Magnesium in PDB 7rxf: Multi-Conformer Model of Apo Ketosteroid Isomerase Y57F Mutant From Pseudomonas Putida (Pksi) at 250 K

All present enzymatic activity of Multi-Conformer Model of Apo Ketosteroid Isomerase Y57F Mutant From Pseudomonas Putida (Pksi) at 250 K:
5.3.3.1;

The structure of Multi-Conformer Model of Apo Ketosteroid Isomerase Y57F Mutant From Pseudomonas Putida (Pksi) at 250 K, PDB code: 7rxf was solved by F.Yabukarski, T.Doukov, D.Herschlag, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.38 / 1.16
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	35.993, 74.139, 95.641, 90, 90, 90
R / Rfree (%)	15.2 / 17.1

The structure of Multi-Conformer Model of Apo Ketosteroid Isomerase Y57F Mutant From Pseudomonas Putida (Pksi) at 250 K also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Magnesium atom in the Multi-Conformer Model of Apo Ketosteroid Isomerase Y57F Mutant From Pseudomonas Putida (Pksi) at 250 K (pdb code 7rxf). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Multi-Conformer Model of Apo Ketosteroid Isomerase Y57F Mutant From Pseudomonas Putida (Pksi) at 250 K, PDB code: 7rxf:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Multi-Conformer Model of Apo Ketosteroid Isomerase Y57F Mutant From Pseudomonas Putida (Pksi) at 250 K


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Multi-Conformer Model of Apo Ketosteroid Isomerase Y57F Mutant From Pseudomonas Putida (Pksi) at 250 K within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg201 b:17.1 occ:0.57 O A:HOH393 2.0 33.2 1.0 O A:HOH415 2.0 33.6 1.0 O A:HOH303 2.1 24.4 1.0 O A:HOH316 2.1 23.5 1.0 O A:HOH344 2.1 30.9 1.0 HE1 A:HIS110 4.0 38.8 0.4 OD1 A:ASP35 4.0 14.7 0.5 OE1 A:GLN114 4.0 20.3 0.3 OD2 A:ASP35 4.0 16.9 0.5 OD2 A:ASP108 4.1 17.4 0.4 O A:HOH323 4.3 22.9 1.0 OD2 A:ASP108 4.3 16.2 0.4 HB1 A:ALA33 4.3 11.9 0.5 OD1 A:ASP35 4.3 14.3 0.5 OE1 A:GLN114 4.4 19.8 0.7 HE22 A:GLN114 4.4 17.5 0.3 CG A:ASP35 4.4 14.3 0.5 OD2 A:ASP34 4.4 15.1 0.5 HB1 A:ALA33 4.5 13.7 0.6 ND1 A:HIS110 4.5 30.2 0.4 CE1 A:HIS110 4.5 32.3 0.4 OD2 A:ASP108 4.6 12.8 0.2 OD2 A:ASP35 4.7 17.0 0.5 OD2 A:ASP34 4.7 15.9 0.5 HE1 A:HIS110 4.8 35.7 0.4 O A:HOH402 4.8 29.9 0.5 HB2 A:ASP108 4.8 19.2 0.4 HB2 A:ASP108 4.8 18.6 0.2 HE22 A:GLN114 4.8 21.3 0.7 CG A:ASP35 4.9 16.7 0.5 CD A:GLN114 4.9 19.2 0.3 NE2 A:GLN114 5.0 14.6 0.3

Magnesium binding site 2 out of 2 in the Multi-Conformer Model of Apo Ketosteroid Isomerase Y57F Mutant From Pseudomonas Putida (Pksi) at 250 K


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Multi-Conformer Model of Apo Ketosteroid Isomerase Y57F Mutant From Pseudomonas Putida (Pksi) at 250 K within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg202 b:23.1 occ:0.35 OD2 A:ASP21 1.9 15.2 0.3 O A:HOH412 1.9 24.1 0.6 O A:HOH357 1.9 20.3 0.6 O A:HOH352 2.2 35.5 0.6 OD2 A:ASP21 2.3 11.1 0.2 O A:HOH391 2.4 45.7 1.0 OD2 A:ASP21 2.5 17.6 0.5 OE1 A:GLU18 2.6 23.3 0.2 CG A:ASP21 3.0 11.8 0.3 HB3 A:ASP21 3.1 13.2 0.3 HH21 A:ARG67 3.2 22.7 0.6 HB3 A:ASP21 3.2 15.0 0.2 CG A:ASP21 3.4 13.4 0.2 HB3 A:ASP21 3.4 14.4 0.5 OE1 A:GLU18 3.5 27.4 0.4 CG A:ASP21 3.5 14.2 0.5 CD A:GLU18 3.5 23.9 0.2 CB A:ASP21 3.6 11.0 0.3 OE2 A:GLU18 3.8 24.5 0.2 CB A:ASP21 3.8 12.5 0.2 NH2 A:ARG67 3.9 18.9 0.6 HA A:GLU18 4.0 14.2 0.4 CB A:ASP21 4.0 12.0 0.5 HH22 A:ARG67 4.0 22.7 0.6 OD1 A:ASP21 4.0 13.2 0.3 HA A:GLU18 4.1 15.9 0.4 HB2 A:ASP21 4.1 13.2 0.3 HA A:GLU18 4.1 15.8 0.2 CD A:GLU18 4.2 21.5 0.4 O A:HOH330 4.2 22.1 1.0 HB3 A:GLU18 4.3 15.4 0.4 HB2 A:ASP21 4.3 15.0 0.2 O A:HOH417 4.3 41.0 1.0 HB2 A:ASP21 4.4 14.4 0.5 O A:GLU18 4.4 12.5 0.4 HB A:VAL22 4.4 15.2 0.3 OD1 A:ASP21 4.5 14.6 0.2 HB A:VAL22 4.5 10.2 0.3 OD1 A:ASP21 4.6 14.2 0.5 OE2 A:GLU18 4.6 28.0 0.4 O A:GLU18 4.6 10.9 0.4 C A:ASP21 4.7 10.9 0.3 O A:GLU18 4.7 8.7 0.2 HB A:VAL22 4.7 14.6 0.4 HG2 A:GLU18 4.7 22.1 0.4 HB3 A:GLU18 4.7 16.5 0.2 CA A:GLU18 4.7 11.8 0.4 CA A:ASP21 4.8 11.8 0.3 N A:VAL22 4.8 9.7 0.3 CG A:GLU18 4.9 15.5 0.2 CB A:GLU18 4.9 12.8 0.4 H A:VAL22 4.9 11.7 0.3 HE A:ARG67 4.9 26.5 0.6 CA A:GLU18 4.9 13.2 0.2 CA A:GLU18 4.9 13.2 0.4 O A:ASP21 5.0 11.9 0.3 HB3 A:GLU18 5.0 14.8 0.4

F.Yabukarski, T.Doukov, M.Pinney, J.Biel, J.Fraser, D.Herschlag. Ensemble-Function Relationships to Evaluate Catalysis in the Ketosteroid Isomerase Oxyanion Hole To Be Published.