Manganese in PDB 6qxr: 4'-Phosphopantetheinyl Transferase Pptab From Mycobacterium Abscessus at pH 8.5 with MN2+ and Coa.

The structure of 4'-Phosphopantetheinyl Transferase Pptab From Mycobacterium Abscessus at pH 8.5 with MN2+ and Coa., PDB code: 6qxr was solved by 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)	44.75 / 1.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	55.361, 60.589, 66.365, 90.00, 90.00, 90.00
R / Rfree (%)	16 / 17.9

The structure of 4'-Phosphopantetheinyl Transferase Pptab From Mycobacterium Abscessus at pH 8.5 with MN2+ and Coa. also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Manganese atom in the 4'-Phosphopantetheinyl Transferase Pptab From Mycobacterium Abscessus at pH 8.5 with MN2+ and Coa. (pdb code 6qxr). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 2 binding sites of Manganese where determined in the 4'-Phosphopantetheinyl Transferase Pptab From Mycobacterium Abscessus at pH 8.5 with MN2+ and Coa., PDB code: 6qxr:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the 4'-Phosphopantetheinyl Transferase Pptab From Mycobacterium Abscessus at pH 8.5 with MN2+ and Coa.


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of 4'-Phosphopantetheinyl Transferase Pptab From Mycobacterium Abscessus at pH 8.5 with MN2+ and Coa. within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn302 b:11.8 occ:0.73 OE1 A:GLU153 2.2 14.4 1.0 O3A A:COA301 2.4 12.1 1.0 OE2 A:GLU113 2.4 13.1 1.0 O A:HOH417 2.4 11.8 1.0 OD1 A:ASP111 2.5 11.6 1.0 O A:HOH522 2.5 15.1 1.0 OD2 A:ASP111 2.6 12.3 1.0 CG A:ASP111 2.9 10.2 1.0 CD A:GLU153 3.5 15.4 1.0 CD A:GLU113 3.5 13.7 1.0 O A:HOH406 3.6 7.8 1.0 P1A A:COA301 3.6 10.6 1.0 HG2 A:GLU113 3.6 15.4 1.0 O1A A:COA301 3.7 13.2 1.0 HE2 A:PHE149 3.7 21.1 1.0 HZ1 A:LYS157 4.1 14.7 1.0 O A:ALA112 4.1 12.4 1.0 HG1 A:THR89 4.1 12.8 1.0 HB2 A:GLU153 4.1 13.2 1.0 CG A:GLU113 4.1 12.9 1.0 HB3 A:GLU153 4.1 13.2 1.0 O A:HOH548 4.2 18.1 1.0 OE2 A:GLU153 4.3 19.6 1.0 CB A:ASP111 4.4 9.8 1.0 CG A:GLU153 4.4 12.6 1.0 H A:ALA112 4.4 11.6 1.0 CB A:GLU153 4.4 11.0 1.0 HG3 A:GLU153 4.4 15.1 1.0 CE2 A:PHE149 4.5 17.5 1.0 O A:HOH596 4.5 20.3 1.0 HG3 A:GLU113 4.5 15.4 1.0 O2A A:COA301 4.5 11.9 1.0 OE1 A:GLU113 4.5 14.3 1.0 OG1 A:THR89 4.7 10.7 1.0 HA A:CYS150 4.7 11.2 1.0 O5B A:COA301 4.7 12.8 1.0 HB2 A:ASP111 4.7 11.7 1.0 HG A:CYS150 4.7 13.7 1.0 O A:HOH626 4.8 20.8 1.0 HB3 A:ASP111 4.8 11.7 1.0 HA A:ASP111 4.8 11.4 1.0 C A:ALA112 4.8 10.5 1.0 O A:HOH497 4.8 20.6 1.0 N A:ALA112 4.9 9.7 1.0 O A:HOH432 4.9 25.0 1.0 NZ A:LYS157 4.9 12.2 1.0 O A:HOH727 4.9 31.3 1.0 HD2 A:PHE149 5.0 18.0 1.0 HE3 A:LYS157 5.0 14.3 1.0

Manganese binding site 2 out of 2 in the 4'-Phosphopantetheinyl Transferase Pptab From Mycobacterium Abscessus at pH 8.5 with MN2+ and Coa.


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of 4'-Phosphopantetheinyl Transferase Pptab From Mycobacterium Abscessus at pH 8.5 with MN2+ and Coa. within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn303 b:13.2 occ:0.90 O2A A:COA301 2.1 11.9 1.0 O A:HOH548 2.2 18.1 1.0 O A:HOH493 2.3 18.8 1.0 O A:HIS90 2.3 12.2 1.0 O A:HOH453 2.3 17.7 1.0 ND1 A:HIS90 2.4 11.5 1.0 CE1 A:HIS90 3.2 11.4 1.0 HE1 A:HIS90 3.2 13.6 1.0 C A:HIS90 3.3 11.1 1.0 P1A A:COA301 3.3 10.6 1.0 H A:HIS90 3.4 10.9 1.0 O1A A:COA301 3.6 13.2 1.0 CG A:HIS90 3.6 10.6 1.0 HB2 A:HIS90 3.9 12.8 1.0 H52A A:COA301 3.9 14.0 1.0 HA A:THR91 3.9 15.0 1.0 CA A:HIS90 4.0 10.7 1.0 CB A:HIS90 4.0 10.6 1.0 O A:HOH497 4.0 20.6 1.0 N A:HIS90 4.0 9.1 1.0 OE1 A:GLU48 4.2 17.9 1.0 OE2 A:GLU48 4.2 19.9 1.0 O A:HOH417 4.2 11.8 1.0 O3A A:COA301 4.2 12.1 1.0 N A:THR91 4.2 11.8 1.0 O A:HOH741 4.4 32.0 1.0 CD A:GLU48 4.4 17.9 1.0 NE2 A:HIS90 4.4 11.6 1.0 CA A:THR91 4.5 12.5 1.0 O5B A:COA301 4.6 12.8 1.0 CD2 A:HIS90 4.6 10.7 1.0 C5B A:COA301 4.7 11.6 1.0 O A:HOH522 4.7 15.1 1.0 HB A:THR91 4.7 17.2 1.0 O A:HOH459 4.8 31.4 1.0 O A:HOH770 4.8 42.4 1.0 HA A:HIS90 4.9 12.8 1.0 HB3 A:HIS90 5.0 12.8 1.0

M.C.Nguyen, O.Saurel, C.Carivenc, S.Gavalda, S.Saitta, M.P.Tran, A.Milon, C.Chalut, C.Guilhot, L.Mourey, J.D.Pedelacq. Conformational Flexibility of Coenzyme A and Its Impact on the Post-Translational Modification of Acyl Carrier Proteins By 4'-Phosphopantetheinyl Transferases. Febs J. 2020.
ISSN: ISSN 1742-464X
PubMed: 32128972
DOI: 10.1111/FEBS.15273