Chlorine 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:

Fluorine

(F)

4 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 4 binding sites of Chlorine where determined in the The 2.5A Crystal Structure of Humanized Xenopus MDM2 with RO5316533 - A Pyrrolidine MDM2 Inhibitor, PDB code: 4jsc:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl201 b:53.8 occ:1.00 CL2 A:1OY201 0.0 53.8 1.0 C23 A:1OY201 1.8 51.0 1.0 C22 A:1OY201 2.7 49.8 1.0 C24 A:1OY201 2.8 50.3 1.0 F2 A:1OY201 2.9 50.2 1.0 ND1 A:HIS92 3.3 38.1 1.0 CG A:HIS92 3.4 38.3 1.0 CE2 A:TYR96 3.5 36.2 1.0 CB A:HIS92 3.5 39.0 1.0 CD2 A:TYR96 3.6 34.2 1.0 CA A:HIS92 3.6 37.2 1.0 CG2 A:ILE95 3.7 26.0 1.0 CB A:ILE95 3.8 29.6 1.0 O A:HIS92 3.9 33.8 1.0 CD2 A:LEU50 3.9 39.4 1.0 C21 A:1OY201 4.0 49.3 1.0 CE1 A:HIS92 4.0 37.9 1.0 C25 A:1OY201 4.1 49.9 1.0 CD2 A:HIS92 4.2 39.2 1.0 C A:HIS92 4.2 35.4 1.0 CD1 A:ILE95 4.4 27.5 1.0 NE2 A:HIS92 4.5 41.4 1.0 CZ A:TYR96 4.5 37.9 1.0 C26 A:1OY201 4.6 50.6 1.0 CG1 A:ILE95 4.6 29.2 1.0 CD1 A:LEU50 4.7 41.7 1.0 CG A:TYR96 4.8 34.3 1.0 N A:TYR96 4.8 35.0 1.0 N A:HIS92 4.9 39.8 1.0 CG A:LEU50 5.0 38.9 1.0 CA A:ILE95 5.0 31.1 1.0 C A:ILE95 5.0 35.0 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl201 b:49.4 occ:1.00 CL3 A:1OY201 0.0 49.4 1.0 C34 A:1OY201 1.8 43.0 1.0 C33 A:1OY201 2.7 44.3 1.0 C35 A:1OY201 2.7 44.1 1.0 CD1 A:LEU53 3.4 36.9 1.0 CG2 A:ILE95 3.7 26.0 1.0 CD1 A:ILE57 3.9 33.3 1.0 CB A:LEU53 4.0 36.6 1.0 C32 A:1OY201 4.0 45.4 1.0 C36 A:1OY201 4.0 44.8 1.0 CE2 A:PHE82 4.1 41.0 1.0 CZ A:PHE87 4.2 25.1 1.0 CZ A:PHE82 4.3 42.8 1.0 CG A:LEU53 4.4 37.4 1.0 C31 A:1OY201 4.5 46.2 1.0 CE1 A:PHE87 4.6 23.7 1.0 CD1 A:ILE99 4.7 38.0 1.0 CD1 A:ILE95 4.7 27.5 1.0 N A:GLY54 5.0 40.1 1.0 C A:LEU53 5.0 39.9 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl201 b:61.8 occ:1.00 CL2 B:1OY201 0.0 61.8 1.0 C23 B:1OY201 1.8 54.5 1.0 C22 B:1OY201 2.7 52.4 1.0 C24 B:1OY201 2.8 52.5 1.0 F2 B:1OY201 2.9 50.9 1.0 CG B:HIS92 3.5 42.7 1.0 CE2 B:TYR96 3.5 40.6 1.0 CB B:HIS92 3.6 42.7 1.0 CD2 B:HIS92 3.7 44.1 1.0 CA B:HIS92 3.8 41.4 1.0 CD2 B:TYR96 3.8 38.1 1.0 ND1 B:HIS92 3.9 42.3 1.0 C21 B:1OY201 4.0 50.7 1.0 CD2 B:LEU50 4.1 31.3 1.0 C25 B:1OY201 4.1 51.4 1.0 CG2 B:ILE95 4.1 28.7 1.0 O B:HIS92 4.1 37.8 1.0 CD1 B:LEU50 4.1 35.8 1.0 NE2 B:HIS92 4.2 44.5 1.0 CB B:ILE95 4.2 30.0 1.0 CE1 B:HIS92 4.3 42.8 1.0 CZ B:TYR96 4.4 41.6 1.0 C B:HIS92 4.4 39.9 1.0 C26 B:1OY201 4.6 51.6 1.0 OH B:TYR96 4.7 43.9 1.0 CG B:LEU50 4.7 35.4 1.0 CD1 B:ILE95 4.7 23.4 1.0 CG B:TYR96 4.9 38.8 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl201 b:51.2 occ:1.00 CL3 B:1OY201 0.0 51.2 1.0 C34 B:1OY201 1.7 44.3 1.0 C33 B:1OY201 2.7 43.8 1.0 C35 B:1OY201 2.7 44.1 1.0 CE2 B:PHE82 3.6 36.0 1.0 CG2 B:ILE95 3.7 28.7 1.0 C32 B:1OY201 4.0 44.1 1.0 CZ B:PHE82 4.0 35.3 1.0 CB B:LEU53 4.0 35.9 1.0 CD1 B:LEU53 4.0 37.4 1.0 C36 B:1OY201 4.0 44.7 1.0 CZ B:PHE87 4.1 29.1 1.0 CD1 B:ILE57 4.2 37.9 1.0 CE1 B:PHE87 4.4 27.8 1.0 C31 B:1OY201 4.5 45.9 1.0 CG B:LEU53 4.6 36.8 1.0 CD1 B:ILE99 4.8 41.1 1.0 CD2 B:PHE82 4.9 35.0 1.0 O B:LEU53 5.0 35.2 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