Chlorine 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:

Fluorine

(F)

4 atoms

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

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Mcl-1 Complexed with Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:9.3 occ:1.00 CL A:5WL401 0.0 9.3 1.0 CAW A:5WL401 1.7 7.0 1.0 CAJ A:5WL401 2.7 6.5 1.0 CAO A:5WL401 2.7 7.7 1.0 O A:ALA227 3.3 9.4 1.0 C A:ALA227 3.6 8.7 1.0 CB A:MET231 3.7 15.4 1.0 CD1 A:PHE228 3.8 7.2 1.0 N A:PHE228 3.9 8.4 1.0 CB A:ALA227 3.9 9.9 1.0 CAN A:5WL401 4.0 7.2 1.0 CBB A:5WL401 4.0 6.8 1.0 CA A:PHE228 4.0 9.2 1.0 SD A:MET231 4.0 21.3 1.0 CA A:ALA227 4.3 9.6 1.0 CE1 A:PHE228 4.3 6.7 1.0 CG A:MET231 4.5 15.7 1.0 CBD A:5WL401 4.5 6.0 1.0 CE A:MET231 4.8 24.6 1.0 CG A:PHE228 4.8 6.9 1.0 N A:MET231 4.9 11.3 1.0 CA A:MET231 4.9 12.6 1.0

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Mcl-1 Complexed with Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:18.1 occ:1.00 CL A:5WL402 0.0 18.1 1.0 CAW A:5WL402 1.7 15.3 1.0 CAO A:5WL402 2.7 16.1 1.0 CAJ A:5WL402 2.7 13.3 1.0 CD2 A:LEU235 3.7 20.0 1.0 CG A:MET231 3.7 15.7 1.0 CG A:LEU235 3.8 17.9 1.0 CB A:LYS234 3.8 26.6 1.0 O A:MET231 3.9 14.2 1.0 N A:LEU235 3.9 17.0 1.0 CBB A:5WL402 4.0 12.6 1.0 CAN A:5WL402 4.0 13.1 1.0 C A:LYS234 4.2 20.8 1.0 CA A:LEU235 4.4 18.1 1.0 CBD A:5WL402 4.5 10.7 1.0 CA A:LYS234 4.6 22.5 1.0 CB A:LEU235 4.6 21.3 1.0 C A:MET231 4.7 11.6 1.0 SD A:MET231 4.7 21.3 1.0 O A:LYS234 4.7 25.3 1.0 CA A:MET231 4.8 12.6 1.0 CD1 A:LEU235 4.9 18.1 1.0 CG A:LYS234 4.9 29.3 1.0 CB A:MET231 5.0 15.4 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