Manganese in PDB 7b4r: Structure of the 4'-Phosphopantetheinyl Transferase Pptab From Mycobacterium Abscessus in Complex with Coenzyme A and N-(2,6- Diethylphenyl)-N'-(N-Ethylcarbamimidoyl)Urea

The structure of Structure of the 4'-Phosphopantetheinyl Transferase Pptab From Mycobacterium Abscessus in Complex with Coenzyme A and N-(2,6- Diethylphenyl)-N'-(N-Ethylcarbamimidoyl)Urea, PDB code: 7b4r was solved by L.Maveyraud, C.Carivenc, C.Blanger, L.Mourey, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.44 / 1.40
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	62.962, 83.049, 56.023, 90, 90, 90
R / Rfree (%)	16.2 / 19.4

The binding sites of Manganese atom in the Structure of the 4'-Phosphopantetheinyl Transferase Pptab From Mycobacterium Abscessus in Complex with Coenzyme A and N-(2,6- Diethylphenyl)-N'-(N-Ethylcarbamimidoyl)Urea (pdb code 7b4r). 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 N-(2,6- Diethylphenyl)-N'-(N-Ethylcarbamimidoyl)Urea, PDB code: 7b4r:
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 N-(2,6- Diethylphenyl)-N'-(N-Ethylcarbamimidoyl)Urea


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 N-(2,6- Diethylphenyl)-N'-(N-Ethylcarbamimidoyl)Urea within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn303 b:26.9 occ:0.75 O A:HOH401 2.1 28.9 1.0 O A:HOH570 2.2 34.5 1.0 ND1 A:HIS90 2.3 29.8 1.0 O1A A:COA302 2.3 33.8 1.0 O A:HOH604 2.3 34.7 1.0 O A:HIS90 2.5 28.1 1.0 CE1 A:HIS90 3.2 30.0 1.0 HE1 A:HIS90 3.2 36.0 1.0 H A:HIS90 3.3 27.1 1.0 P1A A:COA302 3.3 27.1 1.0 CG A:HIS90 3.4 26.4 1.0 C A:HIS90 3.4 25.7 1.0 O2A A:COA302 3.5 32.5 1.0 HB2 A:HIS90 3.7 30.7 1.0 OE1 A:GLU48 3.7 28.1 0.3 CB A:HIS90 3.8 25.6 1.0 N A:HIS90 3.9 22.6 1.0 CA A:HIS90 3.9 23.7 1.0 O A:HOH402 4.0 37.0 1.0 H52A A:COA302 4.0 31.9 1.0 O3A A:COA302 4.2 26.2 1.0 OE2 A:GLU48 4.3 28.1 0.7 O A:HOH415 4.4 28.2 1.0 O A:HOH419 4.4 44.5 1.0 HA A:THR91 4.4 31.8 1.0 OE1 A:GLU48 4.4 26.2 0.7 NE2 A:HIS90 4.4 27.9 1.0 O5B A:COA302 4.5 26.4 1.0 CD2 A:HIS90 4.5 27.7 1.0 CD A:GLU48 4.5 26.0 0.7 N A:THR91 4.5 25.2 1.0 CD A:GLU48 4.6 26.3 0.3 C5B A:COA302 4.6 26.6 1.0 O A:HOH628 4.7 57.5 1.0 OE2 A:GLU48 4.8 24.7 0.3 HB3 A:HIS90 4.8 30.7 1.0 HA A:HIS90 4.9 28.4 1.0 H51A A:COA302 4.9 31.9 1.0 HA A:THR89 4.9 25.6 1.0 MN A:MN304 5.0 22.8 0.7 CA A:THR91 5.0 26.5 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 N-(2,6- Diethylphenyl)-N'-(N-Ethylcarbamimidoyl)Urea


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 N-(2,6- Diethylphenyl)-N'-(N-Ethylcarbamimidoyl)Urea within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn304 b:22.8 occ:0.66 O3A A:COA302 2.1 26.2 1.0 OD1 A:ASP111 2.1 27.0 1.0 O A:HOH415 2.2 28.2 1.0 O A:HOH403 2.2 27.8 1.0 O A:HOH402 2.2 37.0 1.0 O A:HOH434 2.3 31.7 1.0 O2A A:COA302 2.9 32.5 1.0 P1A A:COA302 3.0 27.1 1.0 CG A:ASP111 3.1 24.0 1.0 HG1 A:THR89 3.3 26.9 1.0 HZ1 A:LYS157 3.4 28.7 1.0 OD2 A:ASP111 3.4 26.7 1.0 HG3 A:GLU153 3.8 30.2 1.0 O A:HOH570 3.9 34.5 1.0 OG1 A:THR89 3.9 22.4 1.0 HB3 A:GLU153 4.1 27.4 1.0 O1A A:COA302 4.1 33.8 1.0 OE2 A:GLU113 4.1 35.1 1.0 H A:ALA112 4.1 24.8 1.0 NZ A:LYS157 4.2 23.9 1.0 O A:HOH450 4.2 47.5 1.0 HZ2 A:LYS157 4.2 28.7 1.0 O A:ALA112 4.3 23.3 1.0 HE3 A:LYS157 4.3 28.8 1.0 O5B A:COA302 4.3 26.4 1.0 HA A:ASP111 4.4 26.2 1.0 CB A:ASP111 4.5 21.9 1.0 OE2 A:GLU153 4.5 29.4 1.0 CG A:GLU153 4.6 25.1 1.0 HB2 A:GLU153 4.6 27.4 1.0 CB A:GLU153 4.6 22.8 1.0 HE2 A:PHE149 4.7 32.6 1.0 HB2 A:ASP111 4.7 26.4 1.0 CE A:LYS157 4.7 24.0 1.0 HG2 A:GLU113 4.7 31.6 1.0 H A:HIS90 4.8 27.1 1.0 O A:HIS90 4.8 28.1 1.0 N A:ALA112 4.8 20.6 1.0 HZ3 A:LYS157 4.8 28.7 1.0 CA A:ASP111 4.9 21.8 1.0 HE2 A:LYS157 5.0 28.8 1.0 MN A:MN303 5.0 26.9 0.8 H18 A:FD7301 5.0 49.9 0.9

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