Fluorine in PDB 3lbl: Structure of Human MDM2 Protein in Complex with Mi-63-Analog

The structure of Structure of Human MDM2 Protein in Complex with Mi-63-Analog, PDB code: 3lbl was solved by G.M.Popowicz, A.Czarna, S.Wolf, T.A.Holak, 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	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	56.940, 97.350, 106.630, 90.00, 90.00, 90.00
R / Rfree (%)	19.1 / 23.6

The structure of Structure of Human MDM2 Protein in Complex with Mi-63-Analog also contains other interesting chemical elements:

Chlorine

(Cl)

6 atoms

The binding sites of Fluorine atom in the Structure of Human MDM2 Protein in Complex with Mi-63-Analog (pdb code 3lbl). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Structure of Human MDM2 Protein in Complex with Mi-63-Analog, PDB code: 3lbl:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Structure of Human MDM2 Protein in Complex with Mi-63-Analog


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Human MDM2 Protein in Complex with Mi-63-Analog within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:23.1 occ:1.00 F34 A:MI61 0.0 23.1 1.0 C33 A:MI61 1.3 25.1 1.0 C35 A:MI61 2.3 25.9 1.0 C32 A:MI61 2.4 25.9 1.0 CL36 A:MI61 2.9 25.8 1.0 C6 A:MI61 3.1 20.3 1.0 C31 A:MI61 3.3 26.0 1.0 C7 A:MI61 3.3 21.5 1.0 CD1 A:ILE99 3.5 15.3 1.0 O21 A:MI61 3.5 30.3 1.0 CD2 A:HIS96 3.6 24.9 1.0 C37 A:MI61 3.6 26.7 1.0 C39 A:MI61 3.7 26.8 1.0 C8 A:MI61 3.7 24.0 1.0 NE2 A:HIS96 3.7 26.3 1.0 C5 A:MI61 3.8 19.3 1.0 CG2 A:ILE99 3.9 15.2 1.0 C19 A:MI61 4.0 27.4 1.0 C20 A:MI61 4.1 29.5 1.0 O A:VAL93 4.1 22.0 1.0 C38 A:MI61 4.2 26.9 1.0 C1 A:MI61 4.2 20.1 1.0 CG A:HIS96 4.3 22.8 1.0 CB A:ILE99 4.3 15.2 1.0 CE1 A:HIS96 4.4 26.3 1.0 CG1 A:ILE99 4.5 15.2 1.0 N18 A:MI61 4.6 27.6 1.0 C3 A:MI61 4.6 18.6 1.0 ND1 A:HIS96 4.7 25.2 1.0 C9 A:MI61 4.7 23.1 1.0 C2 A:MI61 4.8 18.8 1.0 CD1 A:LEU54 4.8 17.4 1.0 CA A:HIS96 4.9 19.9 1.0 C12 A:MI61 4.9 26.0 1.0 N11 A:MI61 4.9 21.0 1.0

Fluorine binding site 2 out of 3 in the Structure of Human MDM2 Protein in Complex with Mi-63-Analog


