Chlorine in PDB 4ere: Crystal Structure of MDM2 (17-111) in Complex with Compound 23

The structure of Crystal Structure of MDM2 (17-111) in Complex with Compound 23, PDB code: 4ere was solved by X.Huang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	43.150, 60.240, 68.090, 90.00, 90.00, 90.00
R / Rfree (%)	25 / 27

The binding sites of Chlorine atom in the Crystal Structure of MDM2 (17-111) in Complex with Compound 23 (pdb code 4ere). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of MDM2 (17-111) in Complex with Compound 23, PDB code: 4ere:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of MDM2 (17-111) in Complex with Compound 23


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of MDM2 (17-111) in Complex with Compound 23 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:26.4 occ:1.00 CL1 A:0R2201 0.0 26.4 1.0 C1 A:0R2201 1.8 26.4 1.0 C2 A:0R2201 2.7 26.4 1.0 C4 A:0R2201 2.8 26.7 1.0 CD1 A:ILE61 3.7 20.3 1.0 CG2 A:ILE99 3.9 15.0 1.0 CE2 A:PHE86 3.9 16.8 1.0 CB A:LEU57 4.0 15.3 1.0 C3 A:0R2201 4.1 26.6 1.0 CZ A:PHE86 4.1 17.1 1.0 CZ A:PHE91 4.1 15.8 1.0 C5 A:0R2201 4.1 26.9 1.0 CD1 A:LEU57 4.2 15.7 1.0 CE1 A:PHE91 4.3 16.2 1.0 CD1 A:ILE99 4.5 15.5 1.0 C6 A:0R2201 4.6 27.2 1.0 CG A:LEU57 4.6 15.1 1.0 CG1 A:ILE61 4.8 20.5 1.0 CD1 A:ILE103 4.9 15.9 1.0 CG1 A:ILE99 4.9 14.8 1.0 CD2 A:LEU57 5.0 15.4 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of MDM2 (17-111) in Complex with Compound 23


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of MDM2 (17-111) in Complex with Compound 23 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:22.7 occ:1.00 CL2 A:0R2201 0.0 22.7 1.0 C21 A:0R2201 1.7 23.8 1.0 C20 A:0R2201 2.7 23.9 1.0 C22 A:0R2201 2.7 24.4 1.0 O A:HIS96 3.5 18.3 1.0 CA A:HIS96 3.6 18.1 1.0 CG2 A:ILE99 3.6 15.0 1.0 CB A:ILE99 3.7 15.6 1.0 CB A:HIS96 3.7 17.4 1.0 CD2 A:LEU54 3.8 15.2 1.0 C A:HIS96 3.9 17.9 1.0 C19 A:0R2201 4.0 24.1 1.0 CD2 A:TYR100 4.0 17.4 1.0 C17 A:0R2201 4.0 25.5 1.0 CE2 A:TYR100 4.0 17.3 1.0 CG A:HIS96 4.0 17.6 1.0 CD1 A:ILE99 4.2 15.5 1.0 N A:TYR100 4.2 16.4 1.0 CG A:TYR100 4.3 17.1 1.0 CZ A:TYR100 4.3 17.4 1.0 CD2 A:HIS96 4.4 17.2 1.0 C18 A:0R2201 4.5 24.9 1.0 CG1 A:ILE99 4.5 14.8 1.0 CD1 A:TYR100 4.6 17.0 1.0 CE1 A:TYR100 4.6 17.4 1.0 ND1 A:HIS96 4.7 17.5 1.0 C A:ILE99 4.8 16.4 1.0 N A:HIS96 4.8 18.2 1.0 CA A:ILE99 4.8 15.9 1.0 CA A:TYR100 4.9 16.6 1.0 CD1 A:LEU54 4.9 14.8 1.0 OH A:TYR100 4.9 18.0 1.0 CG A:LEU54 4.9 15.1 1.0 CB A:TYR100 5.0 16.9 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of MDM2 (17-111) in Complex with Compound 23


