Manganese in PDB 7b4s: Structure of the 4'-Phosphopantetheinyl Transferase Pptab From Mycobacterium Abscessus in Complex with Coenzyme A and Compound 153786 From the Nci Open Database

The structure of Structure of the 4'-Phosphopantetheinyl Transferase Pptab From Mycobacterium Abscessus in Complex with Coenzyme A and Compound 153786 From the Nci Open Database, PDB code: 7b4s was solved by L.Maveyraud, C.Carivenc, L.Mourey, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.53 / 1.38
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	62.838, 83.318, 56.092, 90, 90, 90
R / Rfree (%)	16.9 / 19.5

The structure of Structure of the 4'-Phosphopantetheinyl Transferase Pptab From Mycobacterium Abscessus in Complex with Coenzyme A and Compound 153786 From the Nci Open Database also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Manganese atom in the Structure of the 4'-Phosphopantetheinyl Transferase Pptab From Mycobacterium Abscessus in Complex with Coenzyme A and Compound 153786 From the Nci Open Database (pdb code 7b4s). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 2 binding sites of Manganese where determined in the Structure of the 4'-Phosphopantetheinyl Transferase Pptab From Mycobacterium Abscessus in Complex with Coenzyme A and Compound 153786 From the Nci Open Database, PDB code: 7b4s:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the Structure of the 4'-Phosphopantetheinyl Transferase Pptab From Mycobacterium Abscessus in Complex with Coenzyme A and Compound 153786 From the Nci Open Database


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Structure of the 4'-Phosphopantetheinyl Transferase Pptab From Mycobacterium Abscessus in Complex with Coenzyme A and Compound 153786 From the Nci Open Database within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn303 b:24.9 occ:1.00 O1A A:COA302 2.1 32.5 1.0 O A:HIS90 2.1 24.4 1.0 O A:HOH510 2.2 32.7 1.0 O A:HOH533 2.2 30.7 1.0 ND1 A:HIS90 2.2 22.9 1.0 O A:HOH620 2.5 42.8 1.0 CE1 A:HIS90 3.1 23.8 1.0 HE1 A:HIS90 3.1 28.6 1.0 C A:HIS90 3.1 21.5 1.0 H A:HIS90 3.2 24.9 1.0 CG A:HIS90 3.4 21.3 1.0 P1A A:COA302 3.4 26.5 1.0 CA A:HIS90 3.7 20.5 1.0 HB2 A:HIS90 3.8 25.6 1.0 N A:HIS90 3.8 20.8 1.0 CB A:HIS90 3.8 21.3 1.0 H52A A:COA302 3.9 31.3 1.0 O2A A:COA302 4.0 26.6 1.0 HA A:THR91 4.1 26.8 1.0 O A:HOH657 4.2 50.2 1.0 OE1 A:GLU48 4.2 26.1 1.0 N A:THR91 4.3 21.4 1.0 OE2 A:GLU48 4.3 27.0 1.0 NE2 A:HIS90 4.3 23.7 1.0 O3A A:COA302 4.4 33.9 1.0 O5B A:COA302 4.4 25.3 1.0 CD A:GLU48 4.4 25.9 1.0 CD2 A:HIS90 4.4 21.6 1.0 O A:HOH605 4.4 38.7 1.0 C5B A:COA302 4.5 26.1 1.0 O A:HOH658 4.5 48.4 1.0 O A:HOH443 4.6 23.3 1.0 CA A:THR91 4.7 22.3 1.0 HA A:HIS90 4.7 24.6 1.0 HB3 A:HIS90 4.8 25.6 1.0 H51A A:COA302 4.8 31.3 1.0 HB A:THR91 4.9 28.8 1.0 O A:HOH535 4.9 38.6 1.0 HA A:THR89 5.0 25.3 1.0 C A:THR89 5.0 20.7 1.0 H A:THR91 5.0 25.8 1.0

Manganese binding site 2 out of 2 in the Structure of the 4'-Phosphopantetheinyl Transferase Pptab From Mycobacterium Abscessus in Complex with Coenzyme A and Compound 153786 From the Nci Open Database


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Structure of the 4'-Phosphopantetheinyl Transferase Pptab From Mycobacterium Abscessus in Complex with Coenzyme A and Compound 153786 From the Nci Open Database within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn304 b:25.1 occ:1.00 O A:HOH453 2.1 27.7 1.0 OE1 A:GLU153 2.1 25.6 1.0 OE2 A:GLU113 2.1 24.6 1.0 OD1 A:ASP111 2.2 23.9 1.0 O A:HOH443 2.2 23.3 1.0 OD2 A:ASP111 2.4 25.3 1.0 CG A:ASP111 2.6 22.8 1.0 HG2 A:GLU113 3.1 27.8 1.0 CD A:GLU153 3.1 27.0 1.0 CD A:GLU113 3.2 24.3 1.0 OE2 A:GLU153 3.5 29.1 1.0 CG A:GLU113 3.6 23.2 1.0 HE2 A:PHE149 3.7 34.0 1.0 O3A A:COA302 3.9 33.9 1.0 O A:ALA112 3.9 23.5 1.0 HG3 A:GLU113 4.0 27.8 1.0 HB2 A:GLU153 4.0 27.2 1.0 O A:HOH605 4.1 38.7 1.0 CB A:ASP111 4.1 21.5 1.0 O2A A:COA302 4.1 26.6 1.0 HA A:CYS150 4.2 26.2 1.0 HB3 A:GLU153 4.2 27.2 1.0 O A:HOH632 4.2 42.6 1.0 HG A:CYS150 4.3 27.6 1.0 OE1 A:GLU113 4.3 24.7 1.0 CG A:GLU153 4.3 23.4 1.0 CE2 A:PHE149 4.4 28.3 1.0 CB A:GLU153 4.4 22.7 1.0 H A:ALA112 4.4 25.1 1.0 HB3 A:ASP111 4.5 25.8 1.0 HB2 A:ASP111 4.5 25.8 1.0 P1A A:COA302 4.6 26.5 1.0 C A:ALA112 4.6 21.9 1.0 HG1 A:THR89 4.6 26.8 1.0 HD2 A:PHE149 4.7 33.2 1.0 O A:HOH500 4.7 49.1 1.0 HG3 A:GLU153 4.7 28.1 1.0 N A:ALA112 4.7 21.0 1.0 HA A:GLU113 4.8 26.8 1.0 HA A:ASP111 4.8 25.2 1.0 CD2 A:PHE149 4.9 27.7 1.0 CA A:ASP111 4.9 21.0 1.0 HZ1 A:LYS157 4.9 35.4 1.0 CB A:GLU113 4.9 22.5 1.0 O A:HOH533 5.0 30.7 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