Fluorine in PDB 4jsc: The 2.5A Crystal Structure of Humanized Xenopus MDM2 with RO5316533 - A Pyrrolidine MDM2 Inhibitor

The structure of The 2.5A Crystal Structure of Humanized Xenopus MDM2 with RO5316533 - A Pyrrolidine MDM2 Inhibitor, PDB code: 4jsc was solved by C.A.Janson, C.Lukacs, B.Graves, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.81 / 2.50
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	75.490, 73.720, 40.968, 90.00, 108.44, 90.00
R / Rfree (%)	31.2 / 37

The structure of The 2.5A Crystal Structure of Humanized Xenopus MDM2 with RO5316533 - A Pyrrolidine MDM2 Inhibitor also contains other interesting chemical elements:

Chlorine

(Cl)

4 atoms

The binding sites of Fluorine atom in the The 2.5A Crystal Structure of Humanized Xenopus MDM2 with RO5316533 - A Pyrrolidine MDM2 Inhibitor (pdb code 4jsc). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the The 2.5A Crystal Structure of Humanized Xenopus MDM2 with RO5316533 - A Pyrrolidine MDM2 Inhibitor, PDB code: 4jsc:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the The 2.5A Crystal Structure of Humanized Xenopus MDM2 with RO5316533 - A Pyrrolidine MDM2 Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The 2.5A Crystal Structure of Humanized Xenopus MDM2 with RO5316533 - A Pyrrolidine MDM2 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:50.2 occ:1.00 F2 A:1OY201 0.0 50.2 1.0 C22 A:1OY201 1.3 49.8 1.0 C23 A:1OY201 2.3 51.0 1.0 C21 A:1OY201 2.3 49.3 1.0 C2 A:1OY201 2.8 48.8 1.0 CL2 A:1OY201 2.9 53.8 1.0 F3 A:1OY201 3.0 47.3 1.0 C32 A:1OY201 3.1 45.4 1.0 CD1 A:ILE95 3.2 27.5 1.0 O A:VAL89 3.3 37.7 1.0 C31 A:1OY201 3.4 46.2 1.0 NE2 A:HIS92 3.5 41.4 1.0 C24 A:1OY201 3.6 50.3 1.0 C26 A:1OY201 3.6 50.6 1.0 C3 A:1OY201 3.6 47.6 1.0 CE1 A:HIS92 3.6 37.9 1.0 C33 A:1OY201 3.7 44.3 1.0 CD2 A:HIS92 3.7 39.2 1.0 ND1 A:HIS92 3.9 38.1 1.0 CG A:HIS92 3.9 38.3 1.0 C25 A:1OY201 4.1 49.9 1.0 C1 A:1OY201 4.1 50.2 1.0 O10 A:1OY201 4.2 52.7 1.0 C A:VAL89 4.2 37.1 1.0 CG2 A:ILE95 4.2 26.0 1.0 C36 A:1OY201 4.3 44.8 1.0 CG1 A:ILE95 4.3 29.2 1.0 C10 A:1OY201 4.4 52.6 1.0 CB A:ILE95 4.4 29.6 1.0 C34 A:1OY201 4.4 43.0 1.0 C37 A:1OY201 4.6 48.1 1.0 CA A:VAL89 4.6 36.1 1.0 C4 A:1OY201 4.7 48.3 1.0 C35 A:1OY201 4.7 44.1 1.0 CA A:HIS92 4.8 37.2 1.0 CB A:HIS92 4.8 39.0 1.0 CB A:VAL89 5.0 36.3 1.0

Fluorine binding site 2 out of 4 in the The 2.5A Crystal Structure of Humanized Xenopus MDM2 with RO5316533 - A Pyrrolidine MDM2 Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The 2.5A Crystal Structure of Humanized Xenopus MDM2 with RO5316533 - A Pyrrolidine MDM2 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:47.3 occ:1.00 F3 A:1OY201 0.0 47.3 1.0 C32 A:1OY201 1.4 45.4 1.0 C33 A:1OY201 2.3 44.3 1.0 C31 A:1OY201 2.4 46.2 1.0 C3 A:1OY201 2.8 47.6 1.0 C2 A:1OY201 2.9 48.8 1.0 C4 A:1OY201 3.0 48.3 1.0 F2 A:1OY201 3.0 50.2 1.0 CB A:VAL89 3.0 36.3 1.0 CG1 A:VAL89 3.2 39.6 1.0 CA A:VAL89 3.4 36.1 1.0 O A:VAL89 3.6 37.7 1.0 C34 A:1OY201 3.6 43.0 1.0 C36 A:1OY201 3.6 44.8 1.0 CD1 A:ILE95 3.6 27.5 1.0 C21 A:1OY201 3.8 49.3 1.0 C22 A:1OY201 3.9 49.8 1.0 N1 A:1OY201 3.9 48.6 1.0 C1 A:1OY201 3.9 50.2 1.0 C A:VAL89 4.0 37.1 1.0 C35 A:1OY201 4.1 44.1 1.0 C41 A:1OY201 4.2 49.4 1.0 C37 A:1OY201 4.3 48.1 1.0 C44 A:1OY201 4.4 50.0 1.0 CG2 A:VAL89 4.4 37.6 1.0 C10 A:1OY201 4.4 52.6 1.0 C45 A:1OY201 4.7 48.6 1.0 C42 A:1OY201 4.7 49.1 1.0 CE1 A:PHE87 4.7 23.7 1.0 N A:VAL89 4.7 33.9 1.0 N11 A:1OY201 4.8 55.0 1.0

