Chlorine in PDB 4jrg: The 1.9A Crystal Structure of Humanized Xenopus MDM2 with RO5313109 - A Pyrrolidine MDM2 Inhibitor

The structure of The 1.9A Crystal Structure of Humanized Xenopus MDM2 with RO5313109 - A Pyrrolidine MDM2 Inhibitor, PDB code: 4jrg was solved by B.J.Graves, C.A.Janson, C.Lukacs, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.03 / 1.90
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	73.542, 72.796, 43.865, 90.00, 111.78, 90.00
R / Rfree (%)	29.7 / 32.8

The binding sites of Chlorine atom in the The 1.9A Crystal Structure of Humanized Xenopus MDM2 with RO5313109 - A Pyrrolidine MDM2 Inhibitor (pdb code 4jrg). 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 1.9A Crystal Structure of Humanized Xenopus MDM2 with RO5313109 - A Pyrrolidine MDM2 Inhibitor, PDB code: 4jrg:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the The 1.9A Crystal Structure of Humanized Xenopus MDM2 with RO5313109 - 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 1.9A Crystal Structure of Humanized Xenopus MDM2 with RO5313109 - A Pyrrolidine MDM2 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:31.9 occ:1.00 CL2 A:I09201 0.0 31.9 1.0 C23 A:I09201 1.8 32.2 1.0 C22 A:I09201 2.7 30.9 1.0 C24 A:I09201 2.7 30.0 1.0 CG A:HIS92 3.6 28.8 1.0 CA A:HIS92 3.6 30.8 1.0 CE2 A:TYR96 3.7 31.0 1.0 CB A:HIS92 3.7 29.6 1.0 CD2 A:LEU50 3.7 24.6 1.0 CG2 A:ILE95 3.7 24.3 1.0 CD2 A:TYR96 3.7 28.6 1.0 O A:HIS92 3.7 30.6 1.0 CB A:ILE95 3.8 28.0 1.0 CD2 A:HIS92 3.8 29.5 1.0 C21 A:I09201 4.0 30.7 1.0 C25 A:I09201 4.0 31.3 1.0 CD1 A:LEU50 4.1 30.4 1.0 ND1 A:HIS92 4.1 29.1 1.0 C A:HIS92 4.2 31.6 1.0 CD1 A:ILE95 4.2 29.2 1.0 NE2 A:HIS92 4.4 29.3 1.0 CG A:LEU50 4.5 30.2 1.0 C26 A:I09201 4.5 29.3 1.0 CE1 A:HIS92 4.6 28.8 1.0 CG1 A:ILE95 4.6 27.4 1.0 N A:TYR96 4.7 28.6 1.0 N A:HIS92 4.8 31.9 1.0 CZ A:TYR96 5.0 33.3 1.0 CA A:ILE95 5.0 26.6 1.0

Chlorine binding site 2 out of 4 in the The 1.9A Crystal Structure of Humanized Xenopus MDM2 with RO5313109 - 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 1.9A Crystal Structure of Humanized Xenopus MDM2 with RO5313109 - A Pyrrolidine MDM2 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:42.5 occ:1.00 CL3 A:I09201 0.0 42.5 1.0 C34 A:I09201 1.8 35.4 1.0 C35 A:I09201 2.7 35.6 1.0 C33 A:I09201 2.7 34.6 1.0 CE2 A:PHE82 3.7 31.6 1.0 CD1 A:ILE57 3.8 30.8 1.0 CZ A:PHE87 3.8 30.4 1.0 CZ A:PHE82 3.9 28.5 1.0 CG2 A:ILE95 4.0 24.3 1.0 C36 A:I09201 4.0 33.8 1.0 CE1 A:PHE87 4.0 31.6 1.0 C32 A:I09201 4.0 33.8 1.0 CB A:LEU53 4.1 27.3 1.0 CD1 A:LEU53 4.1 27.4 1.0 C31 A:I09201 4.6 34.7 1.0 CG A:LEU53 4.7 28.6 1.0 CG1 A:ILE95 4.9 27.4 1.0 CD2 A:PHE82 4.9 31.5 1.0 CD1 A:ILE95 4.9 29.2 1.0 CG1 A:ILE57 5.0 32.7 1.0 CD2 A:LEU78 5.0 36.2 1.0 CE2 A:PHE87 5.0 32.3 1.0

Chlorine binding site 3 out of 4 in the The 1.9A Crystal Structure of Humanized Xenopus MDM2 with RO5313109 - 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 1.9A Crystal Structure of Humanized Xenopus MDM2 with RO5313109 - A Pyrrolidine MDM2 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:31.0 occ:1.00 CL2 B:I09201 0.0 31.0 1.0 C23 B:I09201 1.7 33.1 1.0 C22 B:I09201 2.7 30.2 1.0 C24 B:I09201 2.7 31.1 1.0 CG B:HIS92 3.6 30.2 1.0 CD2 B:LEU50 3.7 27.4 1.0 CA B:HIS92 3.7 30.3 1.0 CB B:HIS92 3.7 30.1 1.0 CE2 B:TYR96 3.8 28.8 1.0 CD2 B:TYR96 3.8 28.9 1.0 O B:HIS92 3.8 28.9 1.0 CD2 B:HIS92 3.8 29.8 1.0 CG2 B:ILE95 3.8 27.1 1.0 CB B:ILE95 3.9 27.6 1.0 ND1 B:HIS92 4.0 29.7 1.0 C21 B:I09201 4.0 32.4 1.0 C25 B:I09201 4.0 31.9 1.0 CD1 B:LEU50 4.1 31.4 1.0 CD1 B:ILE95 4.1 27.9 1.0 C B:HIS92 4.2 29.7 1.0 NE2 B:HIS92 4.3 30.9 1.0 CE1 B:HIS92 4.4 29.7 1.0 CG B:LEU50 4.5 30.3 1.0 C26 B:I09201 4.5 31.2 1.0 CG1 B:ILE95 4.6 31.0 1.0 N B:TYR96 4.8 29.7 1.0 N B:HIS92 4.9 29.1 1.0

Chlorine binding site 4 out of 4 in the The 1.9A Crystal Structure of Humanized Xenopus MDM2 with RO5313109 - 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 1.9A Crystal Structure of Humanized Xenopus MDM2 with RO5313109 - A Pyrrolidine MDM2 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:42.4 occ:1.00 CL3 B:I09201 0.0 42.4 1.0 C34 B:I09201 1.7 37.5 1.0 C35 B:I09201 2.7 36.5 1.0 C33 B:I09201 2.7 36.7 1.0 CD1 B:ILE57 3.7 29.7 1.0 CE2 B:PHE82 3.9 33.6 1.0 CB B:LEU53 3.9 28.4 1.0 CD1 B:LEU53 4.0 28.2 1.0 C36 B:I09201 4.0 36.8 1.0 C32 B:I09201 4.0 36.4 1.0 CZ B:PHE82 4.0 32.8 1.0 CZ B:PHE87 4.1 30.7 1.0 CG2 B:ILE95 4.1 27.1 1.0 CE1 B:PHE87 4.3 32.7 1.0 C31 B:I09201 4.5 35.5 1.0 CG B:LEU53 4.6 30.3 1.0 CD2 B:LEU78 4.9 36.0 1.0 C B:LEU53 4.9 28.7 1.0 CG1 B:ILE57 4.9 30.3 1.0 O B:LEU53 5.0 27.9 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