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Human MDM2 Protein in Complex with Mi-63-Analog within 5.0Å range: probe atom residue distance (Å) B Occ C:F1 b:19.9 occ:1.00 F34 C:MI61 0.0 19.9 1.0 C33 C:MI61 1.3 20.1 1.0 C35 C:MI61 2.3 20.6 1.0 C32 C:MI61 2.4 21.1 1.0 CL36 C:MI61 2.9 20.8 1.0 C6 C:MI61 3.0 17.8 1.0 C7 C:MI61 3.1 18.5 1.0 C31 C:MI61 3.3 22.2 1.0 CD1 C:ILE99 3.3 17.2 1.0 CD2 C:HIS96 3.5 21.5 1.0 NE2 C:HIS96 3.6 22.4 1.0 C5 C:MI61 3.6 16.5 1.0 C37 C:MI61 3.6 21.3 1.0 C8 C:MI61 3.6 20.6 1.0 C39 C:MI61 3.7 21.3 1.0 O C:VAL93 3.9 23.0 1.0 C1 C:MI61 3.9 16.6 1.0 CG2 C:ILE99 4.0 15.9 1.0 CG C:HIS96 4.1 21.0 1.0 C38 C:MI61 4.2 21.2 1.0 CE1 C:HIS96 4.2 22.2 1.0 O21 C:MI61 4.2 25.1 1.0 C3 C:MI61 4.3 15.5 1.0 CB C:ILE99 4.3 15.5 1.0 C19 C:MI61 4.3 23.3 1.0 CG1 C:ILE99 4.4 16.3 1.0 C2 C:MI61 4.4 15.8 1.0 ND1 C:HIS96 4.5 21.7 1.0 C9 C:MI61 4.5 19.1 1.0 N11 C:MI61 4.6 17.5 1.0 C20 C:MI61 4.6 24.6 1.0 CD2 C:LEU54 4.8 15.5 1.0 CA C:HIS96 4.8 20.1 1.0 C C:VAL93 4.9 23.0 1.0 CB C:HIS96 4.9 20.2 1.0 C12 C:MI61 4.9 23.1 1.0

Fluorine binding site 3 out of 3 in the Structure of Human MDM2 Protein in Complex with Mi-63-Analog


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Human MDM2 Protein in Complex with Mi-63-Analog within 5.0Å range: probe atom residue distance (Å) B Occ E:F1 b:22.4 occ:1.00 F34 E:MI61 0.0 22.4 1.0 C33 E:MI61 1.3 22.9 1.0 C35 E:MI61 2.3 22.1 1.0 C32 E:MI61 2.5 23.9 1.0 CL36 E:MI61 2.9 20.3 1.0 C6 E:MI61 3.0 20.4 1.0 C7 E:MI61 3.2 21.4 1.0 CD1 E:ILE99 3.3 14.1 1.0 C31 E:MI61 3.3 25.3 1.0 CD2 E:HIS96 3.5 20.5 1.0 C5 E:MI61 3.6 19.1 1.0 C37 E:MI61 3.6 23.0 1.0 NE2 E:HIS96 3.6 21.4 1.0 C39 E:MI61 3.7 23.7 1.0 C8 E:MI61 3.7 23.8 1.0 O E:VAL93 3.9 23.6 1.0 CG2 E:ILE99 3.9 15.4 1.0 C1 E:MI61 3.9 19.8 1.0 C38 E:MI61 4.1 23.5 1.0 O21 E:MI61 4.2 28.5 1.0 CG E:HIS96 4.2 19.9 1.0 CB E:ILE99 4.3 14.6 1.0 C3 E:MI61 4.3 18.8 1.0 C19 E:MI61 4.3 26.6 1.0 CE1 E:HIS96 4.3 21.7 1.0 CG1 E:ILE99 4.3 14.7 1.0 C2 E:MI61 4.4 19.0 1.0 C20 E:MI61 4.6 28.1 1.0 C9 E:MI61 4.6 22.5 1.0 ND1 E:HIS96 4.6 21.6 1.0 N11 E:MI61 4.6 20.4 1.0 N18 E:MI61 4.7 27.2 1.0 CD2 E:LEU54 4.8 16.5 1.0 C E:VAL93 4.9 23.0 1.0 CA E:HIS96 4.9 18.4 1.0 C12 E:MI61 4.9 26.8 1.0

G.M.Popowicz, A.Czarna, S.Wolf, K.Wang, W.Wang, A.Domling, T.A.Holak. Structures of Low Molecular Weight Inhibitors Bound to Mdmx and MDM2 Reveal New Approaches For P53-Mdmx/MDM2 Antagonist Drug Discovery Cell Cycle V. 9 1104 2010.
ISSN: ESSN 1551-4005
PubMed: 20237429
DOI: 10.4161/CC.9.6.10956