Fluorine in PDB 8g3u: Mbp-MCL1 in Complex with Ligand 21

The structure of Mbp-MCL1 in Complex with Ligand 21, PDB code: 8g3u was solved by B.R.Miller, P.Shaffer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	80.50 / 1.94
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	99.324, 137.421, 38.563, 90, 90, 90
R / Rfree (%)	19.5 / 23.8

The structure of Mbp-MCL1 in Complex with Ligand 21 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Mbp-MCL1 in Complex with Ligand 21 (pdb code 8g3u). 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 Mbp-MCL1 in Complex with Ligand 21, PDB code: 8g3u:

Fluorine binding site 1 out of 1 in the Mbp-MCL1 in Complex with Ligand 21


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Mbp-MCL1 in Complex with Ligand 21 within 5.0Å range: probe atom residue distance (Å) B Occ A:F503 b:53.2 occ:1.00 F17 A:YKT503 0.0 53.2 1.0 C16 A:YKT503 1.4 53.7 1.0 C18 A:YKT503 2.3 47.4 1.0 C3 A:YKT503 2.5 59.5 1.0 O56 A:YKT503 2.6 54.0 1.0 O2 A:YKT503 2.8 79.2 1.0 C19 A:YKT503 2.8 51.8 1.0 C57 A:YKT503 2.9 58.5 1.0 C55 A:YKT503 3.1 64.9 1.0 C1 A:YKT503 3.5 68.2 1.0 CB A:ALA227 3.5 70.4 1.0 C52 A:YKT503 3.6 64.0 1.0 C4 A:YKT503 3.8 71.1 1.0 C54 A:YKT503 3.9 59.2 1.0 C20 A:YKT503 4.1 58.0 1.0 CE1 A:PHE228 4.2 57.7 1.0 CD1 A:PHE228 4.3 59.2 1.0 O A:HOH679 4.4 62.4 1.0 C A:ALA227 4.6 72.7 1.0 CD2 A:HIS224 4.6 52.5 1.0 CA A:ALA227 4.6 69.0 1.0 O A:ALA227 4.7 74.8 1.0 C22 A:YKT503 4.9 57.5 1.0 CB A:HIS224 4.9 52.8 1.0 N A:PHE228 5.0 63.5 1.0 CG A:HIS224 5.0 52.9 1.0

F.Romanov-Michailidis, C.C.Hsiao, L.M.Urner, S.Jerhaoui, M.Surkyn, B.Miller, A.Vos, M.Dominguez Blanco, R.Bueters, P.Vinken, M.Bekkers, D.Walker, B.Pietrak, W.Eyckmans, J.L.Dores-Sousa, S.Joo Koo, W.Lento, M.Bauser, U.Philippar, F.J.R.Rombouts. Discovery of An Oral, Beyond-Rule-of-Five Mcl-1 Protein-Protein Interaction Modulator with the Potential of Treating Hematological Malignancies. J.Med.Chem. 2023.
ISSN: ISSN 0022-2623
PubMed: 37114951
DOI: 10.1021/ACS.JMEDCHEM.2C01953