Fluorine 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:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine 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 Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Mcl-1 in Complex with Compound 65, PDB code: 6p3p:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Mcl-1 in Complex with Compound 65


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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:F501 b:24.9 occ:0.95 F3 A:NQJ501 0.0 24.9 0.9 C23 A:NQJ501 1.3 25.4 0.9 F1 A:NQJ501 2.1 25.5 0.9 F2 A:NQJ501 2.1 28.1 0.9 C19 A:NQJ501 2.3 24.0 0.9 C20 A:NQJ501 3.1 23.6 0.9 N A:LEU267 3.1 13.0 1.0 C18 A:NQJ501 3.3 24.2 0.9 CA A:LEU267 3.4 13.2 1.0 O A:ARG263 3.4 14.2 1.0 CG2 A:THR266 3.5 15.7 1.0 C A:THR266 3.6 13.7 1.0 CB A:THR266 3.6 15.3 1.0 CB A:LEU267 3.7 13.4 1.0 CD1 A:PHE254 4.1 18.4 1.0 O A:THR266 4.1 13.2 1.0 CA A:THR266 4.2 14.2 1.0 CG A:ARG263 4.2 19.9 1.0 C21 A:NQJ501 4.3 23.7 0.9 C A:ARG263 4.5 15.3 1.0 C17 A:NQJ501 4.5 25.2 0.9 CD1 A:LEU267 4.6 14.6 1.0 CE1 A:PHE254 4.7 18.4 1.0 CG A:LEU267 4.8 14.2 1.0 C A:LEU267 4.8 12.6 1.0 NE A:ARG263 4.9 23.1 1.0 OG1 A:THR266 4.9 16.4 1.0 C22 A:NQJ501 4.9 24.1 0.9 S1 A:NQJ501 4.9 25.9 0.9 N A:THR266 4.9 13.9 1.0 CA A:ARG263 4.9 16.5 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Mcl-1 in Complex with Compound 65


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Mcl-1 in Complex with Compound 65 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:25.5 occ:0.95 F1 A:NQJ501 0.0 25.5 0.9 C23 A:NQJ501 1.3 25.4 0.9 F2 A:NQJ501 2.1 28.1 0.9 F3 A:NQJ501 2.1 24.9 0.9 C19 A:NQJ501 2.3 24.0 0.9 C18 A:NQJ501 2.7 24.2 0.9 NH2 A:ARG263 3.4 25.9 1.0 CZ A:ARG263 3.5 25.3 1.0 NE A:ARG263 3.5 23.1 1.0 CA A:PHE254 3.6 21.2 1.0 C20 A:NQJ501 3.6 23.6 0.9 CD1 A:PHE254 3.8 18.4 1.0 O A:VAL253 3.9 20.0 1.0 CG1 A:VAL253 4.0 22.4 1.0 N A:PHE254 4.0 20.7 1.0 CG A:ARG263 4.0 19.9 1.0 C17 A:NQJ501 4.1 25.2 0.9 C A:VAL253 4.1 20.8 1.0 CB A:PHE254 4.2 20.1 1.0 O4 A:NQJ501 4.3 27.7 0.9 NH1 A:ARG263 4.3 26.8 1.0 CD A:ARG263 4.4 21.9 1.0 O A:PHE254 4.5 24.9 1.0 CG A:PHE254 4.5 19.3 1.0 C A:PHE254 4.5 23.4 1.0 S1 A:NQJ501 4.7 25.9 0.9 C21 A:NQJ501 4.7 23.7 0.9 O A:ARG263 4.8 14.2 1.0 CE1 A:PHE254 4.8 18.4 1.0 C22 A:NQJ501 4.9 24.1 0.9 CB A:VAL253 5.0 21.0 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Mcl-1 in Complex with Compound 65


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Mcl-1 in Complex with Compound 65 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:28.1 occ:0.95 F2 A:NQJ501 0.0 28.1 0.9 C23 A:NQJ501 1.3 25.4 0.9 F1 A:NQJ501 2.1 25.5 0.9 F3 A:NQJ501 2.1 24.9 0.9 C19 A:NQJ501 2.3 24.0 0.9 C20 A:NQJ501 2.8 23.6 0.9 CD1 A:LEU267 3.4 14.6 1.0 CE A:MET250 3.5 21.9 1.0 C18 A:NQJ501 3.5 24.2 0.9 CB A:PHE254 3.9 20.1 1.0 CB A:LEU267 3.9 13.4 1.0 CA A:LEU267 3.9 13.2 1.0 CA A:PHE254 3.9 21.2 1.0 CD1 A:PHE254 3.9 18.4 1.0 CG1 A:VAL253 4.1 22.4 1.0 C21 A:NQJ501 4.1 23.7 0.9 N A:PHE254 4.1 20.7 1.0 CG A:LEU267 4.3 14.2 1.0 CG A:PHE254 4.4 19.3 1.0 N A:LEU267 4.4 13.0 1.0 C17 A:NQJ501 4.6 25.2 0.9 C A:VAL253 4.7 20.8 1.0 CB A:VAL253 4.8 21.0 1.0 C22 A:NQJ501 4.9 24.1 0.9 O A:VAL253 5.0 20.0 1.0 CE1 A:PHE254 5.0 18.4 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