Magnesium in PDB 6xnb: The Crystal Structure of the S154Y Mutant Carbonyl Reductase From Leifsonia Xyli Explains Enhanced Activity For 3,5- Bis(Trifluoromethyl)Acetophenone Reduction

The structure of The Crystal Structure of the S154Y Mutant Carbonyl Reductase From Leifsonia Xyli Explains Enhanced Activity For 3,5- Bis(Trifluoromethyl)Acetophenone Reduction, PDB code: 6xnb was solved by T.Dinh, R.Phillips, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.94 / 1.16
Space group	P 42 21 2
Cell size a, b, c (Å), α, β, γ (°)	59.160, 59.160, 118.920, 90.00, 90.00, 90.00
R / Rfree (%)	16.2 / 17.5

The binding sites of Magnesium atom in the The Crystal Structure of the S154Y Mutant Carbonyl Reductase From Leifsonia Xyli Explains Enhanced Activity For 3,5- Bis(Trifluoromethyl)Acetophenone Reduction (pdb code 6xnb). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the The Crystal Structure of the S154Y Mutant Carbonyl Reductase From Leifsonia Xyli Explains Enhanced Activity For 3,5- Bis(Trifluoromethyl)Acetophenone Reduction, PDB code: 6xnb:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the The Crystal Structure of the S154Y Mutant Carbonyl Reductase From Leifsonia Xyli Explains Enhanced Activity For 3,5- Bis(Trifluoromethyl)Acetophenone Reduction


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of The Crystal Structure of the S154Y Mutant Carbonyl Reductase From Leifsonia Xyli Explains Enhanced Activity For 3,5- Bis(Trifluoromethyl)Acetophenone Reduction within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:31.4 occ:1.00 O A:HOH429 2.3 18.2 1.0 O A:HOH545 2.5 16.2 1.0 OE2 A:GLU42 3.7 17.8 1.0 H A:ALA63 3.9 14.2 1.0 HA A:LEU62 4.1 12.7 1.0 O A:ALA61 4.1 12.5 1.0 HB3 A:ALA61 4.2 14.6 1.0 CD A:GLU42 4.3 16.5 1.0 HG3 A:GLU42 4.3 18.1 1.0 OD1 A:ASN46 4.4 11.4 1.0 HD21 A:ASN46 4.5 13.2 1.0 O A:HOH691 4.5 18.8 1.0 HB3 A:ALA63 4.6 17.4 1.0 N A:ALA63 4.7 11.8 1.0 C A:ALA61 4.7 11.5 1.0 HD12 A:LEU62 4.7 25.3 1.0 OE1 A:GLU42 4.8 18.9 1.0 HB1 A:ALA61 4.8 14.6 1.0 HB2 A:ALA63 4.9 17.4 1.0 CA A:LEU62 4.9 10.6 1.0 CG A:GLU42 4.9 15.1 1.0 CB A:ALA61 4.9 12.2 1.0

Magnesium binding site 2 out of 3 in the The Crystal Structure of the S154Y Mutant Carbonyl Reductase From Leifsonia Xyli Explains Enhanced Activity For 3,5- Bis(Trifluoromethyl)Acetophenone Reduction


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of The Crystal Structure of the S154Y Mutant Carbonyl Reductase From Leifsonia Xyli Explains Enhanced Activity For 3,5- Bis(Trifluoromethyl)Acetophenone Reduction within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:9.8 occ:0.48 OXT A:GLN251 2.0 12.8 1.0 O A:HOH558 2.1 14.1 0.5 O A:HOH438 2.1 13.8 0.6 O A:HOH455 2.2 11.9 1.0 C A:GLN251 3.1 11.2 1.0 O A:GLN251 3.4 11.9 1.0 HA A:THR249 3.9 12.1 1.0 HG3 A:GLN251 3.9 17.3 1.0 HG11 A:VAL149 3.9 16.7 1.0 O A:HOH615 4.2 19.5 1.0 H A:GLN251 4.3 15.8 1.0 O A:TYR248 4.3 11.4 1.0 O A:HOH449 4.4 22.5 1.0 CA A:GLN251 4.4 10.9 1.0 HG2 A:GLN251 4.5 17.3 1.0 CG A:GLN251 4.6 14.4 1.0 N A:GLN251 4.6 13.2 1.0 O A:THR249 4.7 15.3 1.0 CA A:THR249 4.8 10.1 1.0 CG1 A:VAL149 4.8 13.9 1.0 O A:HOH444 4.9 13.5 1.0 C A:THR249 4.9 12.5 1.0 HG12 A:VAL149 5.0 16.7 1.0

Magnesium binding site 3 out of 3 in the The Crystal Structure of the S154Y Mutant Carbonyl Reductase From Leifsonia Xyli Explains Enhanced Activity For 3,5- Bis(Trifluoromethyl)Acetophenone Reduction


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of The Crystal Structure of the S154Y Mutant Carbonyl Reductase From Leifsonia Xyli Explains Enhanced Activity For 3,5- Bis(Trifluoromethyl)Acetophenone Reduction within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:21.1 occ:0.35 O A:HOH409 2.0 29.8 1.0 O A:HOH448 2.2 26.3 1.0 OD2 A:ASP103 4.0 22.6 1.0 OD1 A:ASP103 4.3 24.9 1.0 CG A:ASP103 4.6 26.4 1.0

T.Dinh, J.Li, R.Phillips. The Crystal Structure of the S154Y Mutant Carbonyl Reductase From Leifsonia Xyli Explains Enhanced Activity For 3,5-Bis(Trifluoromethyl)Acetophenone Reduction To Be Published.