Manganese in PDB 7bdw: Crystal Structure of Mycobacterial Pptab in Complex with Acp and Compound 8918

The structure of Crystal Structure of Mycobacterial Pptab in Complex with Acp and Compound 8918, PDB code: 7bdw was solved by C.Carivenc, M.C.Nguyen, L.Mourey, J.D.Pedelacq, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.13 / 2.55
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	50.84, 63.037, 108.566, 90, 90, 90
R / Rfree (%)	21.2 / 25.5

The binding sites of Manganese atom in the Crystal Structure of Mycobacterial Pptab in Complex with Acp and Compound 8918 (pdb code 7bdw). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 2 binding sites of Manganese where determined in the Crystal Structure of Mycobacterial Pptab in Complex with Acp and Compound 8918, PDB code: 7bdw:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the Crystal Structure of Mycobacterial Pptab in Complex with Acp and Compound 8918


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Crystal Structure of Mycobacterial Pptab in Complex with Acp and Compound 8918 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn303 b:96.1 occ:1.00 O2A A:COA301 2.0 85.4 1.0 OD1 A:ASP111 2.4 63.9 1.0 CG A:ASP111 3.2 61.3 1.0 OD2 A:ASP111 3.2 65.5 1.0 P1A A:COA301 3.3 60.0 1.0 OE2 A:GLU113 3.5 74.6 1.0 O3A A:COA301 3.5 76.7 1.0 CG A:GLU153 4.2 55.3 1.0 OE1 A:GLU153 4.2 84.3 1.0 O1A A:COA301 4.3 42.6 1.0 O A:ALA112 4.3 67.6 1.0 O5B A:COA301 4.4 70.1 1.0 CB A:GLU153 4.4 56.1 1.0 NZ A:LYS157 4.6 47.8 1.0 CD A:GLU113 4.6 68.0 1.0 CB A:ASP111 4.6 46.7 1.0 OG1 A:THR89 4.7 58.4 1.0 CD A:GLU153 4.7 73.0 1.0 CB B:ALA2105 4.9 52.0 1.0

Manganese binding site 2 out of 2 in the Crystal Structure of Mycobacterial Pptab in Complex with Acp and Compound 8918


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Crystal Structure of Mycobacterial Pptab in Complex with Acp and Compound 8918 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn304 b:56.4 occ:1.00 O A:HOH403 2.0 51.8 1.0 O A:HIS90 2.0 71.9 1.0 ND1 A:HIS90 2.0 76.9 1.0 O1A A:COA301 2.2 42.6 1.0 CE1 A:HIS90 2.5 76.4 1.0 C A:HIS90 3.2 56.7 1.0 CG A:HIS90 3.4 66.6 1.0 P1A A:COA301 3.4 60.0 1.0 O3A A:COA301 3.5 76.7 1.0 NE2 A:HIS90 3.8 71.3 1.0 CA A:HIS90 4.0 49.3 1.0 N A:HIS90 4.0 47.5 1.0 CB A:HIS90 4.1 52.2 1.0 O2A A:COA301 4.1 85.4 1.0 CD2 A:HIS90 4.2 66.3 1.0 N A:THR91 4.3 55.8 1.0 OE1 A:GLU48 4.4 99.4 1.0 OE2 A:GLU48 4.4 97.7 1.0 C5B A:COA301 4.5 78.3 1.0 CA A:THR91 4.6 55.7 1.0 O5B A:COA301 4.6 70.1 1.0 CB B:ASP2104 4.7 61.0 1.0 CD A:GLU48 4.7 95.4 1.0 OD2 B:ASP2104 4.8 71.4 1.0

C.Carivenc, L.Maveyraud, C.Blanger, S.Ballereau, C.Roy-Camille, M.C.Nguyen, Y.Genisson, C.Guilhot, C.Chalut, J.D.Pedelacq, L.Mourey. Phosphopantetheinyl Transferase Binding and Inhibition By Amidino-Urea and Hydroxypyrimidinethione Compounds. Sci Rep V. 11 18042 2021.
ISSN: ESSN 2045-2322
PubMed: 34508141
DOI: 10.1038/S41598-021-97197-4