Chlorine in PDB 4zyi: Discovery of Nvp-CGM097 - A Highly Potent and Selective MDM2 Inhibitor Undergoing Phase 1 Clinical Trials in P53WT Tumors: HDM2 (MDM2) Complexed with CPD2

The structure of Discovery of Nvp-CGM097 - A Highly Potent and Selective MDM2 Inhibitor Undergoing Phase 1 Clinical Trials in P53WT Tumors: HDM2 (MDM2) Complexed with CPD2, PDB code: 4zyi 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 / 1.67
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	55.748, 55.748, 107.324, 90.00, 90.00, 120.00
R / Rfree (%)	23.9 / 24.7

The binding sites of Chlorine atom in the Discovery of Nvp-CGM097 - A Highly Potent and Selective MDM2 Inhibitor Undergoing Phase 1 Clinical Trials in P53WT Tumors: HDM2 (MDM2) Complexed with CPD2 (pdb code 4zyi). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Discovery of Nvp-CGM097 - A Highly Potent and Selective MDM2 Inhibitor Undergoing Phase 1 Clinical Trials in P53WT Tumors: HDM2 (MDM2) Complexed with CPD2, PDB code: 4zyi:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Discovery of Nvp-CGM097 - A Highly Potent and Selective MDM2 Inhibitor Undergoing Phase 1 Clinical Trials in P53WT Tumors: HDM2 (MDM2) Complexed with CPD2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Discovery of Nvp-CGM097 - A Highly Potent and Selective MDM2 Inhibitor Undergoing Phase 1 Clinical Trials in P53WT Tumors: HDM2 (MDM2) Complexed with CPD2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:21.0 occ:1.00 CL1 A:4TH201 0.0 21.0 1.0 C2 A:4TH201 1.7 18.4 1.0 C7 A:4TH201 2.7 19.1 1.0 C3 A:4TH201 2.7 20.8 1.0 CE2 A:PHE86 3.6 17.8 1.0 CZ A:PHE86 3.8 17.6 1.0 CD1 A:ILE61 3.8 16.0 1.0 CZ A:PHE91 3.9 21.1 1.0 C4 A:4TH201 4.0 21.3 1.0 C6 A:4TH201 4.0 20.8 1.0 CG2 A:ILE99 4.0 20.4 1.0 CE1 A:PHE91 4.1 20.3 1.0 CB A:LEU57 4.2 16.8 1.0 CD1 A:LEU57 4.4 19.7 1.0 CD1 A:ILE103 4.5 17.7 1.0 C5 A:4TH201 4.5 20.9 1.0 CG1 A:ILE99 4.7 21.9 1.0 CD2 A:PHE86 4.9 18.5 1.0 CG A:LEU57 4.9 16.7 1.0 CG1 A:ILE103 4.9 17.7 1.0 CE2 A:PHE91 5.0 20.6 1.0

Chlorine binding site 2 out of 2 in the Discovery of Nvp-CGM097 - A Highly Potent and Selective MDM2 Inhibitor Undergoing Phase 1 Clinical Trials in P53WT Tumors: HDM2 (MDM2) Complexed with CPD2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Discovery of Nvp-CGM097 - A Highly Potent and Selective MDM2 Inhibitor Undergoing Phase 1 Clinical Trials in P53WT Tumors: HDM2 (MDM2) Complexed with CPD2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:13.6 occ:0.50 O A:HOH325 3.0 23.4 1.0 N A:LEU81 3.2 16.0 1.0 NZ A:LYS64 3.5 15.9 1.0 OD1 A:ASP80 3.5 15.4 1.0 CG A:ASP80 3.7 14.5 1.0 CB A:LEU81 3.8 17.6 1.0 OH A:TYR60 3.9 15.6 1.0 CA A:ASP80 3.9 15.3 1.0 OD2 A:ASP80 3.9 15.1 1.0 C A:ASP80 4.0 15.9 1.0 CA A:LEU81 4.2 16.8 1.0 CB A:ASP80 4.4 15.3 1.0 O A:ASN79 4.8 17.8 1.0 CE A:LYS64 4.9 15.2 1.0 O A:HOH311 5.0 41.7 1.0

P.Holzer, K.Masuya, P.Furet, J.Kallen, T.Valat-Stachyra, S.Ferretti, J.Berghausen, M.Bouisset-Leonard, N.Buschmann, C.Pissot-Soldermann, C.Rynn, S.Ruetz, S.Stutz, P.Chene, S.Jeay, F.Gessier. Discovery of A Dihydroisoquinolinone Derivative (Nvp-CGM097): A Highly Potent and Selective MDM2 Inhibitor Undergoing Phase 1 Clinical Trials in P53WT Tumors. J.Med.Chem. V. 58 6348 2015.
ISSN: ISSN 0022-2623
PubMed: 26181851
DOI: 10.1021/ACS.JMEDCHEM.5B00810