Fluorine in PDB 5fc4: Mcl-1 Complexed with Small Molecule Inhibitor

The structure of Mcl-1 Complexed with Small Molecule Inhibitor, PDB code: 5fc4 was solved by B.Zhao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	21.11 / 1.50
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	51.327, 61.605, 42.216, 90.00, 90.00, 90.00
R / Rfree (%)	15.8 / 19.6

The structure of Mcl-1 Complexed with Small Molecule Inhibitor also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Mcl-1 Complexed with Small Molecule Inhibitor (pdb code 5fc4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Mcl-1 Complexed with Small Molecule Inhibitor, PDB code: 5fc4:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Mcl-1 Complexed with Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Mcl-1 Complexed with Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:25.5 occ:1.00 F01 A:5WK403 0.0 25.5 1.0 C10 A:5WK403 1.3 21.7 1.0 F02 A:5WK403 2.1 21.5 1.0 C09 A:5WK403 2.3 11.0 1.0 C A:5WK403 2.4 18.5 1.0 F03 A:5WK403 2.5 20.3 1.0 C08 A:5WK403 2.8 15.8 1.0 F A:5WK403 3.0 21.4 1.0 O A:HOH694 3.2 23.4 1.0 O A:HOH693 3.2 32.5 1.0 N01 A:5WK403 3.4 17.2 1.0 C07 A:5WK403 4.1 11.2 1.0 O A:HOH640 4.3 14.2 1.0 N A:5WK403 4.4 15.1 1.0 O A:HOH664 4.5 25.9 1.0 O A:HOH574 4.7 9.7 1.0 CA A:GLY262 4.8 8.2 1.0

Fluorine binding site 2 out of 4 in the Mcl-1 Complexed with Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Mcl-1 Complexed with Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:21.5 occ:1.00 F02 A:5WK403 0.0 21.5 1.0 C10 A:5WK403 1.3 21.7 1.0 F01 A:5WK403 2.1 25.5 1.0 C A:5WK403 2.2 18.5 1.0 C09 A:5WK403 2.2 11.0 1.0 N01 A:5WK403 2.7 17.2 1.0 F03 A:5WK403 2.7 20.3 1.0 F A:5WK403 3.3 21.4 1.0 O A:HOH574 3.3 9.7 1.0 O A:HOH632 3.4 9.1 1.0 C08 A:5WK403 3.5 15.8 1.0 O A:HOH640 3.7 14.2 1.0 N A:5WK403 3.9 15.1 1.0 O A:HOH694 4.1 23.4 1.0 C07 A:5WK403 4.3 11.2 1.0 CG2 A:VAL220 4.6 8.8 1.0

Fluorine binding site 3 out of 4 in the Mcl-1 Complexed with Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Mcl-1 Complexed with Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:20.3 occ:1.00 F03 A:5WK403 0.0 20.3 1.0 C A:5WK403 1.4 18.5 1.0 C10 A:5WK403 2.2 21.7 1.0 F A:5WK403 2.2 21.4 1.0 F01 A:5WK403 2.5 25.5 1.0 F02 A:5WK403 2.7 21.5 1.0 O A:HOH574 3.1 9.7 1.0 O A:HOH694 3.3 23.4 1.0 CA A:GLY262 3.4 8.2 1.0 O A:HOH640 3.5 14.2 1.0 C09 A:5WK403 3.5 11.0 1.0 OG1 A:THR266 3.5 7.1 1.0 O A:GLY262 3.5 6.8 1.0 CAA A:5WL401 3.6 7.3 1.0 C A:GLY262 3.7 6.9 1.0 O A:HOH664 3.8 25.9 1.0 O A:HOH693 4.1 32.5 1.0 N01 A:5WK403 4.3 17.2 1.0 C08 A:5WK403 4.4 15.8 1.0 CG1 A:VAL265 4.6 7.3 1.0 N A:GLY262 4.8 7.5 1.0 N A:ARG263 4.8 7.2 1.0 CB A:THR266 4.8 5.0 1.0

Fluorine binding site 4 out of 4 in the Mcl-1 Complexed with Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Mcl-1 Complexed with Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:21.4 occ:1.00 F A:5WK403 0.0 21.4 1.0 C A:5WK403 1.3 18.5 1.0 F03 A:5WK403 2.2 20.3 1.0 C10 A:5WK403 2.3 21.7 1.0 C09 A:5WK403 2.6 11.0 1.0 F01 A:5WK403 3.0 25.5 1.0 CG1 A:VAL265 3.1 7.3 1.0 N01 A:5WK403 3.2 17.2 1.0 CA A:GLY262 3.3 8.2 1.0 F02 A:5WK403 3.3 21.5 1.0 C08 A:5WK403 3.4 15.8 1.0 CE1 A:PHE319 3.5 11.5 1.0 CZ A:PHE319 3.7 8.8 1.0 O A:GLY262 3.9 6.8 1.0 O A:HOH693 3.9 32.5 1.0 C A:GLY262 4.1 6.9 1.0 N A:5WK403 4.1 15.1 1.0 OG1 A:THR266 4.2 7.1 1.0 C07 A:5WK403 4.2 11.2 1.0 N A:GLY262 4.4 7.5 1.0 O A:HOH574 4.4 9.7 1.0 O A:TRP261 4.5 7.8 1.0 CG1 A:VAL216 4.6 8.3 1.0 CB A:VAL265 4.6 6.0 1.0 CG2 A:VAL220 4.6 8.8 1.0 CD1 A:PHE319 4.8 9.2 1.0 C A:TRP261 4.8 7.0 1.0

N.F.Pelz, Z.Bian, B.Zhao, S.Shaw, J.C.Tarr, J.Belmar, C.Gregg, D.V.Camper, C.M.Goodwin, A.L.Arnold, J.L.Sensintaffar, A.Friberg, O.W.Rossanese, T.Lee, E.T.Olejniczak, S.W.Fesik. Discovery of 2-Indole-Acylsulfonamide Myeloid Cell Leukemia 1 (Mcl-1) Inhibitors Using Fragment-Based Methods. J.Med.Chem. V. 59 2054 2016.
ISSN: ISSN 0022-2623
PubMed: 26878343
DOI: 10.1021/ACS.JMEDCHEM.5B01660