Chlorine in PDB 4zyc: Discovery of Dihydroisoquinolinone Derivatives As Novel Inhibitors of the P53-MDM2 Interaction with A Distinct Binding Mode: HDM2 (MDM2) Complexed with CPD5

The structure of Discovery of Dihydroisoquinolinone Derivatives As Novel Inhibitors of the P53-MDM2 Interaction with A Distinct Binding Mode: HDM2 (MDM2) Complexed with CPD5, PDB code: 4zyc 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 / 1.95
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	39.020, 49.780, 75.287, 90.00, 92.77, 90.00
R / Rfree (%)	22 / 25.9

The binding sites of Chlorine atom in the Discovery of Dihydroisoquinolinone Derivatives As Novel Inhibitors of the P53-MDM2 Interaction with A Distinct Binding Mode: HDM2 (MDM2) Complexed with CPD5 (pdb code 4zyc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Discovery of Dihydroisoquinolinone Derivatives As Novel Inhibitors of the P53-MDM2 Interaction with A Distinct Binding Mode: HDM2 (MDM2) Complexed with CPD5, PDB code: 4zyc:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Discovery of Dihydroisoquinolinone Derivatives As Novel Inhibitors of the P53-MDM2 Interaction with A Distinct Binding Mode: HDM2 (MDM2) Complexed with CPD5


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Discovery of Dihydroisoquinolinone Derivatives As Novel Inhibitors of the P53-MDM2 Interaction with A Distinct Binding Mode: HDM2 (MDM2) Complexed with CPD5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:37.6 occ:1.00 CL1 A:4SS201 0.0 37.6 1.0 C2 A:4SS201 1.8 29.1 1.0 C10 A:4SS201 2.7 27.9 1.0 C3 A:4SS201 2.7 27.7 1.0 CE2 A:PHE86 3.3 27.6 1.0 CZ A:PHE86 3.5 27.7 1.0 CZ A:PHE91 3.7 21.3 1.0 CG2 A:ILE99 4.0 21.3 1.0 CE1 A:PHE91 4.0 22.9 1.0 C8 A:4SS201 4.0 24.1 1.0 C5 A:4SS201 4.0 25.6 1.0 CD1 A:LEU57 4.1 20.2 1.0 CD1 A:ILE61 4.3 17.5 1.0 CB A:LEU57 4.3 17.7 1.0 C7 A:4SS201 4.5 23.8 1.0 CD2 A:PHE86 4.6 27.4 1.0 CG1 A:ILE99 4.7 21.4 1.0 CG A:LEU57 4.7 19.3 1.0 CE2 A:PHE91 4.8 20.6 1.0 CD1 A:ILE103 4.8 23.9 1.0 CE1 A:PHE86 4.9 25.9 1.0 CB A:ILE99 5.0 21.1 1.0 CD2 A:LEU54 5.0 19.0 1.0

Chlorine binding site 2 out of 3 in the Discovery of Dihydroisoquinolinone Derivatives As Novel Inhibitors of the P53-MDM2 Interaction with A Distinct Binding Mode: HDM2 (MDM2) Complexed with CPD5


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Discovery of Dihydroisoquinolinone Derivatives As Novel Inhibitors of the P53-MDM2 Interaction with A Distinct Binding Mode: HDM2 (MDM2) Complexed with CPD5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:34.2 occ:1.00 CL1 A:4SS202 0.0 34.2 1.0 C2 A:4SS202 1.8 28.0 1.0 C10 A:4SS202 2.7 26.3 1.0 C3 A:4SS202 2.7 27.6 1.0 CE2 C:PHE86 3.5 31.4 1.0 CD1 C:ILE61 3.7 20.6 1.0 CZ C:PHE86 3.7 31.9 1.0 CZ C:PHE91 4.0 25.7 1.0 C8 A:4SS202 4.0 25.4 1.0 CD1 C:LEU57 4.0 24.0 1.0 C5 A:4SS202 4.1 26.2 1.0 CG2 C:ILE99 4.1 22.9 1.0 CB C:LEU57 4.1 21.5 1.0 CE1 C:PHE91 4.2 26.4 1.0 C7 A:4SS202 4.5 25.3 1.0 CG C:LEU57 4.6 22.6 1.0 CD1 C:ILE103 4.7 24.5 1.0 CD2 C:PHE86 4.8 31.5 1.0 CD2 C:LEU57 4.8 23.7 1.0 CE2 C:PHE91 5.0 27.0 1.0 CG1 C:ILE61 5.0 21.5 1.0 CG1 C:ILE99 5.0 22.7 1.0

Chlorine binding site 3 out of 3 in the Discovery of Dihydroisoquinolinone Derivatives As Novel Inhibitors of the P53-MDM2 Interaction with A Distinct Binding Mode: HDM2 (MDM2) Complexed with CPD5


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Discovery of Dihydroisoquinolinone Derivatives As Novel Inhibitors of the P53-MDM2 Interaction with A Distinct Binding Mode: HDM2 (MDM2) Complexed with CPD5 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:37.2 occ:1.00 CL1 B:4SS201 0.0 37.2 1.0 C2 B:4SS201 1.7 29.3 1.0 C10 B:4SS201 2.7 28.2 1.0 C3 B:4SS201 2.7 27.7 1.0 CE2 B:PHE86 3.5 30.7 1.0 CZ B:PHE86 3.7 31.2 1.0 CZ B:PHE91 3.8 23.9 1.0 CE1 B:PHE91 3.9 24.5 1.0 C8 B:4SS201 4.0 24.9 1.0 C5 B:4SS201 4.0 25.2 1.0 CD1 B:ILE61 4.1 20.9 1.0 CG2 B:ILE99 4.2 29.9 1.0 CD1 B:LEU57 4.3 23.4 1.0 CB B:LEU57 4.4 20.8 1.0 C7 B:4SS201 4.5 24.1 1.0 CD1 B:ILE103 4.5 26.1 1.0 CG1 B:ILE99 4.6 29.2 1.0 CD2 B:PHE86 4.8 31.4 1.0 CE2 B:PHE91 4.9 24.9 1.0 CG B:LEU57 4.9 22.4 1.0

F.Gessier, J.Kallen, E.Jacoby, P.Chene, T.Stachyra-Valat, S.Ruetz, S.Jeay, P.Holzer, K.Masuya, P.Furet. Discovery of Dihydroisoquinolinone Derivatives As Novel Inhibitors of the P53-MDM2 Interaction with A Distinct Binding Mode. Bioorg.Med.Chem.Lett. V. 25 3621 2015.
ISSN: ESSN 1464-3405
PubMed: 26141769
DOI: 10.1016/J.BMCL.2015.06.058