Magnesium in PDB 4m6u: P. Putida Mandelate Racemase Co-Crystallized with Tartronic Acid

All present enzymatic activity of P. Putida Mandelate Racemase Co-Crystallized with Tartronic Acid:
5.1.2.2;

The structure of P. Putida Mandelate Racemase Co-Crystallized with Tartronic Acid, PDB code: 4m6u was solved by A.D.Lietzan, M.St. Maurice, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.38 / 1.80
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	149.350, 149.350, 177.752, 90.00, 90.00, 90.00
R / Rfree (%)	14.7 / 17.1

The binding sites of Magnesium atom in the P. Putida Mandelate Racemase Co-Crystallized with Tartronic Acid (pdb code 4m6u). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the P. Putida Mandelate Racemase Co-Crystallized with Tartronic Acid, PDB code: 4m6u:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the P. Putida Mandelate Racemase Co-Crystallized with Tartronic Acid


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of P. Putida Mandelate Racemase Co-Crystallized with Tartronic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg401 b:9.4 occ:1.00 OE2 A:GLU221 2.2 14.1 1.0 OE1 A:GLU247 2.2 15.0 1.0 O A:HOH839 2.2 13.8 1.0 O2 A:TTN402 2.2 16.2 0.9 OD2 A:ASP195 2.2 12.1 1.0 O3 A:TTN402 2.4 18.9 0.9 C2 A:TTN402 2.5 24.6 0.9 C1 A:TTN402 2.7 19.5 0.9 CD A:GLU247 2.9 13.3 1.0 OE2 A:GLU247 3.1 16.6 1.0 CG A:ASP195 3.2 13.0 1.0 CD A:GLU221 3.3 12.6 1.0 OD1 A:ASP195 3.5 12.1 1.0 O1 A:TTN402 3.9 25.8 0.9 CG A:GLU221 4.0 11.7 1.0 NZ A:LYS164 4.0 13.4 1.0 C3 A:TTN402 4.0 22.6 0.9 ND2 A:ASN197 4.0 18.6 1.0 NZ A:LYS166 4.1 23.4 1.0 OE1 A:GLU221 4.2 11.6 1.0 O A:HOH527 4.3 12.5 1.0 CG A:GLU247 4.4 12.0 1.0 OE1 A:GLU222 4.4 12.9 1.0 CD2 A:HIS297 4.4 14.2 1.0 NE2 A:HIS297 4.5 13.9 1.0 CB A:ASP195 4.5 12.5 1.0 CE A:MET268 4.5 11.8 1.0 CE A:LYS164 4.6 12.2 1.0 O5 A:TTN402 4.7 21.4 0.9 O4 A:TTN402 4.8 26.1 0.9 CG A:ASN197 4.9 18.3 1.0 CE A:LYS166 5.0 28.6 1.0

Magnesium binding site 2 out of 2 in the P. Putida Mandelate Racemase Co-Crystallized with Tartronic Acid


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of P. Putida Mandelate Racemase Co-Crystallized with Tartronic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg401 b:11.3 occ:1.00 O3 B:TTN402 2.0 21.4 0.9 O5 B:TTN402 2.1 22.3 0.9 OE2 B:GLU221 2.1 17.1 1.0 O B:HOH787 2.1 15.9 1.0 OE1 B:GLU247 2.1 15.8 1.0 OD2 B:ASP195 2.2 13.3 1.0 C3 B:TTN402 2.7 22.4 0.9 C2 B:TTN402 2.7 25.6 0.9 CD B:GLU247 2.9 16.4 1.0 OE2 B:GLU247 3.1 19.9 1.0 CG B:ASP195 3.2 15.5 1.0 CD B:GLU221 3.2 15.6 1.0 OD1 B:ASP195 3.5 15.4 1.0 O4 B:TTN402 3.9 29.2 0.9 CG B:GLU221 4.0 14.0 1.0 C1 B:TTN402 4.0 23.0 0.9 NZ B:LYS164 4.0 17.3 1.0 ND2 B:ASN197 4.0 22.8 1.0 NZ B:LYS166 4.1 24.3 1.0 O1 B:TTN402 4.1 23.8 0.9 OE1 B:GLU221 4.2 16.8 1.0 OE1 B:GLU222 4.3 14.1 1.0 CG B:GLU247 4.4 14.2 1.0 O B:HOH512 4.4 14.7 1.0 CD2 B:HIS297 4.5 14.8 1.0 NE2 B:HIS297 4.5 15.5 1.0 CB B:ASP195 4.5 15.7 1.0 CE B:MET268 4.6 13.8 1.0 CE B:LYS164 4.6 17.2 1.0 CG B:ASN197 4.9 22.3 1.0 CE B:LYS166 5.0 30.9 1.0

M.Nagar, A.D.Lietzan, M.St Maurice, S.L.Bearne. Potent Inhibition of Mandelate Racemase By A Fluorinated Substrate-Product Analogue with A Novel Binding Mode. Biochemistry V. 53 1169 2014.
ISSN: ISSN 0006-2960
PubMed: 24472022
DOI: 10.1021/BI401703H