Chlorine in PDB 6ggn: In Vitro and in Vivo Characterization of A Novel, Highly Potent P53- MDM2 Inhibitor

All present enzymatic activity of In Vitro and in Vivo Characterization of A Novel, Highly Potent P53- MDM2 Inhibitor:
2.3.2.27;

The structure of In Vitro and in Vivo Characterization of A Novel, Highly Potent P53- MDM2 Inhibitor, PDB code: 6ggn was solved by J.Kallen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.54 / 2.00
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	56.080, 56.080, 106.698, 90.00, 90.00, 120.00
R / Rfree (%)	22.1 / 23

The binding sites of Chlorine atom in the In Vitro and in Vivo Characterization of A Novel, Highly Potent P53- MDM2 Inhibitor (pdb code 6ggn). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the In Vitro and in Vivo Characterization of A Novel, Highly Potent P53- MDM2 Inhibitor, PDB code: 6ggn:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the In Vitro and in Vivo Characterization of A Novel, Highly Potent P53- MDM2 Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of In Vitro and in Vivo Characterization of A Novel, Highly Potent P53- MDM2 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:30.5 occ:1.00 CL2 A:EYH201 0.0 30.5 1.0 C24 A:EYH201 1.7 31.1 1.0 C23 A:EYH201 2.7 31.5 1.0 C25 A:EYH201 2.7 30.6 1.0 CG2 A:ILE99 3.6 23.9 1.0 CE2 A:TYR100 3.7 31.8 1.0 O A:HIS96 3.7 29.5 1.0 CB A:ILE99 3.8 23.8 1.0 CG A:HIS96 3.8 32.5 1.0 CA A:HIS96 3.9 31.1 1.0 CD2 A:TYR100 3.9 30.7 1.0 CD1 A:LEU54 3.9 29.6 1.0 CB A:HIS96 4.0 31.9 1.0 C22 A:EYH201 4.0 31.6 1.0 C15 A:EYH201 4.0 30.3 1.0 CD2 A:HIS96 4.1 32.9 1.0 CD1 A:ILE99 4.2 22.8 1.0 ND1 A:HIS96 4.2 32.9 1.0 C A:HIS96 4.3 31.2 1.0 CZ A:TYR100 4.3 32.4 1.0 C21 A:EYH201 4.5 31.1 1.0 CD2 A:LEU54 4.5 30.2 1.0 CG1 A:ILE99 4.6 23.2 1.0 NE2 A:HIS96 4.6 33.6 1.0 CG A:LEU54 4.6 29.0 1.0 CG A:TYR100 4.6 29.2 1.0 CE1 A:HIS96 4.7 33.5 1.0 N A:TYR100 4.7 24.8 1.0 OH A:TYR100 4.7 35.6 1.0 CA A:ILE99 4.9 24.5 1.0 CE1 A:TYR100 5.0 32.1 1.0

Chlorine binding site 2 out of 3 in the In Vitro and in Vivo Characterization of A Novel, Highly Potent P53- MDM2 Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of In Vitro and in Vivo Characterization of A Novel, Highly Potent P53- MDM2 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:27.2 occ:1.00 CL3 A:EYH201 0.0 27.2 1.0 C18 A:EYH201 1.8 27.7 1.0 C19 A:EYH201 2.7 27.8 1.0 C17 A:EYH201 2.7 27.5 1.0 CD1 A:ILE61 3.7 17.9 1.0 CE2 A:PHE86 3.8 21.1 1.0 CG2 A:ILE99 3.8 23.9 1.0 CZ A:PHE86 3.8 21.1 1.0 CB A:LEU57 4.0 21.5 1.0 C20 A:EYH201 4.0 28.7 1.0 C16 A:EYH201 4.1 28.3 1.0 CZ A:PHE91 4.2 19.5 1.0 CE1 A:PHE91 4.4 19.8 1.0 CD1 A:LEU57 4.4 22.4 1.0 C14 A:EYH201 4.6 28.5 1.0 CD1 A:ILE103 4.8 22.1 1.0 C A:LEU57 4.8 20.7 1.0 CG A:LEU57 4.8 22.1 1.0 CD1 A:ILE99 4.8 22.8 1.0 CG1 A:ILE99 5.0 23.2 1.0 O A:LEU57 5.0 19.8 1.0 N A:GLY58 5.0 20.2 1.0

Chlorine binding site 3 out of 3 in the In Vitro and in Vivo Characterization of A Novel, Highly Potent P53- MDM2 Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of In Vitro and in Vivo Characterization of A Novel, Highly Potent P53- MDM2 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:14.3 occ:0.50 O A:HOH324 2.9 32.6 1.0 N A:LEU81 3.2 19.9 1.0 NZ A:LYS64 3.3 19.2 1.0 OD1 A:ASP80 3.4 20.2 1.0 CG A:ASP80 3.6 19.6 1.0 OH A:TYR60 3.7 18.6 1.0 OD2 A:ASP80 3.7 19.0 1.0 CB A:LEU81 3.7 21.4 1.0 CA A:ASP80 3.9 20.2 1.0 C A:ASP80 4.1 20.4 1.0 CA A:LEU81 4.1 20.0 1.0 CB A:ASP80 4.3 19.7 1.0 CE A:LYS64 4.8 19.2 1.0 O A:ASN79 4.9 22.9 1.0

A.Vaupel, P.Holzer, S.Ferretti, V.Guagnano, J.Kallen, R.Mah, K.Masuya, S.Ruetz, C.Rynn, A.Schlapbach, T.Stachyra, S.Stutz, M.Todorov, S.Jeay, P.Furet. In Vitro and in Vivo Characterization of A Novel, Highly Potent P53-MDM2 Inhibitor. Bioorg. Med. Chem. Lett. V. 28 3404 2018.
ISSN: ESSN 1464-3405
PubMed: 30217415
DOI: 10.1016/J.BMCL.2018.08.027