Chlorine in PDB 7bir: 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: 7bir 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)	52.80 / 2.02
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	71.459, 71.459, 101.201, 90, 90, 120
R / Rfree (%)	21.9 / 24.3

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

Fluorine

(F)

1 atom

The binding sites of Chlorine atom in the Inhibitor of MDM2-P53 Interaction (pdb code 7bir). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Inhibitor of MDM2-P53 Interaction, PDB code: 7bir:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Inhibitor of MDM2-P53 Interaction


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Inhibitor of MDM2-P53 Interaction within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:40.3 occ:1.00 CL1 A:TUZ203 0.0 40.3 1.0 C15 A:TUZ203 1.8 37.8 1.0 C14 A:TUZ203 2.7 36.1 1.0 C17 A:TUZ203 2.7 37.3 1.0 H50 A:TUZ203 2.9 36.1 1.0 H51 A:TUZ203 2.9 37.3 1.0 CG A:HIS96 3.6 48.2 1.0 CD1 A:LEU54 3.7 35.4 1.0 CB A:HIS96 3.7 41.5 1.0 CE1 A:TYR100 3.8 41.6 1.0 CA A:HIS96 3.8 39.8 1.0 O A:HIS96 3.9 35.2 1.0 CD1 A:TYR100 3.9 37.7 1.0 ND1 A:HIS96 3.9 52.7 1.0 CD2 A:HIS96 4.0 51.2 1.0 CG2 A:ILE99 4.0 33.7 1.0 N18 A:TUZ203 4.0 38.7 1.0 C13 A:TUZ203 4.0 32.4 1.0 CB A:ILE99 4.2 35.5 1.0 CD1 A:ILE99 4.2 37.6 1.0 CG A:LEU54 4.3 39.9 1.0 C A:HIS96 4.4 38.2 1.0 CE1 A:HIS96 4.4 52.1 1.0 NE2 A:HIS96 4.4 52.2 1.0 C12 A:TUZ203 4.5 33.2 1.0 CG1 A:ILE99 4.8 36.3 1.0 H49 A:TUZ203 4.8 32.4 1.0 O A:HOH338 4.9 35.8 1.0

Chlorine binding site 2 out of 2 in the Inhibitor of MDM2-P53 Interaction


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Inhibitor of MDM2-P53 Interaction within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:35.0 occ:1.00 CL2 A:TUZ203 0.0 35.0 1.0 C35 A:TUZ203 1.7 34.9 1.0 C34 A:TUZ203 2.7 33.4 1.0 C37 A:TUZ203 2.7 33.4 1.0 H62 A:TUZ203 2.8 33.4 1.0 H63 A:TUZ203 2.9 33.4 1.0 CG2 A:ILE99 3.8 33.7 1.0 CD1 A:LEU54 3.9 35.4 1.0 CB A:LEU57 3.9 36.5 1.0 C33 A:TUZ203 4.0 33.3 1.0 C38 A:TUZ203 4.0 31.1 1.0 CD1 A:ILE61 4.0 41.6 1.0 CE2 A:PHE86 4.1 35.9 1.0 CZ A:PHE86 4.1 33.8 1.0 CD1 A:LEU57 4.1 37.0 1.0 CZ A:PHE91 4.1 33.8 1.0 CE2 A:PHE91 4.3 34.1 1.0 C32 A:TUZ203 4.5 30.3 1.0 CG A:LEU57 4.5 38.6 1.0 CD1 A:ILE103 4.6 41.5 1.0 H61 A:TUZ203 4.8 33.3 1.0 H64 A:TUZ203 4.8 31.1 1.0 CD2 A:LEU57 4.9 38.9 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