Fluorine in PDB 6ybj: Structure of Mbp-Mcl-1 in Complex with Compound 3E

The structure of Structure of Mbp-Mcl-1 in Complex with Compound 3E, PDB code: 6ybj was solved by P.Dokurno, A.E.Surgenor, J.B.Murray, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.50
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	99.930, 136.710, 38.340, 90.00, 90.00, 90.00
R / Rfree (%)	17.9 / 23.7

The structure of Structure of Mbp-Mcl-1 in Complex with Compound 3E also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Structure of Mbp-Mcl-1 in Complex with Compound 3E (pdb code 6ybj). 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 Compound 3E, PDB code: 6ybj:

Fluorine binding site 1 out of 1 in the Structure of Mbp-Mcl-1 in Complex with Compound 3E


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 Compound 3E within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:71.7 occ:1.00 F1 A:OJW403 0.0 71.7 1.0 C19 A:OJW403 1.3 54.9 1.0 O3 A:OJW403 2.4 62.0 1.0 C18 A:OJW403 2.4 51.0 1.0 CD2 A:LEU246 3.0 91.9 1.0 CG A:MET250 3.3 83.1 1.0 C16 A:OJW403 3.5 59.1 1.0 C17 A:OJW403 3.5 55.9 1.0 N A:MET250 3.8 79.5 1.0 CE2 A:PHE270 3.8 55.2 1.0 CG1 A:VAL249 3.8 64.7 1.0 CB A:VAL249 4.0 68.1 1.0 CA A:MET250 4.1 76.0 1.0 O A:LEU246 4.1 78.4 1.0 CB A:MET250 4.3 78.1 1.0 CD2 A:LEU235 4.3 85.7 1.0 CD2 A:PHE270 4.3 56.4 1.0 CG A:LEU246 4.4 96.2 1.0 C A:VAL249 4.5 73.8 1.0 SD A:MET250 4.5 74.5 1.0 C15 A:OJW403 4.7 53.9 1.0 CE A:MET250 4.7 84.3 1.0 CZ A:PHE270 4.8 52.9 1.0 CA A:VAL249 4.9 69.7 1.0

Z.Szlavik, M.Csekei, A.Paczal, Z.B.Szabo, S.Sipos, G.Radics, A.Proszenyak, B.Balint, J.Murray, J.Davidson, I.Chen, P.Dokurno, A.E.Surgenor, Z.M.Daniels, R.E.Hubbard, G.Le Toumelin-Braizat, A.Claperon, G.Lysiak-Auvity, A.M.Girard, A.Bruno, M.Chanrion, F.Colland, A.L.Maragno, D.Demarles, O.Geneste, A.Kotschy. Discovery of S64315, A Potent and Selective Mcl-1 Inhibitor. J.Med.Chem. V. 63 13762 2020.
ISSN: ISSN 0022-2623
PubMed: 33146521
DOI: 10.1021/ACS.JMEDCHEM.0C01234