Magnesium in PDB 6ntj: Neutron/X-Ray Crystal Structure of Aac-Via Bound to Gentamicin C1A

All present enzymatic activity of Neutron/X-Ray Crystal Structure of Aac-Via Bound to Gentamicin C1A:
2.3.1.81;

The structure of Neutron/X-Ray Crystal Structure of Aac-Via Bound to Gentamicin C1A, PDB code: 6ntj was solved by M.J.Cuneo, P.Kumar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	N/A / 1.90
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	89.319, 86.228, 51.003, 90.00, 120.40, 90.00
R / Rfree (%)	26.5 / 30.9

The binding sites of Magnesium atom in the Neutron/X-Ray Crystal Structure of Aac-Via Bound to Gentamicin C1A (pdb code 6ntj). 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 Neutron/X-Ray Crystal Structure of Aac-Via Bound to Gentamicin C1A, PDB code: 6ntj:

Magnesium binding site 1 out of 1 in the Neutron/X-Ray Crystal Structure of Aac-Via Bound to Gentamicin C1A


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Neutron/X-Ray Crystal Structure of Aac-Via Bound to Gentamicin C1A within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:55.6 occ:0.50 O A:HOH408 1.8 42.3 1.0 O A:HOH411 2.0 43.1 1.0 D2 A:HOH408 2.0 50.8 1.0 D2 A:HOH411 2.2 51.8 1.0 D1 A:HOH408 2.5 50.8 1.0 O A:HOH485 2.6 58.0 1.0 D1 A:HOH411 2.9 51.8 1.0 OD2 A:ASP145 3.0 42.4 1.0 OD1 A:ASP145 3.6 35.6 1.0 CG A:ASP145 3.7 39.4 1.0 DD21 A:ASN73 3.7 48.0 1.0 HD21 A:ASN73 3.7 48.0 0.0 D1 A:HOH522 3.9 72.1 1.0 O A:THR71 3.9 37.8 1.0 DE2 A:HIS171 4.0 71.3 0.2 HE2 A:HIS171 4.0 71.3 0.8 HB2 A:PRO144 4.1 44.4 1.0 HB A:THR71 4.2 59.7 1.0 O A:HOH522 4.4 60.1 1.0 HE1 A:HIS171 4.4 77.0 1.0 D2 A:HOH522 4.4 72.1 1.0 HG2 A:PRO144 4.6 50.4 1.0 D1 A:HOH498 4.6 53.6 1.0 ND2 A:ASN73 4.6 40.0 1.0 D2 A:HOH498 4.7 53.6 1.0 O A:HOH498 4.7 44.6 1.0 NE2 A:HIS171 4.8 59.4 1.0 HD22 A:ASN73 4.9 48.0 0.1 DD22 A:ASN73 4.9 48.0 0.8 CE1 A:HIS171 5.0 64.2 1.0

P.Kumar, P.K.Agarwal, M.B.Waddell, T.Mittag, E.H.Serpersu, M.J.Cuneo. Low-Barrier and Canonical Hydrogen Bonds Modulate Activity and Specificity of A Catalytic Triad. Angew.Chem.Int.Ed.Engl. V. 58 16260 2019.
ISSN: ESSN 1521-3773
PubMed: 31515870
DOI: 10.1002/ANIE.201908535