Chlorine in PDB 7nb7: Structure of Mcl-1 Complex with Compound 6B

The structure of Structure of Mcl-1 Complex with Compound 6B, PDB code: 7nb7 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 / 2.82
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	89.281, 166.106, 44.874, 90, 90, 90
R / Rfree (%)	25.2 / 29.1

The binding sites of Chlorine atom in the Structure of Mcl-1 Complex with Compound 6B (pdb code 7nb7). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structure of Mcl-1 Complex with Compound 6B, PDB code: 7nb7:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Structure of Mcl-1 Complex with Compound 6B


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 6B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:29.8 occ:1.00 CL1 A:U6N401 0.0 29.8 1.0 C25 A:U6N401 1.7 23.5 1.0 C26 A:U6N401 2.7 22.7 1.0 C23 A:U6N401 2.7 22.3 1.0 C24 A:U6N401 3.0 22.1 1.0 O A:ALA227 3.2 16.9 1.0 C A:ALA227 3.4 17.0 1.0 C13 A:U6N401 3.5 14.2 1.0 CD1 A:PHE228 3.6 14.6 1.0 CB A:ALA227 3.7 17.9 1.0 N A:PHE228 3.7 16.0 1.0 CB A:MET231 3.8 21.2 1.0 C14 A:U6N401 3.8 13.9 1.0 C27 A:U6N401 4.0 22.8 1.0 CA A:PHE228 4.0 15.6 1.0 C22 A:U6N401 4.0 21.9 1.0 CE1 A:PHE228 4.1 14.5 1.0 CA A:ALA227 4.1 17.4 1.0 CG A:MET231 4.4 21.9 1.0 C28 A:U6N401 4.5 22.8 1.0 C12 A:U6N401 4.6 14.2 1.0 CG A:PHE228 4.7 15.0 1.0 CE A:MET231 4.7 21.7 1.0 CB A:PHE228 4.9 15.0 1.0 C A:PHE228 5.0 16.2 1.0

Chlorine binding site 2 out of 4 in the Structure of Mcl-1 Complex with Compound 6B


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Mcl-1 Complex with Compound 6B within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:29.5 occ:1.00 CL1 B:U6N401 0.0 29.5 1.0 C25 B:U6N401 1.7 23.2 1.0 C26 B:U6N401 2.7 22.7 1.0 C23 B:U6N401 2.7 21.3 1.0 C24 B:U6N401 3.1 20.4 1.0 O B:ALA227 3.2 24.1 1.0 C B:ALA227 3.4 23.8 1.0 CB B:MET231 3.6 26.1 1.0 CD1 B:PHE228 3.7 20.1 1.0 N B:PHE228 3.7 22.9 1.0 C13 B:U6N401 3.8 22.5 1.0 CA B:PHE228 3.9 22.5 1.0 CB B:ALA227 4.0 23.4 1.0 C27 B:U6N401 4.0 21.3 1.0 C22 B:U6N401 4.0 20.6 1.0 CG B:MET231 4.2 25.5 1.0 CA B:ALA227 4.3 23.7 1.0 CE1 B:PHE228 4.3 19.5 1.0 C14 B:U6N401 4.3 21.9 1.0 CE B:MET231 4.4 25.7 1.0 C28 B:U6N401 4.5 21.0 1.0 CG B:PHE228 4.7 20.5 1.0 C12 B:U6N401 4.7 23.2 1.0 CA B:MET231 4.8 28.3 1.0 C B:PHE228 4.8 26.1 1.0 N B:MET231 4.8 29.8 1.0 CB B:PHE228 4.9 21.1 1.0 O B:PHE228 5.0 28.8 1.0

Chlorine binding site 3 out of 4 in the Structure of Mcl-1 Complex with Compound 6B


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Mcl-1 Complex with Compound 6B within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl401 b:38.5 occ:1.00 CL1 C:U6N401 0.0 38.5 1.0 C25 C:U6N401 1.7 31.1 1.0 C26 C:U6N401 2.7 30.1 1.0 C23 C:U6N401 2.7 30.4 1.0 C24 C:U6N401 3.1 29.6 1.0 O C:ALA227 3.2 20.1 1.0 CD1 C:PHE228 3.3 27.4 1.0 C C:ALA227 3.3 19.9 1.0 C13 C:U6N401 3.5 21.3 1.0 N C:PHE228 3.5 20.9 1.0 CA C:PHE228 3.6 22.7 1.0 CB C:MET231 3.7 26.0 1.0 CB C:ALA227 3.8 20.0 1.0 CE1 C:PHE228 3.9 28.7 1.0 C27 C:U6N401 3.9 31.4 1.0 C22 C:U6N401 4.0 29.3 1.0 CA C:ALA227 4.2 20.2 1.0 C14 C:U6N401 4.2 21.6 1.0 CG C:MET231 4.3 26.0 1.0 C12 C:U6N401 4.3 21.2 1.0 CG C:PHE228 4.4 26.1 1.0 C28 C:U6N401 4.5 31.0 1.0 CB C:PHE228 4.6 24.4 1.0 C C:PHE228 4.7 23.1 1.0 O C:PHE228 4.8 22.5 1.0 CE1 C:PHE270 4.9 20.9 1.0 CD1 C:PHE270 4.9 20.9 1.0 CA C:MET231 5.0 26.2 1.0 CE C:MET231 5.0 26.4 1.0

Chlorine binding site 4 out of 4 in the Structure of Mcl-1 Complex with Compound 6B


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Mcl-1 Complex with Compound 6B within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl401 b:33.8 occ:1.00 CL1 D:U6N401 0.0 33.8 1.0 C25 D:U6N401 1.7 29.6 1.0 C26 D:U6N401 2.7 28.3 1.0 C23 D:U6N401 2.7 29.5 1.0 C24 D:U6N401 3.1 28.8 1.0 O D:ALA227 3.2 21.2 1.0 C D:ALA227 3.4 21.7 1.0 CB D:MET231 3.5 32.2 1.0 CD1 D:PHE228 3.6 23.2 1.0 C13 D:U6N401 3.7 20.0 1.0 N D:PHE228 3.7 22.1 1.0 CA D:PHE228 3.9 22.1 1.0 CB D:ALA227 3.9 21.7 1.0 C27 D:U6N401 3.9 28.1 1.0 C22 D:U6N401 4.0 28.6 1.0 CG D:MET231 4.1 33.7 1.0 CE1 D:PHE228 4.1 23.4 1.0 C14 D:U6N401 4.2 20.5 1.0 CA D:ALA227 4.2 21.8 1.0 C28 D:U6N401 4.5 29.4 1.0 CG D:PHE228 4.6 23.7 1.0 C12 D:U6N401 4.7 20.5 1.0 CA D:MET231 4.8 31.4 1.0 C D:PHE228 4.8 22.2 1.0 CB D:PHE228 4.9 23.1 1.0 N D:MET231 4.9 30.4 1.0 O D:PHE228 4.9 23.7 1.0 CE1 D:PHE270 5.0 22.8 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