Magnesium in PDB 7nb4: Structure of Mcl-1 Complex with Compound 1

The structure of Structure of Mcl-1 Complex with Compound 1, PDB code: 7nb4 was solved by P.Dokurno, A.E.Surgenor, A.Kotschy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.90
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	39.739, 39.739, 328.268, 90, 90, 120
R / Rfree (%)	20.5 / 25.3

The structure of Structure of Mcl-1 Complex with Compound 1 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Magnesium atom in the Structure of Mcl-1 Complex with Compound 1 (pdb code 7nb4). 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 Structure of Mcl-1 Complex with Compound 1, PDB code: 7nb4:

Magnesium binding site 1 out of 1 in the Structure of Mcl-1 Complex with Compound 1


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Structure of Mcl-1 Complex with Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg402 b:50.4 occ:0.50 C5 A:PG6403 2.8 35.6 0.5 C8 A:PG6403 2.9 41.8 0.5 O3 A:PG6403 2.9 37.9 0.5 O5 A:PG6403 3.0 54.3 0.5 O1 A:PG6403 3.0 51.1 0.5 O A:HOH544 3.1 38.3 1.0 C2 A:PG6403 3.1 53.4 0.5 C6 A:PG6403 3.2 40.0 0.5 C9 A:PG6403 3.3 49.2 0.5 C3 A:PG6403 3.3 48.5 0.5 O2 A:PG6403 3.4 42.6 0.5 C11 A:PG6403 3.5 61.5 0.5 O4 A:PG6403 3.5 41.8 0.5 C1 A:PG6403 3.6 56.7 0.5 C10 A:PG6403 3.6 60.4 0.5 C7 A:PG6403 3.7 40.0 0.5 C4 A:PG6403 3.7 38.0 0.5 O A:HOH501 3.7 65.1 1.0 O6 A:PG6403 4.7 56.6 0.5 O A:HOH503 4.8 44.9 1.0

S.Sipos, B.Balint, Z.B.Szabo, L.Ondi, M.Csekei, Z.Szlavik, A.Proszenyak, J.B.Murray, J.Davidson, I.Chen, P.Dokurno, A.E.Surgenor, C.Pedder, R.E.Hubbard, A.L.Maragno, M.Chanrion, F.Colland, O.Geneste, A.Kotschy. The Effect of Core Replacement on S64315, A Selective Mcl-1 Inhibitor, and Its Analogues. Acs Omega V. 6 22073 2021.
ISSN: ESSN 2470-1343
PubMed: 34497901
DOI: 10.1021/ACSOMEGA.1C02595