Chlorine in PDB 4oq3: Tetra-Substituted Imidazoles As A New Class of Inhibitors of the P53- MDM2 Interaction

The structure of Tetra-Substituted Imidazoles As A New Class of Inhibitors of the P53- MDM2 Interaction, PDB code: 4oq3 was solved by J.Kallen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	33.814, 165.528, 34.236, 90.00, 95.06, 90.00
R / Rfree (%)	19.4 / 22.4

The binding sites of Chlorine atom in the Tetra-Substituted Imidazoles As A New Class of Inhibitors of the P53- MDM2 Interaction (pdb code 4oq3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Tetra-Substituted Imidazoles As A New Class of Inhibitors of the P53- MDM2 Interaction, PDB code: 4oq3:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in the Tetra-Substituted Imidazoles As A New Class of Inhibitors of the P53- MDM2 Interaction


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Tetra-Substituted Imidazoles As A New Class of Inhibitors of the P53- MDM2 Interaction within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:6.6 occ:1.00 CL1 A:2V8201 0.0 6.6 1.0 C2 A:2V8201 1.8 3.8 1.0 C9 A:2V8201 2.7 4.3 1.0 C3 A:2V8201 2.8 4.2 1.0 CE1 A:PHE91 3.3 8.5 1.0 CZ A:PHE91 3.4 8.4 1.0 CD1 A:ILE61 3.5 9.2 1.0 CD1 A:ILE99 4.0 6.0 1.0 C7 A:2V8201 4.0 4.6 1.0 C5 A:2V8201 4.1 4.4 1.0 CG2 A:ILE99 4.1 7.9 1.0 CE2 A:PHE86 4.3 13.7 1.0 CG1 A:ILE99 4.4 6.1 1.0 C6 A:2V8201 4.6 5.2 1.0 CD1 A:PHE91 4.6 8.5 1.0 CZ A:PHE86 4.7 13.5 1.0 CG1 A:VAL93 4.7 6.4 1.0 CE2 A:PHE91 4.7 8.4 1.0 CB A:ILE99 4.9 7.2 1.0 CG1 A:ILE61 5.0 10.6 1.0

Chlorine binding site 2 out of 8 in the Tetra-Substituted Imidazoles As A New Class of Inhibitors of the P53- MDM2 Interaction


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Tetra-Substituted Imidazoles As A New Class of Inhibitors of the P53- MDM2 Interaction within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:5.2 occ:1.00 CL2 A:2V8201 0.0 5.2 1.0 C23 A:2V8201 1.7 4.8 1.0 C21 A:2V8201 2.7 4.4 1.0 C24 A:2V8201 2.7 4.5 1.0 CA A:HIS96 3.6 8.4 1.0 CG2 A:ILE99 3.6 7.9 1.0 CG A:HIS96 3.6 8.7 1.0 CB A:ILE99 3.6 7.2 1.0 CB A:HIS96 3.7 8.1 1.0 O A:HIS96 3.8 7.8 1.0 CD1 A:ILE99 3.8 6.0 1.0 CD2 A:LEU54 3.8 7.9 1.0 CD2 A:HIS96 3.8 9.2 1.0 C20 A:2V8201 4.0 3.6 1.0 CD1 A:TYR100 4.0 7.2 1.0 C26 A:2V8201 4.0 3.6 1.0 CE1 A:TYR100 4.0 5.8 1.0 ND1 A:HIS96 4.1 9.4 1.0 C A:HIS96 4.2 8.1 1.0 CG1 A:ILE99 4.3 6.1 1.0 NE2 A:HIS96 4.4 9.3 1.0 C28 A:2V8201 4.5 2.5 1.0 CE1 A:HIS96 4.6 8.7 1.0 N A:HIS96 4.7 8.5 1.0 CD1 A:LEU54 4.8 8.1 1.0 O A:HOH323 4.9 18.2 1.0 CA A:ILE99 4.9 7.1 1.0 N A:TYR100 4.9 6.8 1.0 O A:VAL93 4.9 8.0 1.0 CG A:LEU54 5.0 7.9 1.0

Chlorine binding site 3 out of 8 in the Tetra-Substituted Imidazoles As A New Class of Inhibitors of the P53- MDM2 Interaction


