Calcium in PDB 8hfn: Crystal Structure of Mycobacterium Smegmatis Mshc in Complex with Compound 7B

All present enzymatic activity of Crystal Structure of Mycobacterium Smegmatis Mshc in Complex with Compound 7B:
6.3.1.13;

The structure of Crystal Structure of Mycobacterium Smegmatis Mshc in Complex with Compound 7B, PDB code: 8hfn was solved by L.Pang, S.D.Weeks, S.V.Strelkov, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	54.34 / 1.98
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	166.021, 166.021, 51.359, 90, 90, 120
R / Rfree (%)	18.5 / 20.8

The structure of Crystal Structure of Mycobacterium Smegmatis Mshc in Complex with Compound 7B also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Calcium atom in the Crystal Structure of Mycobacterium Smegmatis Mshc in Complex with Compound 7B (pdb code 8hfn). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Crystal Structure of Mycobacterium Smegmatis Mshc in Complex with Compound 7B, PDB code: 8hfn:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of Mycobacterium Smegmatis Mshc in Complex with Compound 7B


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of Mycobacterium Smegmatis Mshc in Complex with Compound 7B within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca501 b:98.2 occ:1.00 O A:ASP71 2.9 57.4 1.0 O A:HOH804 3.1 77.2 1.0 O A:HOH678 3.3 56.7 1.0 O A:VAL12 3.4 72.3 1.0 O A:HOH833 3.6 73.9 1.0 C A:ASP71 3.9 57.5 1.0 OD1 A:ASP71 3.9 58.6 1.0 CG1 A:VAL11 3.9 72.5 1.0 O A:GLY14 4.0 84.3 1.0 CA A:ASP71 4.2 56.6 1.0 C A:VAL12 4.6 68.8 1.0 O A:LEU70 4.6 54.6 1.0 CG A:ASP71 4.6 60.6 1.0 NH2 A:ARG363 4.7 60.0 1.0 N A:VAL12 4.7 65.5 1.0 N A:ALA72 5.0 60.8 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of Mycobacterium Smegmatis Mshc in Complex with Compound 7B


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure of Mycobacterium Smegmatis Mshc in Complex with Compound 7B within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca504 b:46.3 occ:1.00 O A:HOH781 2.2 41.5 1.0 OE2 A:GLU351 2.4 63.3 1.0 ND1 A:HIS392 2.5 64.2 1.0 OE1 A:GLU351 2.7 61.5 1.0 CD A:GLU351 2.9 60.5 1.0 CE1 A:HIS392 3.3 66.0 1.0 CG A:HIS392 3.7 63.4 1.0 CB A:HIS392 4.1 62.4 1.0 CG A:GLU351 4.4 58.2 1.0 CA A:HIS392 4.4 63.9 1.0 O A:HOH705 4.4 53.1 1.0 O A:GLY391 4.5 69.6 1.0 NE2 A:HIS392 4.5 68.2 1.0 CD2 A:HIS392 4.7 63.8 1.0

L.Pang, S.Lenders, E.M.Osipov, S.D.Weeks, J.Rozenski, T.Piller, D.Cappoen, S.V.Strelkov, A.Van Aerschot. Structural Basis of Cysteine Ligase Mshc Inhibition By Cysteinyl-Sulfonamides. Int J Mol Sci V. 23 2022.
ISSN: ESSN 1422-0067
PubMed: 36499418
DOI: 10.3390/IJMS232315095