Chlorine in PDB 6p3p: Crystal Structure of Mcl-1 in Complex with Compound 65

The structure of Crystal Structure of Mcl-1 in Complex with Compound 65, PDB code: 6p3p was solved by A.V.Toms, B.Follows, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.60 / 1.61
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	38.229, 48.245, 40.707, 90.00, 108.50, 90.00
R / Rfree (%)	19 / 21.3

The structure of Crystal Structure of Mcl-1 in Complex with Compound 65 also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Chlorine atom in the Crystal Structure of Mcl-1 in Complex with Compound 65 (pdb code 6p3p). 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 Crystal Structure of Mcl-1 in Complex with Compound 65, PDB code: 6p3p:

Chlorine binding site 1 out of 1 in the Crystal Structure of Mcl-1 in Complex with Compound 65


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Mcl-1 in Complex with Compound 65 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:27.4 occ:0.95 CL A:NQJ501 0.0 27.4 0.9 C22 A:NQJ501 1.7 24.1 0.9 C21 A:NQJ501 2.7 23.7 0.9 C17 A:NQJ501 2.7 25.2 0.9 N2 A:NQJ501 2.9 26.9 0.9 O A:HOH634 3.4 39.5 1.0 O A:ALA227 3.4 18.5 1.0 CB A:MET231 3.7 21.9 1.0 C A:ALA227 3.8 19.4 1.0 CD1 A:PHE228 3.8 16.3 1.0 O A:HOH643 3.8 30.1 1.0 CE A:MET231 3.9 28.0 1.0 C20 A:NQJ501 4.0 23.6 0.9 C18 A:NQJ501 4.0 24.2 0.9 CB A:ALA227 4.0 21.6 1.0 N A:PHE228 4.2 19.1 1.0 CE1 A:PHE228 4.2 16.2 1.0 CG A:MET231 4.2 23.4 1.0 CA A:PHE228 4.3 18.3 1.0 C15 A:NQJ501 4.5 28.3 0.9 CA A:ALA227 4.5 21.3 1.0 C19 A:NQJ501 4.5 24.0 0.9 S2 A:NQJ501 4.6 29.1 0.9 CG A:PHE228 4.9 16.7 1.0 SD A:MET231 5.0 27.5 1.0 CD1 A:PHE270 5.0 15.1 1.0

B.Follows, S.Fessler, T.Baumeister, A.M.Campbell, M.M.Zablocki, H.Li, D.Gotur, Z.Wang, X.Zheng, L.Molz, C.Nguyen, T.Herbertz, L.Wang, K.Bair. Discovery of Novel Biaryl Sulfonamide Based Mcl-1 Inhibitors. Bioorg.Med.Chem.Lett. V. 29 2375 2019.
ISSN: ESSN 1464-3405
PubMed: 31235261
DOI: 10.1016/J.BMCL.2019.06.008