Chlorine in PDB 6ybk: Structure of Mbp-Mcl-1 in Complex with Compound 4D

The structure of Structure of Mbp-Mcl-1 in Complex with Compound 4D, PDB code: 6ybk was solved by P.Dokurno, A.E.Surgenor, J.B.Murray, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.00
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	98.890, 136.600, 38.310, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 23.5

The structure of Structure of Mbp-Mcl-1 in Complex with Compound 4D also contains other interesting chemical elements:

Fluorine

(F)

1 atom

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

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Mbp-Mcl-1 in Complex with Compound 4D within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:68.3 occ:1.00 O A:ALA155 3.8 40.2 1.0 O A:HOH789 3.9 57.9 1.0 CG1 A:VAL0 3.9 38.0 1.0 O A:ALA154 4.1 35.8 1.0 N A:GLY157 4.4 43.1 1.0 CA A:GLY157 4.4 43.8 1.0 CB A:LYS4 4.6 47.6 1.0 O A:VAL0 4.6 35.2 1.0 O A:HOH792 4.6 63.8 1.0 C A:ALA155 4.6 39.6 1.0 O A:HOH624 4.7 51.0 1.0 CA A:LYS4 4.8 43.8 1.0 N A:LYS4 4.8 38.7 1.0 C A:SER156 4.8 43.5 1.0 CG2 A:ILE3 4.9 38.1 1.0 CG A:LYS4 5.0 58.5 1.0

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Mbp-Mcl-1 in Complex with Compound 4D within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:48.5 occ:1.00 CL1 A:OK2403 0.0 48.5 1.0 C7 A:OK2403 1.7 47.3 1.0 C6 A:OK2403 2.7 45.8 1.0 C8 A:OK2403 2.7 45.2 1.0 O1 A:OK2403 2.8 47.8 1.0 C9 A:OK2403 3.0 40.0 1.0 O A:ALA227 3.4 45.7 1.0 CB A:MET231 3.6 51.0 1.0 C A:ALA227 3.6 44.1 1.0 CD1 A:PHE228 3.8 40.6 1.0 C29 A:OK2403 3.9 48.4 1.0 CB A:ALA227 4.0 44.3 1.0 C12 A:OK2403 4.0 46.3 1.0 C10 A:OK2403 4.0 44.3 1.0 N A:PHE228 4.0 37.8 1.0 CE A:MET231 4.1 50.0 1.0 C39 A:OK2403 4.2 61.3 1.0 CG A:MET231 4.2 50.4 1.0 CA A:PHE228 4.2 40.4 1.0 C5 A:OK2403 4.3 53.2 1.0 CE1 A:PHE228 4.3 40.1 1.0 CA A:ALA227 4.4 42.9 1.0 C30 A:OK2403 4.4 46.2 1.0 C11 A:OK2403 4.5 45.4 1.0 CE1 A:PHE270 4.7 44.2 1.0 C4 A:OK2403 4.8 52.2 1.0 CG A:PHE228 4.9 42.8 1.0 CD1 A:PHE270 4.9 43.5 1.0 C28 A:OK2403 4.9 41.0 1.0 CA A:MET231 4.9 49.4 1.0 SD A:MET231 5.0 51.5 1.0

Z.Szlavik, M.Csekei, A.Paczal, Z.B.Szabo, S.Sipos, G.Radics, A.Proszenyak, B.Balint, J.Murray, J.Davidson, I.Chen, P.Dokurno, A.E.Surgenor, Z.M.Daniels, R.E.Hubbard, G.Le Toumelin-Braizat, A.Claperon, G.Lysiak-Auvity, A.M.Girard, A.Bruno, M.Chanrion, F.Colland, A.L.Maragno, D.Demarles, O.Geneste, A.Kotschy. Discovery of S64315, A Potent and Selective Mcl-1 Inhibitor. J.Med.Chem. V. 63 13762 2020.
ISSN: ISSN 0022-2623
PubMed: 33146521
DOI: 10.1021/ACS.JMEDCHEM.0C01234