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of MDM2 (17-111) in Complex with Compound 23 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:31.7 occ:1.00 CL1 B:0R2201 0.0 31.7 1.0 C1 B:0R2201 1.8 31.9 1.0 C4 B:0R2201 2.6 31.8 1.0 C2 B:0R2201 2.9 31.9 1.0 CB B:LEU57 3.7 17.2 1.0 CD1 B:ILE61 3.9 22.9 1.0 C5 B:0R2201 3.9 32.2 1.0 C3 B:0R2201 4.1 32.1 1.0 CD1 B:LEU57 4.2 17.8 1.0 CG2 B:ILE99 4.3 15.8 1.0 CE2 B:PHE86 4.5 19.8 1.0 C6 B:0R2201 4.6 32.3 1.0 CG B:LEU57 4.6 17.3 1.0 CZ B:PHE86 4.6 19.5 1.0 CZ B:PHE91 4.7 18.3 1.0 C B:LEU57 4.7 17.2 1.0 N B:GLY58 4.8 17.8 1.0 CD2 B:LEU54 4.9 19.7 1.0 CE1 B:PHE91 4.9 18.6 1.0 CA B:LEU57 4.9 17.2 1.0 O B:LEU57 4.9 17.3 1.0 CG1 B:ILE61 5.0 22.9 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of MDM2 (17-111) in Complex with Compound 23


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of MDM2 (17-111) in Complex with Compound 23 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:26.0 occ:1.00 CL2 B:0R2201 0.0 26.0 1.0 C21 B:0R2201 1.8 28.1 1.0 C22 B:0R2201 2.6 28.9 1.0 C20 B:0R2201 3.0 28.2 1.0 CB B:HIS96 3.5 16.5 1.0 CG B:HIS96 3.6 16.4 1.0 CA B:HIS96 3.7 16.6 1.0 CD2 B:LEU54 3.7 19.7 1.0 CE1 B:TYR100 3.7 19.1 1.0 O B:HIS96 3.8 15.8 1.0 CD2 B:HIS96 3.8 16.3 1.0 CD1 B:TYR100 3.9 18.5 1.0 C17 B:0R2201 3.9 30.1 1.0 CG2 B:ILE99 4.1 15.8 1.0 CD1 B:LEU54 4.1 20.2 1.0 ND1 B:HIS96 4.2 16.8 1.0 C B:HIS96 4.2 16.1 1.0 C19 B:0R2201 4.2 29.0 1.0 CB B:ILE99 4.2 15.7 1.0 CD1 B:ILE99 4.5 16.0 1.0 NE2 B:HIS96 4.5 16.5 1.0 CG B:LEU54 4.5 19.4 1.0 C18 B:0R2201 4.6 29.4 1.0 CE1 B:HIS96 4.7 16.6 1.0 N B:HIS96 4.9 17.4 1.0 CG1 B:ILE99 5.0 15.9 1.0

Y.Rew, D.Sun, F.Gonzalez-Lopez De Turiso, M.D.Bartberger, H.P.Beck, J.Canon, A.Chen, D.Chow, J.Deignan, B.M.Fox, D.Gustin, X.Huang, M.Jiang, X.Jiao, L.Jin, F.Kayser, D.J.Kopecky, Y.Li, M.C.Lo, A.M.Long, K.Michelsen, J.D.Oliner, T.Osgood, M.Ragains, A.Y.Saiki, S.Schneider, M.Toteva, P.Yakowec, X.Yan, Q.Ye, D.Yu, X.Zhao, J.Zhou, J.C.Medina, S.H.Olson. Structure-Based Design of Novel Inhibitors of the MDM2-P53 Interaction. J.Med.Chem. V. 55 4936 2012.
ISSN: ISSN 0022-2623
PubMed: 22524527
DOI: 10.1021/JM300354J