Chlorine in PDB 4wt2: Co-Crystal Structure of MDM2 in Complex with Am-7209

The structure of Co-Crystal Structure of MDM2 in Complex with Am-7209, PDB code: 4wt2 was solved by P.L.Shaffer, X.Huang, P.Yakowec, A.M.Long, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.76 / 1.42
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	45.517, 45.517, 208.624, 90.00, 90.00, 120.00
R / Rfree (%)	17.6 / 19.2

The structure of Co-Crystal Structure of MDM2 in Complex with Am-7209 also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Chlorine atom in the Co-Crystal Structure of MDM2 in Complex with Am-7209 (pdb code 4wt2). 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 in Complex with Am-7209, PDB code: 4wt2:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Co-Crystal Structure of MDM2 in Complex with Am-7209


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 in Complex with Am-7209 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:20.3 occ:1.00 CL2 A:3UD201 0.0 20.3 1.0 C23 A:3UD201 1.7 13.2 1.0 C22 A:3UD201 2.7 13.9 1.0 C24 A:3UD201 2.7 14.8 1.0 F1 A:3UD201 3.0 15.5 1.0 CD1 A:ILE61 3.5 12.8 1.0 CD2 A:LEU57 3.8 14.6 0.5 CB A:LEU57 3.8 13.3 0.5 CG A:LEU57 3.8 14.3 0.5 CB A:LEU57 3.9 13.6 0.5 CG2 A:ILE99 3.9 12.9 1.0 C21 A:3UD201 4.0 12.5 1.0 C25 A:3UD201 4.0 13.4 1.0 CD1 A:LEU54 4.2 12.4 1.0 CD1 A:LEU57 4.3 13.7 0.5 C1 A:3UD201 4.5 12.3 1.0 C A:LEU57 4.5 12.9 1.0 N A:GLY58 4.6 12.6 1.0 CZ A:PHE86 4.7 16.8 1.0 CG A:LEU57 4.7 13.4 0.5 CZ A:PHE91 4.7 15.0 1.0 CE2 A:PHE91 4.8 14.4 1.0 O A:LEU57 4.8 14.0 1.0 CE2 A:PHE86 4.8 17.3 1.0 CD1 A:ILE103 4.8 13.0 1.0 CG1 A:ILE61 4.8 12.9 1.0 CA A:LEU57 4.8 12.9 0.5 CA A:LEU57 4.9 13.0 0.5

Chlorine binding site 2 out of 2 in the Co-Crystal Structure of MDM2 in Complex with Am-7209


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 in Complex with Am-7209 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:12.9 occ:1.00 CL1 A:3UD201 0.0 12.9 1.0 C9 A:3UD201 1.7 11.2 1.0 C10 A:3UD201 2.7 10.9 1.0 C8 A:3UD201 2.7 12.2 1.0 CB A:HIS96 3.5 12.6 1.0 CD1 A:LEU54 3.6 12.4 1.0 CG A:HIS96 3.6 12.6 1.0 O A:HIS96 3.7 12.3 1.0 CA A:HIS96 3.7 12.6 1.0 CD1 A:TYR100 3.7 11.8 1.0 CE1 A:TYR100 3.8 11.7 1.0 CG2 A:ILE99 3.9 12.9 1.0 CD2 A:HIS96 3.9 12.5 1.0 CB A:ILE99 3.9 12.6 1.0 C7 A:3UD201 4.0 12.2 1.0 C4 A:3UD201 4.0 11.1 1.0 C A:HIS96 4.1 12.5 1.0 CG A:LEU54 4.2 12.4 1.0 CD1 A:ILE99 4.2 14.0 1.0 ND1 A:HIS96 4.3 13.2 1.0 C6 A:3UD201 4.5 12.4 1.0 CG2 A:THR16 4.6 14.2 1.0 NE2 A:HIS96 4.7 13.1 1.0 CG1 A:ILE99 4.7 13.5 1.0 N A:TYR100 4.8 11.8 1.0 CE1 A:HIS96 4.9 13.3 1.0 N A:HIS96 5.0 13.7 1.0

Y.Rew, D.Sun, X.Yan, H.P.Beck, J.Canon, C.Ada, J.Duquette, J.Eksterowicz, B.M.Fox, J.Fu, A.Z.Gonzalez, J.B.Houze, X.Huang, B.Jiang, L.Jin, Y.Li, Z.Li, Y.Ling, M.C.Lo, A.M.Long, L.R.Mcgee, J.Mcintosh, J.Oliner, T.Osgood, A.Saiki, P.Shaffer, S.Wortman, P.Yakowec, Q.Ye, D.Yu, J.C.Medina, S.H.Olson. Discovery of Am-7209, A Potent and Selective 4-Amidobenzoic Acid Inhibitor of the MDM2-P53 Interaction. J.Med.Chem. 2014.
ISSN: ISSN 0022-2623
PubMed: 25384157
DOI: 10.1021/JM501550P