Fluorine in PDB 4lwv: The 2.3A Crystal Structure of Humanized Xenopus MDM2 with RO5545353

The structure of The 2.3A Crystal Structure of Humanized Xenopus MDM2 with RO5545353, PDB code: 4lwv was solved by B.J.Graves, C.Lukacs, C.A.Janson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.44 / 2.32
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	88.742, 132.093, 35.797, 90.00, 90.00, 90.00
R / Rfree (%)	23 / 28.4

The structure of The 2.3A Crystal Structure of Humanized Xenopus MDM2 with RO5545353 also contains other interesting chemical elements:

Chlorine

(Cl)

6 atoms

The binding sites of Fluorine atom in the The 2.3A Crystal Structure of Humanized Xenopus MDM2 with RO5545353 (pdb code 4lwv). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the The 2.3A Crystal Structure of Humanized Xenopus MDM2 with RO5545353, PDB code: 4lwv:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the The 2.3A Crystal Structure of Humanized Xenopus MDM2 with RO5545353


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The 2.3A Crystal Structure of Humanized Xenopus MDM2 with RO5545353 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:32.3 occ:1.00 F1 A:20W201 0.0 32.3 1.0 C32 A:20W201 1.3 31.6 1.0 C33 A:20W201 2.3 30.4 1.0 C31 A:20W201 2.4 32.0 1.0 C14 A:20W201 2.8 32.2 1.0 CL2 A:20W201 2.9 32.4 1.0 CD1 A:ILE95 3.1 27.9 1.0 S4 A:20W201 3.3 38.0 1.0 C7 A:20W201 3.4 37.1 1.0 CD2 A:HIS92 3.5 24.8 1.0 C3 A:20W201 3.6 35.0 1.0 C34 A:20W201 3.6 29.1 1.0 C36 A:20W201 3.6 30.7 1.0 CG2 A:ILE95 3.9 26.7 1.0 NE2 A:HIS92 3.9 22.7 1.0 O A:VAL89 4.0 39.0 1.0 C35 A:20W201 4.1 30.0 1.0 CG1 A:ILE95 4.1 25.4 1.0 CB A:ILE95 4.1 27.0 1.0 C8 A:20W201 4.1 37.2 1.0 CD2 A:LEU50 4.2 28.1 1.0 C13 A:20W201 4.2 32.7 1.0 CG A:HIS92 4.2 27.3 1.0 C5 A:20W201 4.3 40.5 1.0 O41 A:20W201 4.4 32.0 1.0 C2 A:20W201 4.5 34.5 1.0 C41 A:20W201 4.6 33.6 1.0 C6 A:20W201 4.7 38.0 1.0 CE1 A:HIS92 4.7 25.5 1.0 CA A:HIS92 4.7 32.8 1.0 C11 A:20W201 4.8 34.0 1.0 N1 A:20W201 4.8 36.9 1.0 C A:VAL89 4.8 38.4 1.0 CB A:HIS92 4.8 30.1 1.0 ND1 A:HIS92 4.9 25.8 1.0

Fluorine binding site 2 out of 3 in the The 2.3A Crystal Structure of Humanized Xenopus MDM2 with RO5545353


