Chlorine in PDB 3w69: Crystal Structure of Human MDM2 with A Dihydroimidazothiazole Inhibitor

The structure of Crystal Structure of Human MDM2 with A Dihydroimidazothiazole Inhibitor, PDB code: 3w69 was solved by H.Shimizu, S.Katakura, M.Miyazaki, H.Naito, Y.Sugimoto, H.Kawato, T.Okayama, T.Soga, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	21.18 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.562, 65.761, 81.436, 90.00, 90.00, 90.00
R / Rfree (%)	20.9 / 23.8

The binding sites of Chlorine atom in the Crystal Structure of Human MDM2 with A Dihydroimidazothiazole Inhibitor (pdb code 3w69). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Human MDM2 with A Dihydroimidazothiazole Inhibitor, PDB code: 3w69:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Human MDM2 with A Dihydroimidazothiazole Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human MDM2 with A Dihydroimidazothiazole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:29.0 occ:1.00 CL2 A:LTZ201 0.0 29.0 1.0 C30 A:LTZ201 1.8 29.2 1.0 C29 A:LTZ201 2.7 26.9 1.0 C31 A:LTZ201 2.7 29.2 1.0 CE2 A:TYR100 3.6 23.3 1.0 OH A:TYR100 3.7 23.8 1.0 CD2 A:HIS96 3.8 26.8 1.0 CG A:HIS96 3.9 26.1 1.0 CZ A:TYR100 3.9 23.4 1.0 CD2 A:LEU54 4.0 23.4 1.0 C28 A:LTZ201 4.0 28.7 1.0 C32 A:LTZ201 4.0 27.6 1.0 CB A:HIS96 4.0 23.2 1.0 CD1 A:LEU54 4.1 27.2 1.0 CD1 A:ILE99 4.2 21.4 1.0 CA A:HIS96 4.3 22.3 1.0 CG2 A:ILE99 4.4 20.4 1.0 NE2 A:HIS96 4.5 28.5 1.0 C27 A:LTZ201 4.5 28.2 1.0 CB A:ILE99 4.5 20.0 1.0 CD2 A:TYR100 4.6 22.0 1.0 O A:HIS96 4.6 22.4 1.0 ND1 A:HIS96 4.6 30.0 1.0 CG A:LEU54 4.6 24.6 1.0 C A:HIS96 4.9 22.0 1.0 CE1 A:HIS96 4.9 31.3 1.0 CG1 A:ILE99 5.0 21.4 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Human MDM2 with A Dihydroimidazothiazole Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human MDM2 with A Dihydroimidazothiazole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:26.2 occ:1.00 CL1 A:LTZ201 0.0 26.2 1.0 C24 A:LTZ201 1.8 26.9 1.0 C25 A:LTZ201 2.7 26.1 1.0 C23 A:LTZ201 2.8 25.6 1.0 CD1 A:ILE61 3.6 22.9 1.0 CB A:LEU57 3.8 21.8 1.0 CZ A:PHE91 4.0 20.3 1.0 C26 A:LTZ201 4.0 24.1 1.0 C22 A:LTZ201 4.0 24.8 1.0 CE1 A:PHE91 4.1 19.5 1.0 CD1 A:LEU57 4.1 23.6 1.0 CD2 A:LEU54 4.3 23.4 1.0 CG2 A:ILE99 4.4 20.4 1.0 CD1 A:ILE99 4.5 21.4 1.0 CG A:LEU57 4.5 22.9 1.0 C21 A:LTZ201 4.6 26.3 1.0 C A:LEU57 4.7 21.6 1.0 N A:GLY58 4.8 22.0 1.0 CA A:LEU57 4.9 22.0 1.0 CE2 A:PHE86 5.0 19.7 1.0 O A:LEU57 5.0 21.3 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Human MDM2 with A Dihydroimidazothiazole Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Human MDM2 with A Dihydroimidazothiazole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:29.6 occ:1.00 CL2 B:LTZ201 0.0 29.6 1.0 C30 B:LTZ201 1.8 28.8 1.0 C31 B:LTZ201 2.7 29.9 1.0 C29 B:LTZ201 2.8 27.3 1.0 CE1 B:TYR100 3.4 25.1 1.0 CZ B:TYR100 3.4 27.4 1.0 ND1 B:HIS96 3.5 33.9 1.0 CG B:HIS96 3.5 32.9 1.0 OH B:TYR100 3.6 29.6 1.0 CB B:HIS96 3.6 31.3 1.0 CA B:HIS96 3.7 30.8 1.0 CG2 B:ILE99 3.7 25.2 1.0 O B:HIS96 3.8 29.6 1.0 CB B:ILE99 3.9 27.0 1.0 CD1 B:TYR100 3.9 25.6 1.0 CE2 B:TYR100 4.0 26.8 1.0 C32 B:LTZ201 4.0 28.8 1.0 C28 B:LTZ201 4.0 27.7 1.0 CE1 B:HIS96 4.2 33.9 1.0 C B:HIS96 4.2 30.8 1.0 CD2 B:HIS96 4.2 32.0 1.0 CD2 B:LEU54 4.2 26.4 1.0 CG B:TYR100 4.5 26.2 1.0 CD2 B:TYR100 4.5 26.0 1.0 CD1 B:ILE99 4.5 27.0 1.0 O B:HOH301 4.5 36.1 1.0 NE2 B:HIS96 4.6 33.1 1.0 C27 B:LTZ201 4.6 28.8 1.0 CG1 B:ILE99 4.8 26.9 1.0 N B:TYR100 4.9 27.1 1.0 N B:HIS96 4.9 30.6 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Human MDM2 with A Dihydroimidazothiazole Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Human MDM2 with A Dihydroimidazothiazole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:25.3 occ:1.00 CL1 B:LTZ201 0.0 25.3 1.0 C24 B:LTZ201 1.8 22.8 1.0 C23 B:LTZ201 2.7 24.8 1.0 C25 B:LTZ201 2.8 20.8 1.0 CD1 B:ILE61 3.8 20.1 1.0 CZ B:PHE91 3.8 21.4 1.0 CE1 B:PHE91 3.9 22.2 1.0 C22 B:LTZ201 4.0 24.7 1.0 CE2 B:PHE86 4.0 24.4 1.0 CB B:LEU57 4.0 22.3 1.0 C26 B:LTZ201 4.1 21.4 1.0 CD1 B:LEU57 4.1 20.5 1.0 CG2 B:ILE99 4.1 25.2 1.0 CZ B:PHE86 4.4 24.0 1.0 CG B:LEU57 4.5 20.1 1.0 C21 B:LTZ201 4.5 24.7 1.0 CG1 B:ILE99 4.7 26.9 1.0 CD2 B:LEU57 4.8 20.3 1.0 CD1 B:ILE99 4.8 27.0 1.0

M.Miyazaki, H.Naito, Y.Sugimoto, K.Yoshida, H.Kawato, T.Okayama, H.Shimizu, M.Miyazaki, M.Kitagawa, T.Seki, S.Fukutake, Y.Shiose, M.Aonuma, T.Soga. Synthesis and Evaluation of Novel Orally Active P53-MDM2 Interaction Inhibitors Bioorg.Med.Chem. V. 21 4319 2013.
ISSN: ISSN 0968-0896
PubMed: 23685175
DOI: 10.1016/J.BMC.2013.04.056