Fluorine in PDB 8svy: Mbp-MCL1 in Complex with Ligand 10

The structure of Mbp-MCL1 in Complex with Ligand 10, PDB code: 8svy 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)	37.28 / 1.47
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	99.04, 137.032, 38.715, 90, 90, 90
R / Rfree (%)	17 / 20.6

The structure of Mbp-MCL1 in Complex with Ligand 10 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Mbp-MCL1 in Complex with Ligand 10 (pdb code 8svy). 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 10, PDB code: 8svy:

Fluorine binding site 1 out of 1 in the Mbp-MCL1 in Complex with Ligand 10


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 10 within 5.0Å range: probe atom residue distance (Å) B Occ A:F406 b:20.6 occ:1.00 F26 A:WUC406 0.0 20.6 1.0 C25 A:WUC406 1.3 19.8 1.0 C24 A:WUC406 2.4 20.6 1.0 C27 A:WUC406 2.4 19.3 1.0 CD1 A:LEU290 3.5 18.3 1.0 CA A:GLY271 3.6 15.2 1.0 C28 A:WUC406 3.6 19.4 1.0 C23 A:WUC406 3.6 19.6 1.0 CG2 A:VAL274 3.7 18.2 1.0 CD1 A:ILE294 3.8 18.1 1.0 N A:GLY271 3.9 14.9 1.0 CB A:VAL274 4.0 17.7 1.0 C29 A:WUC406 4.2 19.7 1.0 CD2 A:LEU290 4.2 18.0 1.0 CD2 A:PHE270 4.2 18.1 1.0 CG A:LEU290 4.2 17.4 1.0 O A:PHE270 4.2 16.3 1.0 C A:PHE270 4.3 15.7 1.0 SD A:MET250 4.4 25.4 0.5 CG1 A:ILE294 4.4 17.8 1.0 CD1 A:LEU246 4.4 28.9 1.0 CG1 A:VAL274 4.4 18.7 1.0 CE2 A:PHE270 4.6 19.2 1.0 C A:GLY271 4.7 15.2 1.0 O A:GLY271 4.7 15.5 1.0 SD A:MET250 4.7 22.6 0.5 C22 A:WUC406 4.8 22.0 1.0 CG A:PHE270 5.0 17.0 1.0

S.Demin, A.Peschiulli, A.I.Velter, A.Vos, B.De Boeck, B.Miller, F.J.R.Rombouts, T.Reuillon, W.Lento, M.D.Blanco, M.Jouffroy, H.Steyvers, M.Bekkers, C.Altrocchi, B.Pietrak, S.J.Koo, L.Szewczuk, R.Attar, U.Philippar. Macrocyclic Carbon-Linked Pyrazoles As Novel Inhibitors of Mcl-1. Acs Med.Chem.Lett. V. 14 955 2023.
ISSN: ISSN 1948-5875
PubMed: 37465311
DOI: 10.1021/ACSMEDCHEMLETT.3C00141