Fluorine binding site 3 out of 4 in the The 2.5A Crystal Structure of Humanized Xenopus MDM2 with RO5316533 - A Pyrrolidine MDM2 Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of The 2.5A Crystal Structure of Humanized Xenopus MDM2 with RO5316533 - A Pyrrolidine MDM2 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:50.9 occ:1.00 F2 B:1OY201 0.0 50.9 1.0 C22 B:1OY201 1.3 52.4 1.0 C23 B:1OY201 2.3 54.5 1.0 C21 B:1OY201 2.3 50.7 1.0 F3 B:1OY201 2.7 44.7 1.0 C2 B:1OY201 2.8 48.6 1.0 C32 B:1OY201 2.9 44.1 1.0 CL2 B:1OY201 2.9 61.8 1.0 CD2 B:HIS92 3.2 44.1 1.0 C31 B:1OY201 3.3 45.9 1.0 NE2 B:HIS92 3.3 44.5 1.0 CD1 B:ILE95 3.4 23.4 1.0 C33 B:1OY201 3.5 43.8 1.0 C3 B:1OY201 3.5 47.0 1.0 C24 B:1OY201 3.6 52.5 1.0 C26 B:1OY201 3.6 51.6 1.0 O B:VAL89 3.6 39.9 1.0 CG B:HIS92 4.0 42.7 1.0 C25 B:1OY201 4.1 51.4 1.0 CE1 B:HIS92 4.2 42.8 1.0 C1 B:1OY201 4.2 48.6 1.0 CG2 B:ILE95 4.2 28.7 1.0 C36 B:1OY201 4.2 44.7 1.0 O10 B:1OY201 4.3 51.4 1.0 C34 B:1OY201 4.3 44.3 1.0 C37 B:1OY201 4.4 47.5 1.0 CB B:ILE95 4.5 30.0 1.0 CG1 B:ILE95 4.5 29.3 1.0 ND1 B:HIS92 4.5 42.3 1.0 C10 B:1OY201 4.5 50.7 1.0 C B:VAL89 4.6 39.8 1.0 C35 B:1OY201 4.6 44.1 1.0 C4 B:1OY201 4.7 46.5 1.0 CA B:HIS92 4.8 41.4 1.0 CB B:HIS92 4.9 42.7 1.0

Fluorine binding site 4 out of 4 in the The 2.5A Crystal Structure of Humanized Xenopus MDM2 with RO5316533 - A Pyrrolidine MDM2 Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of The 2.5A Crystal Structure of Humanized Xenopus MDM2 with RO5316533 - A Pyrrolidine MDM2 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:44.7 occ:1.00 F3 B:1OY201 0.0 44.7 1.0 C32 B:1OY201 1.3 44.1 1.0 C33 B:1OY201 2.3 43.8 1.0 C31 B:1OY201 2.4 45.9 1.0 F2 B:1OY201 2.7 50.9 1.0 C2 B:1OY201 2.8 48.6 1.0 C3 B:1OY201 2.9 47.0 1.0 C4 B:1OY201 3.2 46.5 1.0 CB B:VAL89 3.2 38.0 1.0 O B:VAL89 3.3 39.9 1.0 CA B:VAL89 3.4 37.9 1.0 CD1 B:ILE95 3.5 23.4 1.0 CG1 B:VAL89 3.5 38.7 1.0 C34 B:1OY201 3.6 44.3 1.0 C36 B:1OY201 3.6 44.7 1.0 C22 B:1OY201 3.7 52.4 1.0 C21 B:1OY201 3.7 50.7 1.0 C B:VAL89 3.8 39.8 1.0 C1 B:1OY201 3.9 48.6 1.0 N1 B:1OY201 4.0 46.7 1.0 C35 B:1OY201 4.1 44.1 1.0 C37 B:1OY201 4.3 47.5 1.0 C41 B:1OY201 4.4 45.9 1.0 C10 B:1OY201 4.4 50.7 1.0 CE1 B:PHE87 4.4 27.8 1.0 C44 B:1OY201 4.6 44.8 1.0 CG2 B:VAL89 4.6 37.6 1.0 N B:VAL89 4.7 34.8 1.0 O10 B:1OY201 4.7 51.4 1.0 C42 B:1OY201 4.9 45.1 1.0 CG1 B:ILE95 4.9 29.3 1.0 NE2 B:HIS92 4.9 44.5 1.0 C45 B:1OY201 4.9 46.3 1.0 C23 B:1OY201 4.9 54.5 1.0 CD2 B:HIS92 5.0 44.1 1.0 N11 B:1OY201 5.0 53.8 1.0

Q.Ding, Z.Zhang, J.J.Liu, N.Jiang, J.Zhang, T.M.Ross, X.J.Chu, D.Bartkovitz, F.Podlaski, C.Janson, C.Tovar, Z.M.Filipovic, B.Higgins, K.Glenn, K.Packman, L.T.Vassilev, B.Graves. Discovery of RG7388, A Potent and Selective P53-MDM2 Inhibitor in Clinical Development. J.Med.Chem. V. 56 5979 2013.
ISSN: ISSN 0022-2623
PubMed: 23808545
DOI: 10.1021/JM400487C