Manganese in PDB 6qwu: 4'-Phosphopantetheinyl Transferase Pptab From Mycobacterium Abscessus at pH 5.5 with MN2+ and Coa.

The structure of 4'-Phosphopantetheinyl Transferase Pptab From Mycobacterium Abscessus at pH 5.5 with MN2+ and Coa., PDB code: 6qwu 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)	45.38 / 1.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	55.652, 61.918, 66.699, 90.00, 90.00, 90.00
R / Rfree (%)	16.4 / 18.4

The structure of 4'-Phosphopantetheinyl Transferase Pptab From Mycobacterium Abscessus at pH 5.5 with MN2+ and Coa. also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Manganese atom in the 4'-Phosphopantetheinyl Transferase Pptab From Mycobacterium Abscessus at pH 5.5 with MN2+ and Coa. (pdb code 6qwu). 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 5.5 with MN2+ and Coa., PDB code: 6qwu:
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 5.5 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 5.5 with MN2+ and Coa. within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn302 b:19.1 occ:0.57 O5A A:COA301 2.0 19.5 1.0 OD1 A:ASP111 2.2 18.0 1.0 O A:HOH424 2.2 17.6 1.0 OE2 A:GLU113 2.2 22.2 1.0 OE1 A:GLU153 2.3 18.0 1.0 CG A:ASP111 2.9 15.2 1.0 OD2 A:ASP111 2.9 18.4 1.0 HG2 A:GLU113 3.2 19.5 1.0 CD A:GLU153 3.2 19.8 1.0 O A:HOH455 3.3 32.9 1.0 CD A:GLU113 3.3 19.7 1.0 P2A A:COA301 3.4 16.9 1.0 OE2 A:GLU153 3.7 18.5 1.0 CG A:GLU113 3.7 16.3 1.0 O2A A:COA301 3.8 15.9 1.0 O A:ALA112 3.8 14.5 1.0 HB2 A:GLU153 4.1 13.6 1.0 HG3 A:GLU113 4.1 19.5 1.0 HE2 A:PHE149 4.1 27.1 1.0 HB3 A:GLU153 4.2 13.6 1.0 HA A:CYS150 4.2 15.2 1.0 O3A A:COA301 4.2 15.4 1.0 O4A A:COA301 4.2 19.6 1.0 O A:HOH493 4.3 36.5 1.0 CB A:ASP111 4.4 12.2 1.0 CG A:GLU153 4.4 14.0 1.0 O6A A:COA301 4.4 19.3 1.0 OE1 A:GLU113 4.4 21.1 1.0 CB A:GLU153 4.4 11.4 1.0 HB3 A:ASP111 4.6 14.6 1.0 P1A A:COA301 4.6 14.2 1.0 H A:ALA112 4.6 15.3 1.0 CE2 A:PHE149 4.6 22.6 1.0 C A:ALA112 4.6 14.4 1.0 O A:HOH545 4.7 17.8 1.0 HG1 A:THR89 4.7 16.0 1.0 HG3 A:GLU153 4.9 16.8 1.0 HB2 A:ASP111 4.9 14.6 1.0 HD2 A:PHE149 4.9 24.5 1.0 N A:ALA112 4.9 12.8 1.0 HA A:GLU113 4.9 17.9 1.0

Manganese binding site 2 out of 2 in the 4'-Phosphopantetheinyl Transferase Pptab From Mycobacterium Abscessus at pH 5.5 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 5.5 with MN2+ and Coa. within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn303 b:11.8 occ:0.75 O1A A:COA301 2.1 16.8 1.0 O A:HIS90 2.2 14.9 1.0 O A:HOH545 2.2 17.8 1.0 O A:HOH606 2.2 22.8 1.0 O A:HOH408 2.2 20.4 1.0 ND1 A:HIS90 2.3 15.1 1.0 CE1 A:HIS90 3.1 14.4 1.0 HE1 A:HIS90 3.1 17.3 1.0 H A:HIS90 3.2 14.6 1.0 C A:HIS90 3.2 14.8 1.0 P1A A:COA301 3.4 14.2 1.0 CG A:HIS90 3.4 15.5 1.0 H51A A:COA301 3.6 16.3 1.0 O3A A:COA301 3.6 15.4 1.0 N A:HIS90 3.8 12.1 1.0 CA A:HIS90 3.8 12.7 1.0 HB2 A:HIS90 3.8 16.6 1.0 CB A:HIS90 3.9 13.8 1.0 OE2 A:GLU48 3.9 24.9 1.0 HA A:THR91 4.2 18.1 1.0 NE2 A:HIS90 4.3 16.6 1.0 N A:THR91 4.3 14.6 1.0 O A:HOH676 4.4 42.8 1.0 O A:HOH636 4.4 27.6 1.0 O A:HOH414 4.4 22.9 1.0 O A:HOH440 4.4 32.1 1.0 C5B A:COA301 4.4 13.6 1.0 CD2 A:HIS90 4.5 15.7 1.0 O2A A:COA301 4.5 15.9 1.0 O5B A:COA301 4.5 14.6 1.0 O A:HOH424 4.5 17.6 1.0 CD A:GLU48 4.6 33.2 1.0 HB A:THR91 4.6 19.9 1.0 CA A:THR91 4.7 15.1 1.0 H52A A:COA301 4.7 16.3 1.0 HA A:HIS90 4.7 15.2 1.0 HB3 A:HIS90 4.8 16.6 1.0 HA A:THR89 4.9 13.6 1.0 OE1 A:GLU48 4.9 33.1 1.0 HG1 A:THR89 5.0 16.0 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