Magnesium in PDB 7n8l: Pptt Pap(Coa) 9016 Complex

All present enzymatic activity of Pptt Pap(Coa) 9016 Complex:
2.7.8.7;

The structure of Pptt Pap(Coa) 9016 Complex, PDB code: 7n8l was solved by J.W.Mosior, J.C.Sacchettini, Tb Structural Genomics Consortium (Tbsgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.78 / 2.26
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	134.746, 63.474, 79.868, 90, 123.51, 90
R / Rfree (%)	20.9 / 25.2

The binding sites of Magnesium atom in the Pptt Pap(Coa) 9016 Complex (pdb code 7n8l). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Pptt Pap(Coa) 9016 Complex, PDB code: 7n8l:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Pptt Pap(Coa) 9016 Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Pptt Pap(Coa) 9016 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:28.6 occ:1.00 O A:HOH424 2.0 26.6 1.0 O2A A:COA301 2.0 36.6 1.0 OD1 A:ASP114 2.0 22.4 1.0 O A:HOH406 2.1 19.0 1.0 O A:HOH401 2.1 18.8 1.0 O A:HOH410 2.2 38.3 1.0 P1A A:COA301 3.0 26.2 1.0 CG A:ASP114 3.1 32.4 1.0 O1A A:COA301 3.4 33.2 1.0 OD2 A:ASP114 3.4 23.4 1.0 OE2 A:GLU116 3.5 33.2 1.0 OG1 A:THR92 3.9 26.0 1.0 O3A A:COA301 3.9 27.4 1.0 O A:ALA115 4.0 17.1 1.0 O A:HOH468 4.0 29.9 1.0 O A:HOH415 4.2 30.6 1.0 NZ A:LYS161 4.4 24.4 1.0 CB A:ASP114 4.4 16.2 1.0 CD A:GLU116 4.4 30.4 1.0 O5B A:COA301 4.5 25.4 1.0 CG A:GLU157 4.5 24.0 1.0 CG A:GLU116 4.5 30.1 1.0 OE1 A:GLU157 4.7 28.9 1.0 CB A:GLU157 4.7 16.5 1.0 N A:ALA115 4.7 18.0 1.0 C A:ALA115 4.9 22.7 1.0 CA A:ASP114 4.9 22.3 1.0 CE A:LYS161 5.0 28.4 1.0

Magnesium binding site 2 out of 4 in the Pptt Pap(Coa) 9016 Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Pptt Pap(Coa) 9016 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg304 b:25.1 occ:0.83 ND1 A:HIS93 1.9 26.2 1.0 O3A A:COA301 1.9 27.4 1.0 O A:HOH426 2.0 28.7 1.0 O A:HOH458 2.1 36.3 1.0 O A:HIS93 2.1 25.2 1.0 O A:HOH415 2.2 30.6 1.0 CE1 A:HIS93 2.5 29.2 1.0 CG A:HIS93 3.1 26.6 1.0 C A:HIS93 3.2 27.0 1.0 P1A A:COA301 3.2 26.2 1.0 N A:HIS93 3.6 23.2 1.0 O1A A:COA301 3.7 33.2 1.0 CA A:HIS93 3.7 19.2 1.0 NE2 A:HIS93 3.8 27.7 1.0 CB A:HIS93 3.8 21.0 1.0 CD2 A:HIS93 4.0 25.6 1.0 O5B A:COA301 4.1 25.4 1.0 C5B A:COA301 4.3 28.1 1.0 OE2 A:GLU51 4.3 28.3 1.0 OE1 A:GLU51 4.4 32.5 1.0 N A:CYS94 4.4 18.6 1.0 O2A A:COA301 4.4 36.6 1.0 CD A:GLU51 4.5 38.8 1.0 O A:HOH401 4.5 18.8 1.0 O A:HOH406 4.5 19.0 1.0 CA A:CYS94 4.8 19.1 1.0 C A:THR92 4.8 21.6 1.0

