Chlorine in PDB 4lwu: The 1.14A Crystal Structure of Humanized Xenopus MDM2 with RO5499252

The structure of The 1.14A Crystal Structure of Humanized Xenopus MDM2 with RO5499252, PDB code: 4lwu 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)	39.17 / 1.14
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	40.554, 78.341, 24.703, 90.00, 90.00, 90.00
R / Rfree (%)	21.7 / 22.7

The structure of The 1.14A Crystal Structure of Humanized Xenopus MDM2 with RO5499252 also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Chlorine atom in the The 1.14A Crystal Structure of Humanized Xenopus MDM2 with RO5499252 (pdb code 4lwu). 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 1.14A Crystal Structure of Humanized Xenopus MDM2 with RO5499252, PDB code: 4lwu:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the The 1.14A Crystal Structure of Humanized Xenopus MDM2 with RO5499252


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The 1.14A Crystal Structure of Humanized Xenopus MDM2 with RO5499252 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:9.2 occ:1.00 CL1 A:20U201 0.0 9.2 1.0 C6 A:20U201 1.7 6.7 1.0 C7 A:20U201 2.7 8.6 1.0 C5 A:20U201 2.7 7.4 1.0 CE2 A:PHE82 3.6 10.7 1.0 CZ A:PHE82 3.7 10.8 1.0 CB A:LEU53 3.8 7.3 1.0 CD1 A:LEU53 3.8 9.4 1.0 CD1 A:ILE57 3.9 8.6 1.0 C9 A:20U201 3.9 7.1 1.0 C4 A:20U201 4.0 7.4 1.0 CG2 A:ILE95 4.1 7.4 1.0 CZ A:PHE87 4.2 11.2 1.0 CG A:LEU53 4.3 8.0 1.0 C8 A:20U201 4.5 6.6 1.0 CD1 A:ILE99 4.7 9.2 1.0 CE1 A:PHE87 4.7 12.4 1.0 CD2 A:LEU53 4.8 12.7 1.0 CD2 A:PHE82 4.9 10.7 1.0 CG1 A:ILE99 4.9 7.6 1.0 C A:LEU53 5.0 6.5 1.0 CG1 A:ILE57 5.0 7.9 1.0 CD2 A:LEU50 5.0 10.4 1.0 CD2 A:LEU78 5.0 14.5 1.0 CE1 A:PHE82 5.0 11.4 1.0 CA A:LEU53 5.0 6.4 1.0

Chlorine binding site 2 out of 2 in the The 1.14A Crystal Structure of Humanized Xenopus MDM2 with RO5499252


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The 1.14A Crystal Structure of Humanized Xenopus MDM2 with RO5499252 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:8.8 occ:1.00 CL2 A:20U201 0.0 8.8 1.0 C33 A:20U201 1.7 9.5 1.0 C32 A:20U201 2.7 7.5 1.0 C34 A:20U201 2.7 10.9 1.0 F1 A:20U201 2.9 7.6 1.0 CG A:HIS92 3.5 8.4 1.0 CB A:HIS92 3.6 7.8 1.0 CE2 A:TYR96 3.6 10.1 1.0 O A:HIS92 3.7 7.0 1.0 CA A:HIS92 3.7 7.2 1.0 CZ A:TYR96 3.8 9.8 1.0 CD2 A:LEU50 3.8 10.4 1.0 CG2 A:ILE95 3.8 7.4 1.0 ND1 A:HIS92 3.9 9.6 1.0 CD2 A:HIS92 3.9 7.9 1.0 CB A:ILE95 3.9 6.1 1.0 CD2 A:TYR96 3.9 9.1 1.0 C31 A:20U201 4.0 8.3 1.0 C35 A:20U201 4.0 11.2 1.0 C A:HIS92 4.1 6.3 1.0 CD1 A:LEU50 4.2 12.7 1.0 OH A:TYR96 4.2 12.1 1.0 CE1 A:TYR96 4.3 12.1 1.0 CG A:TYR96 4.4 8.1 1.0 CE1 A:HIS92 4.4 9.1 1.0 NE2 A:HIS92 4.4 8.7 1.0 CD1 A:ILE95 4.5 7.5 1.0 CD1 A:TYR96 4.5 10.9 1.0 C36 A:20U201 4.5 9.6 1.0 N A:TYR96 4.6 6.1 1.0 CG A:LEU50 4.7 8.5 1.0 CG1 A:ILE95 4.8 7.0 1.0 O A:HOH411 4.8 34.3 1.0 N A:HIS92 4.9 7.3 1.0 CA A:ILE95 5.0 6.1 1.0 C A:ILE95 5.0 6.0 1.0

Z.Zhang, Q.Ding, J.J.Liu, J.Zhang, N.Jiang, X.J.Chu, D.Bartkovitz, K.C.Luk, C.Janson, C.Tovar, Z.M.Filipovic, B.Higgins, K.Glenn, K.Packman, L.T.Vassilev, B.Graves. Discovery of Potent and Selective Spiroindolinone MDM2 Inhibitor, RO8994, For Cancer Therapy. Bioorg.Med.Chem. V. 22 4001 2014.
ISSN: ISSN 0968-0896
PubMed: 24997575
DOI: 10.1016/J.BMC.2014.05.072