Chlorine in PDB 4j3e: The 1.9A Crystal Structure of Humanized Xenopus MDM2 with Nutlin-3A

The structure of The 1.9A Crystal Structure of Humanized Xenopus MDM2 with Nutlin-3A, PDB code: 4j3e was solved by B.J.Graves, C.M.Lukacs, R.U.Kammlott, R.Crowther, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.63 / 1.91
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	42.887, 67.657, 67.173, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 23.9

The binding sites of Chlorine atom in the The 1.9A Crystal Structure of Humanized Xenopus MDM2 with Nutlin-3A (pdb code 4j3e). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the The 1.9A Crystal Structure of Humanized Xenopus MDM2 with Nutlin-3A, PDB code: 4j3e:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the The 1.9A Crystal Structure of Humanized Xenopus MDM2 with Nutlin-3A


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 Nutlin-3A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:9.4 occ:1.00 CL1 A:NUT201 0.0 9.4 1.0 C22 A:NUT201 1.7 10.4 1.0 C23 A:NUT201 2.7 10.7 1.0 C21 A:NUT201 2.7 10.3 1.0 CD2 A:LEU53 3.6 15.0 1.0 CD1 A:ILE57 3.6 5.9 1.0 CE1 A:PHE87 3.8 11.4 1.0 CG A:LEU53 3.8 14.3 1.0 CZ A:PHE87 3.8 11.0 1.0 C24 A:NUT201 4.0 10.5 1.0 C20 A:NUT201 4.0 10.1 1.0 CG2 A:ILE95 4.0 6.5 1.0 CD1 A:ILE95 4.3 5.9 1.0 CB A:LEU53 4.3 10.8 1.0 C19 A:NUT201 4.5 10.6 1.0 CE2 A:PHE82 4.6 35.2 1.0 CZ A:PHE82 4.6 34.4 1.0 CG1 A:ILE95 4.6 6.5 1.0 C A:LEU53 4.9 6.9 1.0 N A:GLY54 4.9 6.0 1.0 CB A:ILE95 5.0 6.4 1.0

Chlorine binding site 2 out of 2 in the The 1.9A Crystal Structure of Humanized Xenopus MDM2 with Nutlin-3A


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 Nutlin-3A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:11.9 occ:1.00 CL A:NUT201 0.0 11.9 1.0 C15 A:NUT201 1.7 8.9 1.0 C16 A:NUT201 2.7 9.8 1.0 C14 A:NUT201 2.7 10.2 1.0 CG A:HIS92 3.4 8.7 1.0 CE2 A:TYR96 3.5 9.9 1.0 CB A:HIS92 3.6 6.6 1.0 CD2 A:TYR96 3.6 8.9 1.0 ND1 A:HIS92 3.7 11.7 1.0 CA A:HIS92 3.7 6.8 1.0 CD2 A:LEU50 3.8 8.3 1.0 CD2 A:HIS92 3.9 8.1 1.0 C17 A:NUT201 3.9 10.4 1.0 O A:HIS92 3.9 6.5 1.0 C13 A:NUT201 3.9 10.6 1.0 CD1 A:LEU50 4.1 8.8 1.0 CG2 A:ILE95 4.1 6.5 1.0 CE1 A:HIS92 4.1 11.6 1.0 CB A:ILE95 4.2 6.4 1.0 NE2 A:HIS92 4.3 11.3 1.0 C A:HIS92 4.3 7.1 1.0 C12 A:NUT201 4.4 10.6 1.0 CG A:LEU50 4.5 9.4 1.0 CD1 A:ILE95 4.5 5.9 1.0 CZ A:TYR96 4.8 10.4 1.0 N A:HIS92 4.9 7.3 1.0 CG A:TYR96 5.0 8.2 1.0

B.Vu, P.Wovkulich, G.Pizzolato, A.Lovey, Q.Ding, N.Jiang, J.J.Liu, C.Zhao, K.Glenn, Y.Wen, C.Tovar, K.Packman, L.Vassilev, B.Graves. Discovery of RG7112: A Small-Molecule MDM2 Inhibitor in Clinical Development. Acs Med Chem Lett V. 4 466 2013.
ISSN: ISSN 1948-5875
PubMed: 24900694
DOI: 10.1021/ML4000657