27 4.0 46.8 1.0 O A:HOH354 4.3 30.6 1.0 O B:HOH414 4.4 51.4 1.0 OD1 B:ASP27 4.4 45.2 1.0 O B:HOH339 4.5 32.3 1.0 CG A:GLN88 4.5 32.0 1.0 CG2 B:THR24 4.5 38.2 1.0 O B:GLY22 4.6 50.9 1.0 CG B:ASP27 4.7 50.4 1.0 O A:HOH355 4.8 40.9 1.0 O B:HOH335 4.9 39.9 1.0

M.Gardonyi, C.Hasewinkel, J.Wallbaum, J.Wollenhaupt, M.S.Weiss, G.Klebe, K.Reuter, A.Heine. Crystallographic Fragment Screening on the Shigella Type III Secretion System Chaperone Ipgc. Acs Omega V. 8 46051 2023.
ISSN: ESSN 2470-1343
PubMed: 38075755
DOI: 10.1021/ACSOMEGA.3C07058