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Tetra-Substituted Imidazoles As A New Class of Inhibitors of the P53- MDM2 Interaction within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:5.3 occ:1.00 CL1 B:2V8201 0.0 5.3 1.0 C2 B:2V8201 1.8 4.4 1.0 C9 B:2V8201 2.7 4.3 1.0 C3 B:2V8201 2.7 4.8 1.0 CD1 B:ILE61 3.5 8.1 1.0 CZ B:PHE91 3.5 6.5 1.0 CE1 B:PHE91 3.5 5.1 1.0 CD1 B:ILE99 4.0 7.7 1.0 C7 B:2V8201 4.0 4.4 1.0 CG2 B:ILE99 4.0 6.5 1.0 C5 B:2V8201 4.1 4.9 1.0 CG1 B:ILE99 4.3 7.3 1.0 C6 B:2V8201 4.6 4.5 1.0 CG1 B:VAL93 4.6 6.9 1.0 CE2 B:PHE86 4.6 16.6 1.0 CE2 B:PHE91 4.8 6.7 1.0 CB B:ILE99 4.8 7.1 1.0 CD1 B:PHE91 4.9 5.3 1.0 CG1 B:ILE61 4.9 7.5 1.0 CB B:LEU57 5.0 3.9 1.0

Chlorine binding site 4 out of 8 in the Tetra-Substituted Imidazoles As A New Class of Inhibitors of the P53- MDM2 Interaction


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Tetra-Substituted Imidazoles As A New Class of Inhibitors of the P53- MDM2 Interaction within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:7.5 occ:1.00 CL2 B:2V8201 0.0 7.5 1.0 C23 B:2V8201 1.7 6.5 1.0 C21 B:2V8201 2.7 7.3 1.0 C24 B:2V8201 2.7 5.4 1.0 CD2 B:LEU54 3.5 9.5 1.0 CD2 B:HIS96 3.6 6.3 1.0 CB B:ILE99 3.6 7.1 1.0 CG2 B:ILE99 3.7 6.5 1.0 CD1 B:ILE99 3.7 7.7 1.0 CG B:HIS96 3.7 6.4 1.0 CA B:HIS96 3.7 8.2 1.0 CB B:HIS96 3.8 7.8 1.0 O B:HIS96 3.8 8.0 1.0 CD1 B:TYR100 3.9 8.2 1.0 CE1 B:TYR100 3.9 8.1 1.0 C20 B:2V8201 4.0 6.6 1.0 C26 B:2V8201 4.0 6.4 1.0 CG1 B:ILE99 4.3 7.3 1.0 C B:HIS96 4.3 7.9 1.0 NE2 B:HIS96 4.4 6.2 1.0 C28 B:2V8201 4.5 6.6 1.0 ND1 B:HIS96 4.6 4.8 1.0 N B:TYR100 4.8 7.0 1.0 CG B:LEU54 4.8 6.6 1.0 O B:HOH320 4.8 18.0 1.0 CD1 B:LEU54 4.8 9.5 1.0 CA B:ILE99 4.9 7.0 1.0 N B:HIS96 4.9 9.1 1.0 CE1 B:HIS96 5.0 4.0 1.0

Chlorine binding site 5 out of 8 in the Tetra-Substituted Imidazoles As A New Class of Inhibitors of the P53- MDM2 Interaction


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Tetra-Substituted Imidazoles As A New Class of Inhibitors of the P53- MDM2 Interaction within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl201 b:8.9 occ:1.00 CL1 C:2V8201 0.0 8.9 1.0 C2 C:2V8201 1.8 6.4 1.0 C9 C:2V8201 2.7 6.7 1.0 C3 C:2V8201 2.8 5.9 1.0 CZ C:PHE91 3.4 10.9 1.0 CD1 C:ILE61 3.4 9.8 1.0 CE1 C:PHE91 3.4 10.8 1.0 C7 C:2V8201 4.0 8.0 1.0 C5 C:2V8201 4.1 6.8 1.0 CD1 C:ILE99 4.1 4.6 1.0 CG2 C:ILE99 4.4 7.0 1.0 CG1 C:ILE99 4.4 5.9 1.0 CE2 C:PHE86 4.4 11.9 1.0 C6 C:2V8201 4.6 7.0 1.0 CE2 C:PHE91 4.7 11.1 1.0 CD1 C:PHE91 4.7 10.9 1.0 CZ C:PHE86 4.9 11.6 1.0 CG1 C:ILE61 4.9 9.3 1.0 CG1 C:VAL93 5.0 9.5 1.0

Chlorine binding site 6 out of 8 in the Tetra-Substituted Imidazoles As A New Class of Inhibitors of the P53- MDM2 Interaction


