Chlorine 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:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine 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 Chlorine atom.
In total only one binding site of Chlorine was determined in the Structure of Mcl-1 Complex with Compound 1, PDB code: 7nb4:

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl401 b:44.0 occ:1.00 CL1 A:U6Q401 0.0 44.0 1.0 C21 A:U6Q401 1.8 37.8 1.0 C19 A:U6Q401 2.7 37.3 1.0 C22 A:U6Q401 2.7 41.8 1.0 C20 A:U6Q401 3.0 37.8 1.0 O A:ALA227 3.1 35.2 1.0 C A:ALA227 3.5 35.4 1.0 CB A:MET231 3.6 38.6 1.0 O A:HOH520 3.8 40.5 1.0 C15 A:U6Q401 3.8 35.9 1.0 CD1 A:PHE228 3.9 37.3 1.0 N A:PHE228 3.9 32.7 1.0 CB A:ALA227 4.0 36.6 1.0 C23 A:U6Q401 4.0 42.9 1.0 CA A:PHE228 4.0 32.3 1.0 C18 A:U6Q401 4.0 36.9 1.0 O A:HOH562 4.1 42.9 1.0 C16 A:U6Q401 4.2 37.7 1.0 CA A:ALA227 4.2 36.1 1.0 CG A:MET231 4.4 44.3 1.0 CE1 A:PHE228 4.4 31.6 1.0 C24 A:U6Q401 4.5 36.3 1.0 CE A:MET231 4.5 50.6 1.0 N A:MET231 4.8 41.0 1.0 CA A:MET231 4.8 38.0 1.0 CG A:PHE228 4.8 34.4 1.0 C14 A:U6Q401 4.9 36.6 1.0 C A:PHE228 4.9 34.3 1.0 CB A:PHE228 5.0 33.8 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