Magnesium binding site 3 out of 4 in the Pptt Pap(Coa) 9016 Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Pptt Pap(Coa) 9016 Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg303 b:21.8 occ:1.00 O1A B:COA301 2.0 30.6 1.0 O B:HOH410 2.0 20.4 1.0 OD1 B:ASP114 2.1 16.1 1.0 O B:HOH415 2.1 22.6 1.0 O B:HOH417 2.3 22.0 1.0 O B:HOH402 2.3 20.2 1.0 P1A B:COA301 2.8 31.8 1.0 O2A B:COA301 3.1 40.4 1.0 CG B:ASP114 3.2 23.4 1.0 OD2 B:ASP114 3.6 14.3 1.0 O3A B:COA301 3.7 32.7 1.0 OE2 B:GLU116 3.9 27.4 1.0 OG1 B:THR92 3.9 17.0 1.0 O B:HOH481 4.0 35.3 1.0 NZ B:LYS161 4.2 22.8 1.0 CG B:GLU157 4.3 25.0 1.0 O B:ALA115 4.3 10.6 1.0 O5B B:COA301 4.3 25.1 1.0 O B:HOH470 4.4 25.4 1.0 OE1 B:GLU157 4.4 23.8 1.0 CB B:GLU157 4.4 15.9 1.0 CB B:ASP114 4.4 21.2 1.0 CE B:LYS161 4.7 20.7 1.0 CD B:GLU116 4.8 32.2 1.0 CD B:GLU157 4.9 24.1 1.0 N B:ALA115 4.9 17.5 1.0 CG B:GLU116 4.9 28.9 1.0 CA B:ASP114 5.0 19.7 1.0

Magnesium binding site 4 out of 4 in the Pptt Pap(Coa) 9016 Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Pptt Pap(Coa) 9016 Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg304 b:30.6 occ:0.89 O3A B:COA301 1.9 32.7 1.0 O B:HOH403 2.0 29.3 1.0 O B:HIS93 2.0 23.8 1.0 O B:HOH477 2.1 30.0 1.0 O B:HOH470 2.2 25.4 1.0 ND1 B:HIS93 2.5 25.0 1.0 CE1 B:HIS93 3.1 29.5 1.0 C B:HIS93 3.1 26.3 1.0 P1A B:COA301 3.3 31.8 1.0 CG B:HIS93 3.6 30.6 1.0 O2A B:COA301 3.7 40.4 1.0 N B:HIS93 3.8 27.1 1.0 CA B:HIS93 3.9 17.2 1.0 CB B:HIS93 4.1 20.6 1.0 N B:CYS94 4.2 23.2 1.0 O B:HOH415 4.2 22.6 1.0 O5B B:COA301 4.3 25.1 1.0 O B:HOH402 4.3 20.2 1.0 NE2 B:HIS93 4.4 32.4 1.0 O1A B:COA301 4.4 30.6 1.0 OE2 B:GLU51 4.4 29.0 1.0 C5B B:COA301 4.5 33.6 1.0 CA B:CYS94 4.5 15.4 1.0 CD2 B:HIS93 4.6 29.2 1.0 OE1 B:GLU51 4.7 34.3 1.0 CD B:GLU51 4.8 29.0 1.0 C B:THR92 5.0 22.1 1.0

S.Ottavi, S.M.Scarry, J.Mosior, Y.Ling, J.Roberts, A.Singh, D.Zhang, L.Goullieux, C.Roubert, E.Bacque, H.R.Lagiakos, J.Vendome, F.Moraca, K.Li, A.J.Perkowski, R.Ramesh, M.M.Bowler, W.Tracy, V.A.Feher, J.C.Sacchettini, B.S.Gold, C.F.Nathan, J.Aube. In Vitro and in Vivo Inhibition of the Mycobacterium Tuberculosis Phosphopantetheinyl Transferase Pptt By Amidinoureas. J.Med.Chem. V. 65 1996 2022.
ISSN: ISSN 0022-2623
PubMed: 35044775
DOI: 10.1021/ACS.JMEDCHEM.1C01565