Fluorine in PDB 3tu1: Exhaustive Fluorine Scanning Towards Potent P53-MDM2 Antagonist

The structure of Exhaustive Fluorine Scanning Towards Potent P53-MDM2 Antagonist, PDB code: 3tu1 was solved by S.Wolf, Y.Huang, D.Koes, G.M.Popowicz, C.J.Camacho, T.A.Holak, A.Doemling, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.60
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	49.950, 59.250, 82.950, 90.00, 90.00, 90.00
R / Rfree (%)	20.5 / 24.5

The structure of Exhaustive Fluorine Scanning Towards Potent P53-MDM2 Antagonist also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Exhaustive Fluorine Scanning Towards Potent P53-MDM2 Antagonist (pdb code 3tu1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Exhaustive Fluorine Scanning Towards Potent P53-MDM2 Antagonist, PDB code: 3tu1:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Exhaustive Fluorine Scanning Towards Potent P53-MDM2 Antagonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Exhaustive Fluorine Scanning Towards Potent P53-MDM2 Antagonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:22.5 occ:1.00 F1 A:07G1 0.0 22.5 1.0 C4 A:07G1 1.3 23.4 1.0 C5 A:07G1 2.4 24.0 1.0 C3 A:07G1 2.4 23.7 1.0 F2 A:07G1 2.7 24.9 1.0 CD1 A:ILE99 3.4 14.4 1.0 CG2 A:ILE99 3.5 15.7 1.0 CD2 A:LEU54 3.5 21.4 1.0 CA A:HIS96 3.5 18.6 1.0 CB A:ILE99 3.5 15.4 1.0 CG A:HIS96 3.6 19.6 1.0 ND1 A:HIS96 3.6 20.5 1.0 C6 A:07G1 3.6 24.2 1.0 C2 A:07G1 3.7 24.1 1.0 CB A:HIS96 3.7 18.5 1.0 O A:HIS96 4.0 16.7 1.0 CG1 A:ILE99 4.0 14.9 1.0 CD2 A:HIS96 4.1 20.6 1.0 C1 A:07G1 4.1 24.3 1.0 CE1 A:HIS96 4.2 20.6 1.0 C A:HIS96 4.2 17.2 1.0 NE2 A:HIS96 4.5 21.3 1.0 N A:HIS96 4.5 19.3 1.0 CD1 A:TYR100 4.7 18.8 1.0 O A:VAL93 4.8 22.0 1.0 CE1 A:TYR100 4.9 19.9 1.0 CA A:ILE99 4.9 15.2 1.0 O A:GLU95 4.9 20.5 1.0 C7 A:07G1 4.9 24.7 1.0 CG A:LEU54 5.0 21.1 1.0

Fluorine binding site 2 out of 2 in the Exhaustive Fluorine Scanning Towards Potent P53-MDM2 Antagonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Exhaustive Fluorine Scanning Towards Potent P53-MDM2 Antagonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:24.9 occ:1.00 F2 A:07G1 0.0 24.9 1.0 C5 A:07G1 1.3 24.0 1.0 C4 A:07G1 2.3 23.4 1.0 C6 A:07G1 2.4 24.2 1.0 F1 A:07G1 2.7 22.5 1.0 CD2 A:LEU54 3.0 21.4 1.0 CE1 A:TYR100 3.5 19.9 1.0 O A:HOH134 3.5 27.5 1.0 C3 A:07G1 3.6 23.7 1.0 C1 A:07G1 3.6 24.3 1.0 CG A:LEU54 3.9 21.1 1.0 CD2 A:HIS96 4.0 20.6 1.0 CD1 A:TYR100 4.1 18.8 1.0 CD1 A:LEU54 4.1 21.2 1.0 C2 A:07G1 4.1 24.1 1.0 CG A:HIS96 4.2 19.6 1.0 CB A:LEU54 4.3 20.1 1.0 CB A:HIS96 4.5 18.5 1.0 CZ A:TYR100 4.5 20.9 1.0 NE2 A:HIS96 4.6 21.3 1.0 O A:HOH182 4.6 33.5 1.0 OH A:TYR100 4.7 22.5 1.0 ND1 A:HIS96 4.9 20.5 1.0 CG1 A:ILE19 5.0 24.6 1.0

Y.Huang, S.Wolf, D.Koes, G.M.Popowicz, C.J.Camacho, T.A.Holak, A.Domling. Exhaustive Fluorine Scanning Toward Potent P53-MDM2 Antagonists. Chemmedchem V. 7 49 2012.
ISSN: ISSN 1860-7179
PubMed: 21954050
DOI: 10.1002/CMDC.201100428