Chlorine in PDB 4qo4: Co-Crystal Structure of MDM2 (17-111) with Compound 16, {(3R,5R,6S)-5- (3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(1S)-1-(6-Cyclopropylpyridin- 2-Yl)Propyl]-3-Methyl-2-Oxopiperidin-3-Yl}Acetic Acid

The structure of Co-Crystal Structure of MDM2 (17-111) with Compound 16, {(3R,5R,6S)-5- (3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(1S)-1-(6-Cyclopropylpyridin- 2-Yl)Propyl]-3-Methyl-2-Oxopiperidin-3-Yl}Acetic Acid, PDB code: 4qo4 was solved by X.Huang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.70
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	56.727, 56.727, 102.382, 90.00, 90.00, 120.00
R / Rfree (%)	26.4 / 30.2

The binding sites of Chlorine atom in the Co-Crystal Structure of MDM2 (17-111) with Compound 16, {(3R,5R,6S)-5- (3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(1S)-1-(6-Cyclopropylpyridin- 2-Yl)Propyl]-3-Methyl-2-Oxopiperidin-3-Yl}Acetic Acid (pdb code 4qo4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Co-Crystal Structure of MDM2 (17-111) with Compound 16, {(3R,5R,6S)-5- (3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(1S)-1-(6-Cyclopropylpyridin- 2-Yl)Propyl]-3-Methyl-2-Oxopiperidin-3-Yl}Acetic Acid, PDB code: 4qo4:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Co-Crystal Structure of MDM2 (17-111) with Compound 16, {(3R,5R,6S)-5- (3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(1S)-1-(6-Cyclopropylpyridin- 2-Yl)Propyl]-3-Methyl-2-Oxopiperidin-3-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 (17-111) with Compound 16, {(3R,5R,6S)-5- (3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(1S)-1-(6-Cyclopropylpyridin- 2-Yl)Propyl]-3-Methyl-2-Oxopiperidin-3-Yl}Acetic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:20.8 occ:1.00 CL1 A:35S201 0.0 20.8 1.0 C9 A:35S201 1.7 18.6 1.0 C27 A:35S201 2.6 17.6 1.0 C24 A:35S201 2.7 17.5 1.0 CE2 A:PHE86 3.7 22.9 1.0 CD1 A:ILE61 3.8 21.3 1.0 CG2 A:ILE99 3.8 20.8 1.0 CZ A:PHE86 3.8 22.0 1.0 C28 A:35S201 3.9 18.5 1.0 C25 A:35S201 3.9 19.2 1.0 CD1 A:LEU57 4.1 19.3 1.0 CZ A:PHE91 4.1 22.1 1.0 CB A:LEU57 4.1 15.8 1.0 C6 A:35S201 4.5 18.4 1.0 CE1 A:PHE91 4.5 22.1 1.0 CG A:LEU57 4.6 17.9 1.0 CD1 A:ILE103 4.7 20.9 1.0 CG1 A:ILE61 5.0 22.6 1.0 CD2 A:LEU57 5.0 21.3 1.0 CD2 A:PHE86 5.0 22.6 1.0

Chlorine binding site 2 out of 2 in the Co-Crystal Structure of MDM2 (17-111) with Compound 16, {(3R,5R,6S)-5- (3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(1S)-1-(6-Cyclopropylpyridin- 2-Yl)Propyl]-3-Methyl-2-Oxopiperidin-3-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 (17-111) with Compound 16, {(3R,5R,6S)-5- (3-Chlorophenyl)-6-(4-Chlorophenyl)-1-[(1S)-1-(6-Cyclopropylpyridin- 2-Yl)Propyl]-3-Methyl-2-Oxopiperidin-3-Yl}Acetic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:22.1 occ:1.00 CL2 A:35S201 0.0 22.1 1.0 C21 A:35S201 1.7 22.2 1.0 C22 A:35S201 2.7 22.6 1.0 C20 A:35S201 2.7 22.1 1.0 O A:HIS96 3.5 22.6 1.0 CB A:HIS96 3.6 23.6 1.0 CA A:HIS96 3.6 23.1 1.0 CG2 A:ILE99 3.6 20.8 1.0 CE2 A:TYR100 3.7 21.4 1.0 CB A:ILE99 3.7 21.3 1.0 CG A:HIS96 3.7 24.3 1.0 CD2 A:TYR100 3.8 20.1 1.0 C A:HIS96 4.0 22.9 1.0 C19 A:35S201 4.0 21.3 1.0 C17 A:35S201 4.0 21.9 1.0 CD2 A:HIS96 4.1 24.1 1.0 CZ A:TYR100 4.1 22.0 1.0 ND1 A:HIS96 4.1 23.9 1.0 CD2 A:LEU54 4.2 17.8 1.0 CD1 A:ILE99 4.2 18.5 1.0 CG A:TYR100 4.4 18.3 1.0 N A:TYR100 4.5 18.9 1.0 C18 A:35S201 4.5 22.9 1.0 CG1 A:ILE99 4.5 20.2 1.0 OH A:TYR100 4.6 23.6 1.0 CE1 A:TYR100 4.6 19.4 1.0 NE2 A:HIS96 4.7 24.9 1.0 CE1 A:HIS96 4.7 25.0 1.0 CD1 A:TYR100 4.8 18.9 1.0 CA A:ILE99 4.8 19.7 1.0 N A:HIS96 4.8 24.3 1.0 C A:ILE99 4.8 18.5 1.0

M.Yu, Y.Wang, J.Zhu, M.D.Bartberger, J.Canon, A.Chen, D.Chow, J.Eksterowicz, B.Fox, J.Fu, M.Gribble, X.Huang, Z.Li, J.J.Liu, M.C.Lo, D.Mcminn, J.D.Oliner, T.Osgood, Y.Rew, A.Y.Saiki, P.Shaffer, X.Yan, Q.Ye, D.Yu, X.Zhao, J.Zhou, S.H.Olson, J.C.Medina, D.Sun. Discovery of Potent and Simplified Piperidinone-Based Inhibitors of the MDM2-P53 Interaction. Acs Med Chem Lett V. 5 894 2014.
ISSN: ISSN 1948-5875
PubMed: 25147610
DOI: 10.1021/ML500142B