Fluorine in PDB 7bit: Inhibitor of MDM2-P53 Interaction

All present enzymatic activity of Inhibitor of MDM2-P53 Interaction:
2.3.2.27;

The structure of Inhibitor of MDM2-P53 Interaction, PDB code: 7bit was solved by P.A.Williams, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.51 / 2.13
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	71.022, 71.022, 101.194, 90, 90, 120
R / Rfree (%)	25.5 / 30.7

The structure of Inhibitor of MDM2-P53 Interaction also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Inhibitor of MDM2-P53 Interaction (pdb code 7bit). 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 Inhibitor of MDM2-P53 Interaction, PDB code: 7bit:

Fluorine binding site 1 out of 1 in the Inhibitor of MDM2-P53 Interaction


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Inhibitor of MDM2-P53 Interaction within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:45.2 occ:1.00 F28 A:TV5202 0.0 45.2 1.0 C27 A:TV5202 1.3 38.9 1.0 C29 A:TV5202 2.3 40.1 1.0 C26 A:TV5202 2.4 44.3 1.0 H57 A:TV5202 2.5 40.1 1.0 H54 A:TV5202 3.1 69.4 1.0 C19 A:TV5202 3.1 47.5 1.0 CG2 A:ILE61 3.3 44.5 1.0 C30 A:TV5202 3.3 39.7 1.0 O20 A:TV5202 3.3 53.6 1.0 O A:GLY58 3.4 61.3 1.0 CA A:GLY58 3.4 49.6 1.0 CB A:ILE61 3.4 48.5 1.0 C31 A:TV5202 3.6 38.3 1.0 C5 A:TV5202 3.6 43.7 1.0 C7 A:TV5202 3.7 43.4 1.0 H58 A:TV5202 3.7 38.3 1.0 CD1 A:ILE61 3.7 52.8 1.0 CG A:MET62 3.8 62.8 1.0 C A:GLY58 3.8 58.3 1.0 C36 A:TV5202 4.0 42.1 1.0 H50 A:TV5202 4.0 59.4 1.0 C24 A:TV5202 4.1 69.4 1.0 C6 A:TV5202 4.1 42.0 1.0 CG1 A:ILE61 4.2 50.8 1.0 C21 A:TV5202 4.2 59.5 1.0 SD A:MET62 4.2 67.3 1.0 H61 A:TV5202 4.3 42.1 1.0 N10 A:TV5202 4.5 49.5 1.0 C32 A:TV5202 4.5 39.3 1.0 N A:GLY58 4.5 49.1 1.0 N A:MET62 4.5 54.9 1.0 O A:LEU57 4.5 51.0 1.0 H53 A:TV5202 4.5 69.4 1.0 C22 A:TV5202 4.6 64.7 1.0 CA A:ILE61 4.6 46.5 1.0 CE A:MET62 4.6 62.7 1.0 H42 A:TV5202 4.7 44.7 1.0 C8 A:TV5202 4.8 46.3 1.0 C35 A:TV5202 4.8 45.2 1.0 H37 A:TV5202 4.8 49.0 1.0 C2 A:TV5202 4.9 45.3 1.0 C A:ILE61 4.9 52.5 1.0 C A:LEU57 4.9 51.4 1.0 CB A:MET62 4.9 58.6 1.0 C33 A:TV5202 5.0 41.6 1.0

G.Chessari, I.R.Hardcastle, J.S.Ahn, B.Anil, E.Anscombe, R.H.Bawn, L.D.Bevan, T.J.Blackburn, I.Buck, C.Cano, B.Carbain, J.Castro, B.Cons, S.J.Cully, J.A.Endicott, L.Fazal, B.T.Golding, R.J.Griffin, K.Haggerty, S.J.Harnor, K.Hearn, S.Hobson, R.S.Holvey, S.Howard, C.E.Jennings, C.N.Johnson, J.Lunec, D.C.Miller, D.R.Newell, M.E.M.Noble, J.Reeks, C.H.Revill, C.Riedinger, J.D.St Denis, E.Tamanini, H.Thomas, N.T.Thompson, M.Vinkovic, S.R.Wedge, P.A.Williams, N.E.Wilsher, B.Zhang, Y.Zhao. Structure-Based Design of Potent and Orally Active Isoindolinone Inhibitors of MDM2-P53 Protein-Protein Interaction. J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 33761253
DOI: 10.1021/ACS.JMEDCHEM.0C02188