Magnesium in PDB 7nrf: Crystal Structure of E.Coli Bama Beta-Barrel in Complex with Darobactin (Crystal Form 2)

The structure of Crystal Structure of E.Coli Bama Beta-Barrel in Complex with Darobactin (Crystal Form 2), PDB code: 7nrf was solved by R.P.Jakob, H.Kaur, J.K.Marzinek, R.Green, Y.Imai, J.Bolla, C.Robinson, P.J.Bond, K.Lewis, T.Maier, S.Hiller, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.85 / 2.20
Space group	I 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	79.61, 79.814, 89.346, 90, 106.42, 90
R / Rfree (%)	21.8 / 23.2

The binding sites of Magnesium atom in the Crystal Structure of E.Coli Bama Beta-Barrel in Complex with Darobactin (Crystal Form 2) (pdb code 7nrf). 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 Crystal Structure of E.Coli Bama Beta-Barrel in Complex with Darobactin (Crystal Form 2), PDB code: 7nrf:

Magnesium binding site 1 out of 1 in the Crystal Structure of E.Coli Bama Beta-Barrel in Complex with Darobactin (Crystal Form 2)


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 E.Coli Bama Beta-Barrel in Complex with Darobactin (Crystal Form 2) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1001 b:50.2 occ:1.00 OD2 A:ASP497 2.2 60.3 1.0 O A:HOH1112 2.6 47.5 1.0 CG A:ASP497 3.2 49.6 1.0 HB2 A:ASP497 3.3 52.4 1.0 CB A:ASP497 3.8 44.3 1.0 OD1 A:ASP498 4.0 62.1 1.0 HB3 A:ASP497 4.1 52.4 1.0 OD1 A:ASP497 4.2 51.5 1.0

H.Kaur, R.P.Jakob, J.K.Marzinek, R.Green, Y.Imai, J.R.Bolla, E.Agustoni, C.V.Robinson, P.J.Bond, K.Lewis, T.Maier, S.Hiller. The Antibiotic Darobactin Mimics A Beta-Strand to Inhibit Outer Membrane Insertasemimicking A Substrate Nature 2021.
ISSN: ESSN 1476-4687
DOI: 10.1038/S41586-021-03455-W