Chlorine in PDB 4jwr: Co-Crystal Structure of MDM2 with Inhibitor {(2S,5R,6S)-6-(3- Chlorophenyl)-5-(4-Chlorophenyl)-4-[(2S)-1-Hydroxybutan-2-Yl]-3- Oxomorpholin-2-Yl}Acetic Acid

The structure of Co-Crystal Structure of MDM2 with Inhibitor {(2S,5R,6S)-6-(3- Chlorophenyl)-5-(4-Chlorophenyl)-4-[(2S)-1-Hydroxybutan-2-Yl]-3- Oxomorpholin-2-Yl}Acetic Acid, PDB code: 4jwr was solved by P.L.Shaffer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.90 / 2.35
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	56.446, 97.796, 104.194, 90.00, 90.00, 90.00
R / Rfree (%)	23.5 / 26.6

The binding sites of Chlorine atom in the Co-Crystal Structure of MDM2 with Inhibitor {(2S,5R,6S)-6-(3- Chlorophenyl)-5-(4-Chlorophenyl)-4-[(2S)-1-Hydroxybutan-2-Yl]-3- Oxomorpholin-2-Yl}Acetic Acid (pdb code 4jwr). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Co-Crystal Structure of MDM2 with Inhibitor {(2S,5R,6S)-6-(3- Chlorophenyl)-5-(4-Chlorophenyl)-4-[(2S)-1-Hydroxybutan-2-Yl]-3- Oxomorpholin-2-Yl}Acetic Acid, PDB code: 4jwr:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Co-Crystal Structure of MDM2 with Inhibitor {(2S,5R,6S)-6-(3- Chlorophenyl)-5-(4-Chlorophenyl)-4-[(2S)-1-Hydroxybutan-2-Yl]-3- Oxomorpholin-2-Yl}Acetic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Co-Crystal Structure of MDM2 with Inhibitor {(2S,5R,6S)-6-(3- Chlorophenyl)-5-(4-Chlorophenyl)-4-[(2S)-1-Hydroxybutan-2-Yl]-3- Oxomorpholin-2-Yl}Acetic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:44.8 occ:1.00 CL2 A:1MY201 0.0 44.8 1.0 C19 A:1MY201 1.7 44.2 1.0 C18 A:1MY201 2.7 45.1 1.0 C20 A:1MY201 2.7 43.0 1.0 CG2 A:ILE99 3.5 28.5 1.0 CG A:HIS96 3.5 34.0 1.0 CB A:HIS96 3.6 33.6 1.0 CA A:HIS96 3.6 33.6 1.0 CB A:ILE99 3.7 30.4 1.0 O A:HIS96 3.7 32.7 1.0 CD2 A:HIS96 3.8 33.6 1.0 CE1 A:TYR100 3.9 31.4 1.0 CD1 A:LEU54 3.9 27.2 1.0 C17 A:1MY201 4.0 45.7 1.0 C10 A:1MY201 4.0 42.8 1.0 CD1 A:ILE99 4.0 31.3 1.0 ND1 A:HIS96 4.1 34.6 1.0 CD1 A:TYR100 4.1 31.7 1.0 C A:HIS96 4.1 33.6 1.0 NE2 A:HIS96 4.4 33.8 1.0 CG1 A:ILE99 4.5 30.9 1.0 C16 A:1MY201 4.5 44.4 1.0 CZ A:TYR100 4.5 30.5 1.0 CE1 A:HIS96 4.6 34.6 1.0 N A:TYR100 4.8 30.9 1.0 N A:HIS96 4.9 35.1 1.0 CA A:ILE99 4.9 30.9 1.0 CG A:LEU54 4.9 27.6 1.0 CG A:TYR100 4.9 30.9 1.0 OH A:TYR100 5.0 31.7 1.0

Chlorine binding site 2 out of 6 in the Co-Crystal Structure of MDM2 with Inhibitor {(2S,5R,6S)-6-(3- Chlorophenyl)-5-(4-Chlorophenyl)-4-[(2S)-1-Hydroxybutan-2-Yl]-3- Oxomorpholin-2-Yl}Acetic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Co-Crystal Structure of MDM2 with Inhibitor {(2S,5R,6S)-6-(3- Chlorophenyl)-5-(4-Chlorophenyl)-4-[(2S)-1-Hydroxybutan-2-Yl]-3- Oxomorpholin-2-Yl}Acetic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:35.4 occ:1.00 CL1 A:1MY201 0.0 35.4 1.0 C13 A:1MY201 1.7 35.7 1.0 C12 A:1MY201 2.7 37.6 1.0 C14 A:1MY201 2.7 35.5 1.0 CG2 A:ILE99 3.8 28.5 1.0 CB A:LEU57 3.9 24.9 1.0 CD1 A:ILE61 3.9 26.7 1.0 CZ A:PHE86 3.9 27.8 1.0 CE2 A:PHE86 4.0 28.2 1.0 C11 A:1MY201 4.0 38.3 1.0 C15 A:1MY201 4.0 36.6 1.0 CD1 A:LEU57 4.1 26.0 1.0 CD1 A:ILE103 4.4 27.4 1.0 CZ A:PHE91 4.5 29.3 1.0 C9 A:1MY201 4.5 38.4 1.0 CG A:LEU57 4.5 25.2 1.0 CE1 A:PHE91 4.6 30.0 1.0 CD1 A:LEU54 4.6 27.2 1.0 C A:LEU57 4.9 25.0 1.0

