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

The structure of Crystal Structure of Human MDM2 with A Dihydroimidazothiazole Inhibitor, PDB code: 3vzv 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)	30.56 / 2.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	58.255, 66.076, 80.419, 90.00, 90.00, 90.00
R / Rfree (%)	24.8 / 28.4

The binding sites of Chlorine atom in the Crystal Structure of Human MDM2 with A Dihydroimidazothiazole Inhibitor (pdb code 3vzv). 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: 3vzv:
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:Cl200 b:25.0 occ:1.00 CL2 A:VZV200 0.0 25.0 1.0 C21 A:VZV200 1.8 20.1 1.0 C22 A:VZV200 2.7 20.2 1.0 C26 A:VZV200 2.8 19.0 1.0 CB A:LEU57 3.9 16.3 1.0 C23 A:VZV200 4.0 19.4 1.0 C25 A:VZV200 4.0 19.7 1.0 CD1 A:ILE99 4.1 12.1 1.0 CD1 A:ILE61 4.2 17.1 1.0 CZ A:PHE91 4.3 18.2 1.0 CD1 A:LEU57 4.3 17.2 1.0 CG2 A:ILE99 4.3 12.0 1.0 CE1 A:PHE91 4.4 18.0 1.0 CE2 A:PHE86 4.4 17.9 1.0 CG A:LEU57 4.5 17.0 1.0 C24 A:VZV200 4.5 19.9 1.0 CD2 A:LEU57 4.6 18.1 1.0 CZ A:PHE86 4.7 17.5 1.0 CD2 A:LEU54 5.0 14.2 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:Cl200 b:19.7 occ:1.00 CL1 A:VZV200 0.0 19.7 1.0 C12 A:VZV200 1.8 18.6 1.0 C11 A:VZV200 2.7 18.3 1.0 C13 A:VZV200 2.8 18.1 1.0 CE1 A:TYR100 3.4 15.0 1.0 CZ A:TYR100 3.5 14.8 1.0 OH A:TYR100 3.7 14.8 1.0 CG2 A:ILE99 3.7 12.0 1.0 CG A:HIS96 3.8 16.2 1.0 CB A:HIS96 3.8 15.7 1.0 CA A:HIS96 3.9 15.5 1.0 C16 A:VZV200 4.0 18.7 1.0 CB A:ILE99 4.0 13.3 1.0 CD1 A:TYR100 4.0 14.5 1.0 C14 A:VZV200 4.0 18.0 1.0 ND1 A:HIS96 4.1 16.7 1.0 CE2 A:TYR100 4.1 14.3 1.0 CD2 A:HIS96 4.2 16.7 1.0 O A:HIS96 4.3 14.6 1.0 CD2 A:LEU54 4.3 14.2 1.0 C15 A:VZV200 4.5 19.1 1.0 C A:HIS96 4.6 14.8 1.0 CG1 A:ILE99 4.6 12.8 1.0 CG A:TYR100 4.6 14.1 1.0 CD2 A:TYR100 4.6 13.8 1.0 CE1 A:HIS96 4.7 15.7 1.0 NE2 A:HIS96 4.7 16.5 1.0 CD1 A:ILE99 4.8 12.1 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:28.1 occ:1.00 CL2 B:VZV201 0.0 28.1 1.0 C21 B:VZV201 1.7 28.4 1.0 C22 B:VZV201 2.6 31.8 1.0 C26 B:VZV201 2.7 31.3 1.0 CD1 B:ILE61 3.7 12.2 1.0 C25 B:VZV201 3.9 35.6 1.0 C23 B:VZV201 4.0 36.0 1.0 CG2 B:ILE99 4.2 24.9 1.0 CB B:LEU57 4.2 16.6 1.0 CD1 B:LEU57 4.2 15.8 1.0 CE1 B:PHE91 4.3 26.3 1.0 CZ B:PHE91 4.3 26.5 1.0 CD1 B:ILE99 4.3 27.8 1.0 C24 B:VZV201 4.4 37.0 1.0 CG1 B:ILE99 4.7 27.0 1.0 CE2 B:PHE86 4.7 16.7 1.0 CG B:LEU57 4.8 16.5 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:35.2 occ:1.00 CL1 B:VZV201 0.0 35.2 1.0 C12 B:VZV201 1.8 32.3 1.0 C13 B:VZV201 2.7 33.5 1.0 C11 B:VZV201 2.7 31.6 1.0 CA B:HIS96 3.3 40.1 1.0 ND1 B:HIS96 3.4 39.2 1.0 CG2 B:ILE99 3.4 24.9 1.0 CB B:ILE99 3.7 26.0 1.0 CB B:HIS96 3.7 39.0 1.0 O B:HIS96 3.7 38.0 1.0 CE1 B:TYR100 3.9 21.7 1.0 CG B:HIS96 3.9 39.5 1.0 C B:HIS96 4.0 37.1 1.0 CD1 B:ILE99 4.0 27.8 1.0 C14 B:VZV201 4.0 34.6 1.0 C16 B:VZV201 4.0 34.3 1.0 CD2 B:LEU54 4.1 22.8 1.0 CD1 B:TYR100 4.3 22.0 1.0 N B:HIS96 4.3 42.5 1.0 CZ B:TYR100 4.4 22.7 1.0 CG1 B:ILE99 4.4 27.0 1.0 CE1 B:HIS96 4.5 40.8 1.0 C15 B:VZV201 4.6 35.5 1.0 OH B:TYR100 4.7 22.4 1.0 CA B:ILE99 5.0 25.6 1.0 N B:TYR100 5.0 24.9 1.0 CG B:TYR100 5.0 22.1 1.0

M.Miyazaki, H.Naito, Y.Sugimoto, H.Kawato, T.Okayama, H.Shimizu, M.Miyazaki, M.Kitagawa, T.Seki, S.Fukutake, M.Aonuma, T.Soga. Lead Optimization of Novel P53-MDM2 Interaction Inhibitors Possessing Dihydroimidazothiazole Scaffold Bioorg.Med.Chem.Lett. V. 23 728 2013.
ISSN: ISSN 0960-894X
PubMed: 23266121
DOI: 10.1016/J.BMCL.2012.11.091