Magnesium in PDB 6hnq: Tarp-6RBOP-(CH2)6NH2

The structure of Tarp-6RBOP-(CH2)6NH2, PDB code: 6hnq was solved by Y.Guo, T.Stehle, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.51 / 2.40
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	95.410, 211.250, 122.680, 90.00, 91.61, 90.00
R / Rfree (%)	18.4 / 22.8

The structure of Tarp-6RBOP-(CH2)6NH2 also contains other interesting chemical elements:

Chlorine

(Cl)

17 atoms

The binding sites of Magnesium atom in the Tarp-6RBOP-(CH2)6NH2 (pdb code 6hnq). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Tarp-6RBOP-(CH2)6NH2, PDB code: 6hnq:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Tarp-6RBOP-(CH2)6NH2


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Tarp-6RBOP-(CH2)6NH2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg402 b:63.7 occ:1.00 OD2 B:ASP316 3.7 63.4 1.0 OD2 C:ASP316 3.9 45.4 1.0 OD2 F:ASP316 4.1 59.7 1.0 OD1 B:ASP316 4.2 51.3 1.0 CG B:ASP316 4.3 44.0 1.0 OD1 C:ASP316 4.5 45.8 1.0 CG C:ASP316 4.6 42.9 1.0 CB B:ALA319 4.7 39.1 1.0 CB B:LEU318 4.7 36.8 1.0 N B:ALA319 4.8 36.5 1.0 CG F:ASP316 4.9 47.9 1.0 OD1 F:ASP316 5.0 59.6 1.0 CB C:LEU318 5.0 37.5 1.0 CA B:ALA319 5.0 39.3 1.0

Magnesium binding site 2 out of 4 in the Tarp-6RBOP-(CH2)6NH2


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Tarp-6RBOP-(CH2)6NH2 within 5.0Å range: probe atom residue distance (Å) B Occ E:Mg402 b:60.3 occ:1.00 OD2 E:ASP316 4.2 67.1 1.0 OD2 Q:ASP316 4.3 64.5 1.0 OD2 G:ASP316 4.4 67.3 1.0 OD1 E:ASP316 4.6 53.6 1.0 CG E:ASP316 4.7 51.7 1.0 CD1 Q:ILE322 4.8 39.8 1.0 CB Q:ALA319 4.8 43.9 1.0 OD1 Q:ASP316 4.8 61.9 1.0 CB E:ALA319 4.8 45.0 1.0 CB E:LEU318 4.8 42.3 1.0 CD1 E:ILE322 4.9 33.7 1.0 OD1 G:ASP316 4.9 67.9 1.0 CB G:ALA319 4.9 36.0 1.0 CG Q:ASP316 4.9 50.6 1.0 CG G:ASP316 5.0 52.1 1.0 N E:ALA319 5.0 39.9 1.0

Magnesium binding site 3 out of 4 in the Tarp-6RBOP-(CH2)6NH2


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Tarp-6RBOP-(CH2)6NH2 within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg402 b:71.9 occ:1.00 OD2 D:ASP316 3.3 74.4 1.0 OD2 A:ASP316 3.8 80.0 1.0 CG D:ASP316 4.0 56.6 1.0 OD1 D:ASP316 4.0 55.7 1.0 OD2 P:ASP316 4.4 72.2 1.0 CG A:ASP316 4.6 60.7 1.0 CB D:ALA319 4.7 49.6 1.0 OD1 A:ASP316 4.7 66.6 1.0 CB D:LEU318 4.8 49.3 1.0 N D:ALA319 4.9 42.5 1.0

Magnesium binding site 4 out of 4 in the Tarp-6RBOP-(CH2)6NH2


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Tarp-6RBOP-(CH2)6NH2 within 5.0Å range: probe atom residue distance (Å) B Occ I:Mg402 b:66.5 occ:1.00 OD2 I:ASP316 3.8 62.9 1.0 OD2 H:ASP316 3.9 67.6 1.0 OD1 I:ASP316 4.1 47.9 1.0 CG I:ASP316 4.3 48.1 1.0 CB I:LEU318 4.5 36.4 1.0 OD1 H:ASP316 4.5 58.1 1.0 CG H:ASP316 4.5 50.1 1.0 CB H:ALA319 4.6 35.6 1.0 CB I:ALA319 4.7 36.7 1.0 OD2 O:ASP316 4.7 58.1 1.0 N I:ALA319 4.7 32.0 1.0 O H:HOH620 4.7 45.1 1.0 CA I:ALA319 4.9 34.4 1.0

D.Gerlach, Y.Guo, C.De Castro, S.H.Kim, K.Schlatterer, F.F.Xu, C.Pereira, P.H.Seeberger, S.Ali, J.Codee, W.Sirisarn, B.Schulte, C.Wolz, J.Larsen, A.Molinaro, B.L.Lee, G.Xia, T.Stehle, A.Peschel. Methicillin-Resistant Staphylococcus Aureus Alters Cell Wall Glycosylation to Evade Immunity. Nature V. 563 705 2018.
ISSN: ESSN 1476-4687
PubMed: 30464342
DOI: 10.1038/S41586-018-0730-X