Chlorine binding site 3 out of 6 in the Co-Crystal Structure of MDM2 with Inhibitor {(2S,5R,6S)-6-(3- Chlorophenyl)-5-(4-Chlorophenyl)-4-[(2S)-1-Hydroxybutan-2-Yl]-3- Oxomorpholin-2-Yl}Acetic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Co-Crystal Structure of MDM2 with Inhibitor {(2S,5R,6S)-6-(3- Chlorophenyl)-5-(4-Chlorophenyl)-4-[(2S)-1-Hydroxybutan-2-Yl]-3- Oxomorpholin-2-Yl}Acetic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:41.8 occ:1.00 CL2 B:1MY201 0.0 41.8 1.0 C19 B:1MY201 1.7 40.4 1.0 C20 B:1MY201 2.7 42.6 1.0 C18 B:1MY201 2.7 39.4 1.0 CG B:HIS96 3.5 34.5 1.0 CB B:HIS96 3.6 33.9 1.0 CG2 B:ILE99 3.6 29.2 1.0 CA B:HIS96 3.7 33.6 1.0 CD2 B:HIS96 3.8 34.1 1.0 CB B:ILE99 3.8 30.6 1.0 O B:HIS96 3.8 32.4 1.0 CD1 B:LEU54 3.9 28.9 1.0 CE1 B:TYR100 3.9 31.9 1.0 C10 B:1MY201 4.0 43.0 1.0 C17 B:1MY201 4.0 40.7 1.0 ND1 B:HIS96 4.0 35.4 1.0 CD1 B:ILE99 4.1 32.0 1.0 CD1 B:TYR100 4.2 31.7 1.0 C B:HIS96 4.2 33.3 1.0 NE2 B:HIS96 4.4 34.5 1.0 C16 B:1MY201 4.5 42.8 1.0 CE1 B:HIS96 4.5 35.4 1.0 CZ B:TYR100 4.5 31.2 1.0 CG1 B:ILE99 4.6 31.2 1.0 CG B:LEU54 4.8 29.5 1.0 N B:TYR100 4.9 30.2 1.0 N B:HIS96 4.9 34.9 1.0 OH B:TYR100 4.9 32.7 1.0 CG B:TYR100 5.0 30.7 1.0 CA B:ILE99 5.0 30.6 1.0

Chlorine binding site 4 out of 6 in the Co-Crystal Structure of MDM2 with Inhibitor {(2S,5R,6S)-6-(3- Chlorophenyl)-5-(4-Chlorophenyl)-4-[(2S)-1-Hydroxybutan-2-Yl]-3- Oxomorpholin-2-Yl}Acetic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Co-Crystal Structure of MDM2 with Inhibitor {(2S,5R,6S)-6-(3- Chlorophenyl)-5-(4-Chlorophenyl)-4-[(2S)-1-Hydroxybutan-2-Yl]-3- Oxomorpholin-2-Yl}Acetic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:41.2 occ:1.00 CL1 B:1MY201 0.0 41.2 1.0 C13 B:1MY201 1.7 41.9 1.0 C12 B:1MY201 2.7 42.4 1.0 C14 B:1MY201 2.7 42.4 1.0 CG2 B:ILE99 3.7 29.2 1.0 CZ B:PHE86 3.9 28.2 1.0 CE2 B:PHE86 3.9 28.5 1.0 CD1 B:ILE61 3.9 28.5 1.0 CB B:LEU57 4.0 26.9 1.0 C11 B:1MY201 4.0 44.0 1.0 C15 B:1MY201 4.0 43.8 1.0 CD1 B:LEU57 4.2 27.5 1.0 CZ B:PHE91 4.3 30.0 1.0 CE1 B:PHE91 4.4 30.7 1.0 CD1 B:ILE103 4.4 28.1 1.0 C9 B:1MY201 4.5 44.6 1.0 CG B:LEU57 4.6 27.0 1.0 CD1 B:LEU54 4.7 28.9 1.0 CB B:ILE99 4.9 30.6 1.0 CG1 B:ILE99 5.0 31.2 1.0

