Magnesium in PDB 7ejh: Crystal Structure of Kred Mutant-F147L/L153Q/Y190P/L199A/M205F/M206F and 2-Hydroxyisoindoline-1,3-Dione Complex

The structure of Crystal Structure of Kred Mutant-F147L/L153Q/Y190P/L199A/M205F/M206F and 2-Hydroxyisoindoline-1,3-Dione Complex, PDB code: 7ejh was solved by J.Cui, X.Huang, B.Wang, H.Zhao, J.Zhou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.73 / 1.73
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	131.079, 56.128, 129.036, 90, 103.76, 90
R / Rfree (%)	19.6 / 23.5

The binding sites of Magnesium atom in the Crystal Structure of Kred Mutant-F147L/L153Q/Y190P/L199A/M205F/M206F and 2-Hydroxyisoindoline-1,3-Dione Complex (pdb code 7ejh). 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 Kred Mutant-F147L/L153Q/Y190P/L199A/M205F/M206F and 2-Hydroxyisoindoline-1,3-Dione Complex, PDB code: 7ejh:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Crystal Structure of Kred Mutant-F147L/L153Q/Y190P/L199A/M205F/M206F and 2-Hydroxyisoindoline-1,3-Dione Complex


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 Kred Mutant-F147L/L153Q/Y190P/L199A/M205F/M206F and 2-Hydroxyisoindoline-1,3-Dione Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:12.6 occ:1.00 O B:HOH508 2.1 16.1 1.0 O B:HOH433 2.1 11.7 1.0 O B:GLN252 2.1 12.8 1.0 O A:HOH434 2.1 13.2 1.0 O A:HOH516 2.1 16.1 1.0 O A:GLN252 2.1 12.2 1.0 C A:GLN252 3.1 19.4 1.0 C B:GLN252 3.1 17.8 1.0 OXT A:GLN252 3.2 13.5 1.0 OXT B:GLN252 3.4 14.7 1.0 O A:HOH551 4.1 21.4 1.0 O B:HOH543 4.2 20.0 1.0 O A:HOH498 4.2 28.9 1.0 O A:TYR249 4.3 11.8 1.0 O B:TYR249 4.3 14.0 1.0 CA A:GLN252 4.5 14.2 1.0 O B:THR250 4.5 15.2 1.0 CA B:GLN252 4.5 16.4 1.0 CG1 B:VAL148 4.6 12.6 1.0 O A:THR250 4.7 14.1 1.0 N A:GLN252 4.7 10.2 1.0 CG1 A:VAL148 4.7 11.4 1.0 N B:GLN252 4.7 12.6 1.0 O A:HOH454 4.7 15.1 1.0 CA B:THR250 4.8 14.7 1.0 C B:THR250 4.8 18.1 1.0 O B:HOH450 4.8 16.6 1.0 CG A:GLN252 4.9 10.7 1.0 CA A:THR250 4.9 11.9 1.0 CG B:GLN252 4.9 14.3 1.0 C A:THR250 4.9 13.4 1.0

Magnesium binding site 2 out of 3 in the Crystal Structure of Kred Mutant-F147L/L153Q/Y190P/L199A/M205F/M206F and 2-Hydroxyisoindoline-1,3-Dione Complex


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 Kred Mutant-F147L/L153Q/Y190P/L199A/M205F/M206F and 2-Hydroxyisoindoline-1,3-Dione Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg301 b:13.2 occ:1.00 O D:HOH433 2.0 10.6 1.0 O C:HOH538 2.0 14.2 1.0 O C:HOH419 2.0 14.7 1.0 O D:HOH474 2.1 16.3 1.0 O C:GLN252 2.1 14.5 1.0 O D:GLN252 2.2 16.4 1.0 C C:GLN252 3.1 17.2 1.0 C D:GLN252 3.2 17.4 1.0 OXT C:GLN252 3.4 17.0 1.0 OXT D:GLN252 3.4 14.7 1.0 O C:HOH402 4.3 20.6 1.0 O D:HOH508 4.3 19.9 1.0 O C:TYR249 4.3 13.1 1.0 O C:HOH590 4.4 22.2 1.0 CA C:GLN252 4.4 17.5 1.0 O D:TYR249 4.4 19.6 1.0 O D:HOH483 4.5 32.1 1.0 CA D:GLN252 4.5 12.7 1.0 O D:THR250 4.6 18.6 1.0 CG1 D:VAL148 4.6 11.7 1.0 N C:GLN252 4.7 15.1 1.0 CG1 C:VAL148 4.7 11.4 1.0 N D:GLN252 4.8 14.0 1.0 O D:HOH448 4.8 19.9 1.0 O C:THR250 4.8 17.1 1.0 CG C:GLN252 4.8 10.7 1.0 CA D:THR250 4.9 16.9 1.0 C D:THR250 4.9 14.0 1.0 O C:HOH437 4.9 14.4 1.0 CA C:THR250 4.9 14.0 1.0 CG D:GLN252 5.0 13.0 1.0 C C:THR250 5.0 15.8 1.0

Magnesium binding site 3 out of 3 in the Crystal Structure of Kred Mutant-F147L/L153Q/Y190P/L199A/M205F/M206F and 2-Hydroxyisoindoline-1,3-Dione Complex


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 Kred Mutant-F147L/L153Q/Y190P/L199A/M205F/M206F and 2-Hydroxyisoindoline-1,3-Dione Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg302 b:43.3 occ:1.00 O B:HOH416 2.2 29.6 1.0 O C:HOH413 2.2 36.6 1.0 O C:HOH576 2.5 30.9 1.0 O C:HOH540 2.6 26.6 1.0 O B:HOH553 2.9 29.6 1.0 NH1 B:ARG108 3.8 33.9 1.0 O B:HOH580 4.1 34.3 1.0 NH1 C:ARG108 4.3 34.9 1.0 OD2 C:ASP116 4.4 27.6 1.0 OD2 B:ASP116 4.8 23.8 1.0 CD C:ARG108 5.0 32.4 1.0

X.Huang, J.Feng, J.Cui, G.Jiang, W.Harrison, X.Zang, J.Zhou, B.Wang, H.Zhao. Photoinduced Chemomimetic Biocatalysis For Enantioselective Intermolecular Radical Conjugate Addition Nat Catal 2022.
ISSN: ESSN 2520-1158
DOI: 10.1038/S41929-022-00777-4