Fluorine in PDB 8ekx: Structure of Mbp-Mcl-1 in Complex with MIK665

The structure of Structure of Mbp-Mcl-1 in Complex with MIK665, PDB code: 8ekx was solved by R.A.Judge, A.S.Judd, A.J.Souers, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	68.44 / 1.55
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	97.362, 136.889, 38.609, 90, 90, 90
R / Rfree (%)	18.6 / 21.4

The structure of Structure of Mbp-Mcl-1 in Complex with MIK665 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Structure of Mbp-Mcl-1 in Complex with MIK665 (pdb code 8ekx). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Structure of Mbp-Mcl-1 in Complex with MIK665, PDB code: 8ekx:

Fluorine binding site 1 out of 1 in the Structure of Mbp-Mcl-1 in Complex with MIK665


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Mbp-Mcl-1 in Complex with MIK665 within 5.0Å range: probe atom residue distance (Å) B Occ A:F4000 b:32.1 occ:1.00 F1 A:OK54000 0.0 32.1 1.0 C37 A:OK54000 1.4 30.6 1.0 C36 A:OK54000 2.3 29.5 1.0 C38 A:OK54000 2.3 30.1 1.0 CD1 A:LEU235 3.3 37.9 1.0 CD2 A:LEU235 3.3 38.6 1.0 CG1 A:VAL249 3.5 40.7 1.0 C35 A:OK54000 3.6 28.5 1.0 C39 A:OK54000 3.6 28.9 1.0 CG A:LEU235 3.8 37.8 1.0 CB A:VAL249 3.9 40.4 1.0 SD A:MET231 3.9 30.8 1.0 CD1 A:LEU246 3.9 46.9 1.0 O A:HOH4572 4.0 58.3 1.0 C34 A:OK54000 4.1 27.8 1.0 CG A:MET231 4.2 28.7 1.0 O A:LEU246 4.4 42.8 1.0 CG2 A:VAL249 4.7 41.0 1.0 CE A:MET231 4.7 30.5 1.0 N A:MET250 4.8 38.6 1.0 CE2 A:PHE270 4.8 24.0 1.0 CA A:LEU246 4.9 43.2 1.0

J.Yuda, C.Will, D.C.Phillips, L.Abraham, C.Alvey, A.Avigdor, W.Buck, L.Besenhofer, E.Boghaert, D.Cheng, D.Cojocari, K.Doyle, T.M.Hansen, K.Huang, E.F.Johnson, A.S.Judd, R.A.Judge, J.C.Kalvass, A.Kunzer, L.T.Lam, R.Li, R.L.Martin, A.Mastracchio, M.Mitten, A.Petrich, J.Wang, J.E.Ward, H.Zhang, X.Wang, J.E.Wolff, K.M.Bell-Mcguinn, A.J.Souers. Selective Mcl-1 Inhibitor Abbv-467 Is Efficacious in Tumor Models But Is Associated with Cardiac Troponin Increases in Patients. Commun Med (Lond) V. 3 154 2023.
ISSN: ISSN 2730-664X
PubMed: 37880389
DOI: 10.1038/S43856-023-00380-Z