Chlorine in PDB 4dij: The Central Valine Concept Provides An Entry in A New Class of Non Peptide Inhibitors of the P53-MDM2 Interaction

The structure of The Central Valine Concept Provides An Entry in A New Class of Non Peptide Inhibitors of the P53-MDM2 Interaction, PDB code: 4dij 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 / 1.90
Space group	P 43
Cell size a, b, c (Å), α, β, γ (°)	38.234, 38.234, 175.151, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 22.4

The binding sites of Chlorine atom in the The Central Valine Concept Provides An Entry in A New Class of Non Peptide Inhibitors of the P53-MDM2 Interaction (pdb code 4dij). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the The Central Valine Concept Provides An Entry in A New Class of Non Peptide Inhibitors of the P53-MDM2 Interaction, PDB code: 4dij:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the The Central Valine Concept Provides An Entry in A New Class of Non Peptide 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 The Central Valine Concept Provides An Entry in A New Class of Non Peptide Inhibitors of the P53-MDM2 Interaction within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:14.5 occ:1.00 CL1 A:BLF201 0.0 14.5 1.0 C2 A:BLF201 1.7 12.3 1.0 C3 A:BLF201 2.7 11.8 1.0 C13 A:BLF201 2.7 12.1 1.0 CD1 A:ILE61 3.7 11.9 1.0 CG2 A:ILE99 3.8 10.6 1.0 CE2 A:PHE86 3.8 17.7 1.0 CZ A:PHE86 3.8 16.2 1.0 CZ A:PHE91 3.9 13.0 1.0 C5 A:BLF201 4.0 12.8 1.0 CB A:LEU57 4.0 12.6 1.0 C11 A:BLF201 4.0 12.3 1.0 CD1 A:LEU57 4.1 14.0 1.0 CE1 A:PHE91 4.2 12.1 1.0 CD1 A:LEU54 4.4 13.6 1.0 C10 A:BLF201 4.5 11.7 1.0 CG A:LEU57 4.6 13.5 1.0 CD1 A:ILE99 4.8 13.1 1.0 CG1 A:ILE99 4.8 11.8 1.0 CB A:ILE99 5.0 11.1 1.0

Chlorine binding site 2 out of 4 in the The Central Valine Concept Provides An Entry in A New Class of Non Peptide 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 The Central Valine Concept Provides An Entry in A New Class of Non Peptide Inhibitors of the P53-MDM2 Interaction within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:17.7 occ:1.00 CL2 A:BLF201 0.0 17.7 1.0 C40 A:BLF201 1.8 16.1 1.0 C38 A:BLF201 2.7 15.5 1.0 C41 A:BLF201 2.7 14.9 1.0 CG2 A:ILE99 3.7 10.6 1.0 CD1 A:LEU54 3.7 13.6 1.0 CA A:HIS96 3.7 13.8 1.0 CB A:ILE99 3.7 11.1 1.0 O A:HIS96 3.8 12.3 1.0 CB A:HIS96 3.8 14.3 1.0 CE1 A:TYR100 3.8 13.4 1.0 CG A:HIS96 3.8 15.8 1.0 CD1 A:TYR100 3.9 12.8 1.0 CD1 A:ILE99 4.0 13.1 1.0 C36 A:BLF201 4.0 15.2 1.0 C43 A:BLF201 4.0 15.0 1.0 C A:HIS96 4.2 13.1 1.0 ND1 A:HIS96 4.2 18.5 1.0 CD2 A:HIS96 4.2 17.4 1.0 CG A:LEU54 4.3 14.2 1.0 CG1 A:ILE99 4.5 11.8 1.0 C35 A:BLF201 4.5 14.7 1.0 CE1 A:HIS96 4.8 18.9 1.0 NE2 A:HIS96 4.8 19.0 1.0 N A:HIS96 4.9 14.4 1.0 N A:TYR100 4.9 11.3 1.0 O A:HOH312 4.9 20.4 1.0 CA A:ILE99 5.0 11.1 1.0

Chlorine binding site 3 out of 4 in the The Central Valine Concept Provides An Entry in A New Class of Non Peptide 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 The Central Valine Concept Provides An Entry in A New Class of Non Peptide Inhibitors of the P53-MDM2 Interaction within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:14.7 occ:1.00 CL1 B:BLF201 0.0 14.7 1.0 C2 B:BLF201 1.8 13.3 1.0 C3 B:BLF201 2.7 13.0 1.0 C13 B:BLF201 2.7 11.7 1.0 CD1 B:ILE61 3.7 10.2 1.0 CG2 B:ILE99 3.8 12.3 1.0 CZ B:PHE91 3.9 13.1 1.0 CB B:LEU57 4.0 13.0 1.0 C5 B:BLF201 4.0 14.0 1.0 CE1 B:PHE91 4.1 12.5 1.0 C11 B:BLF201 4.1 13.2 1.0 CD1 B:LEU57 4.1 15.3 1.0 CE2 B:PHE86 4.1 17.6 1.0 CZ B:PHE86 4.2 16.4 1.0 CD1 B:LEU54 4.4 14.9 1.0 C10 B:BLF201 4.5 13.3 1.0 CG B:LEU57 4.6 14.3 1.0 CD1 B:ILE99 4.7 12.4 1.0 CG1 B:ILE99 4.8 12.0 1.0 CB B:ILE99 5.0 11.7 1.0

Chlorine binding site 4 out of 4 in the The Central Valine Concept Provides An Entry in A New Class of Non Peptide 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 The Central Valine Concept Provides An Entry in A New Class of Non Peptide Inhibitors of the P53-MDM2 Interaction within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:18.0 occ:1.00 CL2 B:BLF201 0.0 18.0 1.0 C40 B:BLF201 1.7 17.3 1.0 C41 B:BLF201 2.7 16.8 1.0 C38 B:BLF201 2.7 15.4 1.0 CD1 B:LEU54 3.7 14.9 1.0 O B:HIS96 3.7 14.7 1.0 CA B:HIS96 3.7 15.6 1.0 CG2 B:ILE99 3.7 12.3 1.0 CB B:HIS96 3.7 15.9 1.0 CB B:ILE99 3.8 11.7 1.0 CG B:HIS96 3.8 16.7 1.0 CD1 B:TYR100 3.8 15.5 1.0 CE1 B:TYR100 3.9 16.0 1.0 CD1 B:ILE99 4.0 12.4 1.0 C36 B:BLF201 4.0 15.6 1.0 C43 B:BLF201 4.0 16.7 1.0 C B:HIS96 4.1 15.1 1.0 ND1 B:HIS96 4.2 18.6 1.0 CG B:LEU54 4.2 14.6 1.0 O B:HOH379 4.2 37.9 1.0 CD2 B:HIS96 4.3 17.2 1.0 CG1 B:ILE99 4.5 12.0 1.0 C35 B:BLF201 4.5 14.7 1.0 CE1 B:HIS96 4.8 17.9 1.0 N B:TYR100 4.9 12.3 1.0 NE2 B:HIS96 4.9 18.0 1.0 N B:HIS96 4.9 16.2 1.0 O B:HOH323 4.9 23.7 1.0 CA B:ILE99 5.0 12.1 1.0

P.Furet, P.Chene, A.De Pover, T.S.Valat, J.H.Lisztwan, J.Kallen, K.Masuya. The Central Valine Concept Provides An Entry in A New Class of Non Peptide Inhibitors of the P53-MDM2 Interaction. Bioorg.Med.Chem.Lett. V. 22 3498 2012.
ISSN: ISSN 0960-894X
PubMed: 22507962
DOI: 10.1016/J.BMCL.2012.03.083