Magnesium in PDB 4dbh: Crystal Structure of CG1458 with Inhibitor

The structure of Crystal Structure of CG1458 with Inhibitor, PDB code: 4dbh was solved by T.T.Ran, W.W.Wang, D.Q.Xu, Y.Y.Gao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.94
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	46.040, 67.240, 168.566, 90.00, 90.00, 90.00
R / Rfree (%)	17.1 / 22

The binding sites of Magnesium atom in the Crystal Structure of CG1458 with Inhibitor (pdb code 4dbh). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Crystal Structure of CG1458 with Inhibitor, PDB code: 4dbh:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Crystal Structure of CG1458 with Inhibitor


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of CG1458 with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg401 b:12.3 occ:1.00 OD2 A:ASP147 1.9 10.2 1.0 OE2 A:GLU118 2.0 10.3 1.0 OE1 A:GLU116 2.1 12.8 1.0 O4 A:OXL402 2.1 19.9 1.0 O A:HOH501 2.2 8.9 1.0 O3 A:OXL402 2.3 16.4 1.0 C2 A:OXL402 2.9 21.9 1.0 CG A:ASP147 2.9 9.2 1.0 C1 A:OXL402 3.0 20.2 1.0 CD A:GLU118 3.1 11.4 1.0 CD A:GLU116 3.3 12.1 1.0 NZ A:LYS164 3.3 17.1 1.0 CB A:ASP147 3.4 8.3 1.0 OE1 A:GLU118 3.5 13.8 1.0 OE2 A:GLU116 3.9 15.1 1.0 OD1 A:ASP147 4.0 9.1 1.0 O2 A:OXL402 4.1 23.5 1.0 O1 A:OXL402 4.1 19.6 1.0 CZ A:PHE90 4.2 9.4 1.0 CG A:GLU118 4.3 10.1 1.0 CB A:GLU116 4.4 9.7 1.0 N A:SER238 4.4 8.0 1.0 CG A:GLU116 4.5 10.5 1.0 CB A:SER238 4.5 11.0 1.0 CE1 A:PHE90 4.5 9.1 1.0 CE A:LYS164 4.6 14.2 1.0 O A:ILE66 4.7 8.8 1.0 O A:ASP147 4.7 9.0 1.0 CA A:GLY237 4.7 8.1 1.0 CA A:ASP147 4.8 8.2 1.0 C A:GLY237 4.9 8.1 1.0

Magnesium binding site 2 out of 3 in the Crystal Structure of CG1458 with Inhibitor


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of CG1458 with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg401 b:13.2 occ:1.00 OE2 B:GLU118 2.1 15.3 1.0 OD2 B:ASP147 2.1 14.1 1.0 OE1 B:GLU116 2.1 10.8 1.0 O2 B:OXL402 2.2 18.1 1.0 O B:HOH501 2.2 13.0 1.0 O3 B:OXL402 2.2 22.6 1.0 C1 B:OXL402 2.9 22.8 1.0 C2 B:OXL402 2.9 23.7 1.0 CG B:ASP147 3.1 11.8 1.0 CD B:GLU118 3.1 13.0 1.0 CD B:GLU116 3.3 13.5 1.0 CB B:ASP147 3.4 11.1 1.0 OE1 B:GLU118 3.5 14.4 1.0 NZ B:LYS164 3.9 13.9 1.0 OE2 B:GLU116 4.0 16.7 1.0 O1 B:OXL402 4.1 22.2 1.0 O4 B:OXL402 4.2 23.6 1.0 OD1 B:ASP147 4.2 11.7 1.0 N B:SER238 4.3 11.4 1.0 CZ B:PHE90 4.3 10.2 1.0 CB B:SER238 4.4 12.4 1.0 CG B:GLU118 4.4 11.8 1.0 O B:ILE66 4.4 9.9 1.0 CB B:GLU116 4.5 11.3 1.0 CG B:GLU116 4.5 12.7 1.0 CA B:GLY237 4.6 11.6 1.0 CE1 B:PHE90 4.7 10.3 1.0 C B:GLY237 4.8 10.8 1.0 O B:ASP147 4.9 11.0 1.0 CA B:ASP147 4.9 9.8 1.0 CE B:LYS164 5.0 12.9 1.0

Magnesium binding site 3 out of 3 in the Crystal Structure of CG1458 with Inhibitor


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Crystal Structure of CG1458 with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg403 b:25.4 occ:1.00 O B:HOH576 1.8 25.2 1.0 O B:HOH579 1.9 28.7 1.0 O B:HOH577 2.0 23.1 1.0 O B:HOH578 2.1 20.8 1.0 O B:HOH518 2.3 18.2 1.0 O B:HOH575 2.5 18.9 1.0 OD1 B:ASP197 4.3 25.8 1.0 O B:HOH541 4.5 18.1 1.0 OD2 B:ASP197 4.6 24.2 1.0 O B:HOH596 4.7 29.3 1.0 CE1 B:HIS196 4.7 15.4 1.0 O B:HOH581 4.7 32.0 1.0 CG B:ASP197 4.9 24.2 1.0

T.Ran, Y.Gao, M.Marsh, W.Zhu, M.Wang, X.Mao, L.Xu, D.Xu, W.Wang. Crystal Structures of CG1458 Reveal A Catalytic Lid Domain and A Common Catalytic Mechanism For Fah Family. Biochem.J. V. 449 51 2013.
ISSN: ISSN 0264-6021
PubMed: 23046410
DOI: 10.1042/BJ20120913