Magnesium in PDB 6tww: Variant W229D/F290W-19 of the Last Common Ancestor of Gram-Negative Bacteria Beta-Lactamase Class A (GNCA4)

The structure of Variant W229D/F290W-19 of the Last Common Ancestor of Gram-Negative Bacteria Beta-Lactamase Class A (GNCA4), PDB code: 6tww was solved by J.A.Gavira, V.Risso, J.M.Sanchez-Ruiz, A.Romero-Rivera, S.C.L.Kamerlin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.31 / 1.38
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	78.230, 78.230, 198.322, 90.00, 90.00, 120.00
R / Rfree (%)	15.1 / 16.6

The structure of Variant W229D/F290W-19 of the Last Common Ancestor of Gram-Negative Bacteria Beta-Lactamase Class A (GNCA4) also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Magnesium atom in the Variant W229D/F290W-19 of the Last Common Ancestor of Gram-Negative Bacteria Beta-Lactamase Class A (GNCA4) (pdb code 6tww). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Variant W229D/F290W-19 of the Last Common Ancestor of Gram-Negative Bacteria Beta-Lactamase Class A (GNCA4), PDB code: 6tww:

Magnesium binding site 1 out of 1 in the Variant W229D/F290W-19 of the Last Common Ancestor of Gram-Negative Bacteria Beta-Lactamase Class A (GNCA4)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Variant W229D/F290W-19 of the Last Common Ancestor of Gram-Negative Bacteria Beta-Lactamase Class A (GNCA4) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1409 b:15.0 occ:1.00 O A:HOH1523 1.9 23.7 1.0 O A:HOH1732 2.1 29.6 1.0 O A:HOH1748 2.2 32.1 1.0 NE2 A:HIS293 2.2 28.4 1.0 NE2 A:HIS256 2.2 20.0 1.0 O A:HOH1755 2.3 37.7 1.0 CD2 A:HIS256 3.1 17.6 1.0 CE1 A:HIS293 3.1 26.1 1.0 CD2 A:HIS293 3.2 27.7 1.0 CE1 A:HIS256 3.3 18.8 1.0 O A:HOH1770 4.1 43.9 1.0 ND1 A:HIS293 4.2 31.2 1.0 OD2 A:ASP50 4.3 17.4 1.0 CG A:HIS256 4.3 16.9 1.0 CG A:HIS293 4.3 27.4 1.0 ND1 A:HIS256 4.3 17.2 1.0 CG2 A:THR53 4.5 16.5 1.0 O A:HOH1810 4.5 25.3 1.0 O A:HIS291 4.6 44.3 1.0 CB A:ALA52 5.0 13.0 1.0

V.Risso, A.Romero-Rivera, L.I.Gutierrez-Rus, M.Ortega-Munoz, F.Santoyo-Gonzalez, J.A.Gavira, J.M.Sanchez-Ruiz, S.Caroline, S.C.L.Kamerlin. Enhancing A De Novo Enzyme Activity By Computationally-Focused Ultra-Low-Throughput Screening Chem Sci 2020.
ISSN: ESSN 2041-6539
DOI: 10.1039/D0SC01935F