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Tetra-Substituted Imidazoles As A New Class of Inhibitors of the P53- MDM2 Interaction within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl201 b:8.0 occ:1.00 CL2 C:2V8201 0.0 8.0 1.0 C23 C:2V8201 1.7 5.3 1.0 C24 C:2V8201 2.7 7.0 1.0 C21 C:2V8201 2.7 4.7 1.0 CG2 C:ILE99 3.2 7.0 1.0 CB C:ILE99 3.6 7.6 1.0 CD1 C:ILE99 3.8 4.6 1.0 CD2 C:LEU54 3.8 11.7 1.0 CA C:HIS96 3.8 11.3 1.0 O C:HIS96 3.8 11.1 1.0 CG C:HIS96 3.9 11.6 1.0 CD1 C:TYR100 4.0 9.8 1.0 CE1 C:TYR100 4.0 10.8 1.0 C20 C:2V8201 4.0 5.9 1.0 C26 C:2V8201 4.0 7.6 1.0 CB C:HIS96 4.0 11.6 1.0 CD2 C:HIS96 4.1 11.7 1.0 CG1 C:ILE99 4.2 5.9 1.0 CD1 C:LEU54 4.3 12.6 1.0 ND1 C:HIS96 4.3 12.2 1.0 C C:HIS96 4.3 10.9 1.0 C28 C:2V8201 4.5 7.5 1.0 NE2 C:HIS96 4.6 11.9 1.0 CE1 C:HIS96 4.7 12.7 1.0 CG C:LEU54 4.7 11.7 1.0 CA C:ILE99 4.9 7.7 1.0 N C:HIS96 4.9 11.5 1.0 N C:TYR100 4.9 7.3 1.0 O C:HOH321 4.9 24.4 1.0

Chlorine binding site 7 out of 8 in the Tetra-Substituted Imidazoles As A New Class of Inhibitors of the P53- MDM2 Interaction


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Tetra-Substituted Imidazoles As A New Class of Inhibitors of the P53- MDM2 Interaction within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl201 b:11.6 occ:1.00 CL1 D:2V8201 0.0 11.6 1.0 C2 D:2V8201 1.8 10.2 1.0 C9 D:2V8201 2.7 8.8 1.0 C3 D:2V8201 2.8 9.4 1.0 CD1 D:ILE61 3.4 9.5 1.0 CE1 D:PHE91 3.5 6.6 1.0 CD1 D:ILE99 3.7 5.4 1.0 CZ D:PHE91 3.8 6.7 1.0 C7 D:2V8201 4.0 10.1 1.0 C5 D:2V8201 4.1 8.8 1.0 CG1 D:ILE99 4.2 5.6 1.0 CG2 D:ILE99 4.2 4.0 1.0 CE2 D:PHE86 4.4 20.5 1.0 CG1 D:VAL93 4.6 3.3 1.0 C6 D:2V8201 4.6 9.6 1.0 CZ D:PHE86 4.7 19.4 1.0 CD1 D:PHE91 4.8 6.8 1.0 CB D:ILE99 4.9 6.0 1.0 CG1 D:ILE61 4.9 9.1 1.0

Chlorine binding site 8 out of 8 in the Tetra-Substituted Imidazoles As A New Class of Inhibitors of the P53- MDM2 Interaction


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Tetra-Substituted Imidazoles As A New Class of Inhibitors of the P53- MDM2 Interaction within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl201 b:5.4 occ:1.00 CL2 D:2V8201 0.0 5.4 1.0 C23 D:2V8201 1.7 5.4 1.0 C21 D:2V8201 2.7 6.3 1.0 C24 D:2V8201 2.7 6.0 1.0 CD2 D:LEU54 3.6 14.8 1.0 CG2 D:ILE99 3.7 4.0 1.0 CD2 D:HIS96 3.7 6.6 1.0 CB D:ILE99 3.7 6.0 1.0 O D:HIS96 3.8 5.7 1.0 CD1 D:TYR100 3.8 8.9 1.0 CE1 D:TYR100 3.9 7.8 1.0 CG D:HIS96 3.9 6.1 1.0 CA D:HIS96 3.9 6.3 1.0 CD1 D:ILE99 3.9 5.4 1.0 C20 D:2V8201 4.0 6.0 1.0 CB D:HIS96 4.0 6.0 1.0 C26 D:2V8201 4.0 5.8 1.0 C D:HIS96 4.4 6.1 1.0 CG1 D:ILE99 4.4 5.6 1.0 NE2 D:HIS96 4.5 5.6 1.0 CD1 D:LEU54 4.5 13.5 1.0 C28 D:2V8201 4.5 6.5 1.0 ND1 D:HIS96 4.7 5.7 1.0 CG D:LEU54 4.7 13.2 1.0 N D:TYR100 4.9 6.7 1.0 CE1 D:HIS96 5.0 6.1 1.0 CA D:ILE99 5.0 6.2 1.0

A.Vaupel, G.Bold, A.De Pover, T.Stachyra-Valat, J.Hergovich-Lisztwan, J.Kallen, K.Masuya, P.Furet. Tetra-Substituted Imidazoles As A New Class of Inhibitors of the P53-MDM2 Interaction. Bioorg.Med.Chem.Lett. V. 24 2110 2014.
ISSN: ISSN 0960-894X
PubMed: 24704029
DOI: 10.1016/J.BMCL.2014.03.039