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The 2.3A Crystal Structure of Humanized Xenopus MDM2 with RO5545353 within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:33.1 occ:1.00 F1 B:20W201 0.0 33.1 1.0 C32 B:20W201 1.3 34.3 1.0 C31 B:20W201 2.3 33.8 1.0 C33 B:20W201 2.3 34.6 1.0 C14 B:20W201 2.7 34.8 1.0 S4 B:20W201 2.9 35.1 1.0 CL2 B:20W201 2.9 39.8 1.0 C7 B:20W201 3.0 34.8 1.0 C3 B:20W201 3.4 34.9 1.0 CD1 B:ILE95 3.4 31.0 1.0 C36 B:20W201 3.6 34.4 1.0 C34 B:20W201 3.6 35.1 1.0 CD2 B:HIS92 3.6 38.0 1.0 NE2 B:HIS92 3.7 38.3 1.0 C8 B:20W201 3.8 34.4 1.0 C5 B:20W201 3.9 36.7 1.0 C35 B:20W201 4.1 34.5 1.0 C13 B:20W201 4.2 34.1 1.0 O B:VAL89 4.2 38.1 1.0 C2 B:20W201 4.3 35.7 1.0 CG2 B:ILE95 4.3 30.8 1.0 C6 B:20W201 4.3 36.5 1.0 CG B:HIS92 4.4 37.4 1.0 CE1 B:HIS92 4.5 38.9 1.0 CG1 B:ILE95 4.5 30.8 1.0 N1 B:20W201 4.5 33.8 1.0 O41 B:20W201 4.5 36.5 1.0 C11 B:20W201 4.5 33.3 1.0 C41 B:20W201 4.6 34.7 1.0 CB B:ILE95 4.6 32.4 1.0 CB B:VAL89 4.6 33.3 1.0 CD2 B:LEU50 4.7 39.3 1.0 CA B:VAL89 4.7 34.4 1.0 ND1 B:HIS92 4.8 36.8 1.0 CG1 B:VAL89 4.8 33.7 1.0 C B:VAL89 4.9 37.2 1.0

Fluorine binding site 3 out of 3 in the The 2.3A Crystal Structure of Humanized Xenopus MDM2 with RO5545353


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of The 2.3A Crystal Structure of Humanized Xenopus MDM2 with RO5545353 within 5.0Å range: probe atom residue distance (Å) B Occ C:F201 b:32.7 occ:1.00 F1 C:20W201 0.0 32.7 1.0 C32 C:20W201 1.3 30.8 1.0 C33 C:20W201 2.3 29.8 1.0 C31 C:20W201 2.3 32.2 1.0 C14 C:20W201 2.8 32.5 1.0 CL2 C:20W201 2.9 30.4 1.0 S4 C:20W201 3.2 38.8 1.0 C7 C:20W201 3.4 37.5 1.0 C3 C:20W201 3.6 35.0 1.0 CD2 C:HIS92 3.6 36.3 1.0 C34 C:20W201 3.6 29.5 1.0 C36 C:20W201 3.6 31.0 1.0 CG1 C:ILE95 3.8 34.5 1.0 NE2 C:HIS92 3.8 35.1 1.0 CB C:ILE95 4.0 34.4 1.0 O C:VAL89 4.0 44.1 1.0 C35 C:20W201 4.1 28.9 1.0 CG2 C:ILE95 4.1 32.5 1.0 C13 C:20W201 4.1 32.9 1.0 C8 C:20W201 4.2 38.6 1.0 CG C:HIS92 4.3 36.7 1.0 O41 C:20W201 4.3 30.1 1.0 CD2 C:LEU50 4.3 28.0 1.0 C5 C:20W201 4.4 44.0 1.0 C41 C:20W201 4.5 33.0 1.0 CD1 C:ILE95 4.5 35.1 1.0 C2 C:20W201 4.5 34.5 1.0 CE1 C:HIS92 4.6 37.1 1.0 CA C:VAL89 4.7 41.3 1.0 C C:VAL89 4.7 42.5 1.0 C11 C:20W201 4.7 34.1 1.0 C6 C:20W201 4.8 42.0 1.0 CA C:HIS92 4.8 39.4 1.0 CB C:VAL89 4.8 41.3 1.0 ND1 C:HIS92 4.9 36.9 1.0 N1 C:20W201 4.9 36.6 1.0 CB C:HIS92 5.0 37.8 1.0

Z.Zhang, X.J.Chu, J.J.Liu, Q.Ding, J.Zhang, D.Bartkovitz, N.Jiang, P.Karnachi, S.S.So, C.Tovar, Z.M.Filipovic, B.Higgins, K.Glenn, K.Packman, L.Vassilev, B.Graves. Discovery of Potent and Orally Active P53-MDM2 Inhibitors RO5353 and RO2468 For Potential Clinical Development. Acs Med.Chem.Lett. V. 5 124 2014.
ISSN: ISSN 1948-5875
PubMed: 24900784
DOI: 10.1021/ML400359Z