Chlorine binding site 5 out of 6 in the Co-Crystal Structure of MDM2 with Inhibitor {(2S,5R,6S)-6-(3- Chlorophenyl)-5-(4-Chlorophenyl)-4-[(2S)-1-Hydroxybutan-2-Yl]-3- Oxomorpholin-2-Yl}Acetic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Co-Crystal Structure of MDM2 with Inhibitor {(2S,5R,6S)-6-(3- Chlorophenyl)-5-(4-Chlorophenyl)-4-[(2S)-1-Hydroxybutan-2-Yl]-3- Oxomorpholin-2-Yl}Acetic Acid within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl201 b:48.5 occ:1.00 CL2 C:1MY201 0.0 48.5 1.0 C19 C:1MY201 1.7 48.7 1.0 C18 C:1MY201 2.7 50.0 1.0 C20 C:1MY201 2.7 46.4 1.0 CG2 C:ILE99 3.5 29.4 1.0 CG C:HIS96 3.6 36.0 1.0 CB C:HIS96 3.6 35.2 1.0 CA C:HIS96 3.6 35.1 1.0 CB C:ILE99 3.7 31.4 1.0 O C:HIS96 3.7 33.4 1.0 CD2 C:HIS96 3.8 35.9 1.0 CE1 C:TYR100 3.9 31.8 1.0 CD1 C:LEU54 3.9 28.2 1.0 C17 C:1MY201 4.0 49.9 1.0 C10 C:1MY201 4.0 46.4 1.0 CD1 C:ILE99 4.1 33.1 1.0 CD1 C:TYR100 4.1 31.9 1.0 ND1 C:HIS96 4.1 36.9 1.0 C C:HIS96 4.1 34.7 1.0 NE2 C:HIS96 4.4 36.6 1.0 CG1 C:ILE99 4.5 32.3 1.0 CZ C:TYR100 4.5 30.9 1.0 C16 C:1MY201 4.5 48.0 1.0 CE1 C:HIS96 4.6 37.4 1.0 N C:TYR100 4.8 31.4 1.0 N C:HIS96 4.9 37.0 1.0 CG C:LEU54 4.9 28.9 1.0 CA C:ILE99 4.9 31.9 1.0 CG C:TYR100 4.9 31.0 1.0 OH C:TYR100 4.9 32.3 1.0

Chlorine binding site 6 out of 6 in the Co-Crystal Structure of MDM2 with Inhibitor {(2S,5R,6S)-6-(3- Chlorophenyl)-5-(4-Chlorophenyl)-4-[(2S)-1-Hydroxybutan-2-Yl]-3- Oxomorpholin-2-Yl}Acetic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Co-Crystal Structure of MDM2 with Inhibitor {(2S,5R,6S)-6-(3- Chlorophenyl)-5-(4-Chlorophenyl)-4-[(2S)-1-Hydroxybutan-2-Yl]-3- Oxomorpholin-2-Yl}Acetic Acid within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl201 b:43.9 occ:1.00 CL1 C:1MY201 0.0 43.9 1.0 C13 C:1MY201 1.7 41.7 1.0 C12 C:1MY201 2.7 42.9 1.0 C14 C:1MY201 2.7 40.0 1.0 CG2 C:ILE99 3.8 29.4 1.0 CD1 C:ILE61 3.9 27.7 1.0 CZ C:PHE86 3.9 28.4 1.0 CB C:LEU57 3.9 25.6 1.0 CE2 C:PHE86 4.0 28.8 1.0 C11 C:1MY201 4.0 43.3 1.0 C15 C:1MY201 4.0 40.0 1.0 CD1 C:LEU57 4.2 26.6 1.0 CZ C:PHE91 4.4 30.5 1.0 C9 C:1MY201 4.5 42.4 1.0 CD1 C:ILE103 4.5 27.8 1.0 CE1 C:PHE91 4.5 31.5 1.0 CG C:LEU57 4.6 25.8 1.0 CD1 C:LEU54 4.7 28.2 1.0 C C:LEU57 5.0 26.1 1.0

F.Gonzalez-Lopez De Turiso, D.Sun, Y.Rew, M.D.Bartberger, H.P.Beck, J.Canon, A.Chen, D.Chow, T.L.Correll, X.Huang, L.D.Julian, F.Kayser, M.C.Lo, A.M.Long, D.Mcminn, J.D.Oliner, T.Osgood, J.P.Powers, A.Y.Saiki, S.Schneider, P.Shaffer, S.H.Xiao, P.Yakowec, X.Yan, Q.Ye, D.Yu, X.Zhao, J.Zhou, J.C.Medina, S.H.Olson. Rational Design and Binding Mode Duality of MDM2-P53 Inhibitors. J.Med.Chem. V. 56 4053 2013.
ISSN: ISSN 0022-2623
PubMed: 23597064
DOI: 10.1021/JM400293Z