Chlorine in PDB 3tpx: Crystal Structure of Human MDM2 in Complex with A Trifluoromethylated D-Peptide Inhibitor

The structure of Crystal Structure of Human MDM2 in Complex with A Trifluoromethylated D-Peptide Inhibitor, PDB code: 3tpx was solved by X.Wu, M.Pazgier, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	70.532, 211.811, 45.327, 90.00, 90.00, 90.00
R / Rfree (%)	19.8 / 23.1

The structure of Crystal Structure of Human MDM2 in Complex with A Trifluoromethylated D-Peptide Inhibitor also contains other interesting chemical elements:

Fluorine

(F)

9 atoms

The binding sites of Chlorine atom in the Crystal Structure of Human MDM2 in Complex with A Trifluoromethylated D-Peptide Inhibitor (pdb code 3tpx). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystal Structure of Human MDM2 in Complex with A Trifluoromethylated D-Peptide Inhibitor, PDB code: 3tpx:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Crystal Structure of Human MDM2 in Complex with A Trifluoromethylated D-Peptide Inhibitor


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 Human MDM2 in Complex with A Trifluoromethylated D-Peptide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl203 b:80.8 occ:1.00 O C:HOH325 3.1 57.5 1.0 ND1 C:HIS73 3.3 55.9 1.0 OH D:DTY4 3.9 46.5 1.0 N C:GLN72 4.0 46.7 1.0 CE1 C:HIS73 4.1 55.0 1.0 N C:HIS73 4.2 43.0 1.0 CG C:HIS73 4.3 50.1 1.0 NE2 C:GLN71 4.3 75.4 1.0 CA C:GLN71 4.4 51.7 1.0 C C:GLN71 4.4 49.0 1.0 CB C:HIS73 4.5 44.0 1.0 CA C:GLN72 4.9 46.1 1.0 CZ D:DTY4 4.9 47.3 1.0 CE1 D:DTY4 4.9 44.5 1.0 CA C:HIS73 5.0 42.0 1.0

Chlorine binding site 2 out of 5 in the Crystal Structure of Human MDM2 in Complex with A Trifluoromethylated D-Peptide Inhibitor


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 Human MDM2 in Complex with A Trifluoromethylated D-Peptide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl204 b:52.2 occ:1.00 O B:HOH103 2.4 45.6 1.0 N C:LYS98 3.0 24.9 1.0 O C:HOH327 3.0 53.9 1.0 N C:ARG97 3.2 23.9 1.0 C C:GLU95 3.2 29.1 1.0 CA C:GLU95 3.3 31.8 1.0 CB C:GLU95 3.5 33.6 1.0 O B:DAR12 3.5 38.2 1.0 CB C:ARG97 3.5 26.8 1.0 O C:GLU95 3.5 30.3 1.0 N C:HIS96 3.7 26.5 1.0 CA C:ARG97 3.7 25.2 1.0 CB C:LYS98 3.8 29.1 1.0 OXT B:DAR12 3.8 33.5 1.0 C C:ARG97 3.8 25.9 1.0 CA C:LYS98 4.0 26.2 1.0 C C:HIS96 4.1 25.7 1.0 C B:DAR12 4.1 32.3 1.0 CG C:GLU95 4.2 37.8 1.0 CZ C:ARG97 4.4 33.1 1.0 CA C:HIS96 4.5 25.4 1.0 NH2 C:ARG97 4.5 35.6 1.0 NE C:ARG97 4.6 31.1 1.0 CG C:ARG97 4.7 28.1 1.0 NH1 C:ARG97 4.7 31.1 1.0 N C:GLU95 4.8 30.2 1.0 O C:HIS96 5.0 25.8 1.0 CD C:GLU95 5.0 45.6 1.0

Chlorine binding site 3 out of 5 in the Crystal Structure of Human MDM2 in Complex with A Trifluoromethylated D-Peptide Inhibitor


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 Human MDM2 in Complex with A Trifluoromethylated D-Peptide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl201 b:73.2 occ:1.00 OG1 E:THR26 3.8 47.0 1.0 O E:HOH350 3.9 43.1 1.0 N E:THR26 4.3 51.3 1.0 CB E:THR26 4.4 46.7 1.0 O E:HOH305 4.6 39.0 1.0 CA E:GLU25 4.9 57.8 1.0 C E:GLU25 4.9 55.4 1.0

Chlorine binding site 4 out of 5 in the Crystal Structure of Human MDM2 in Complex with A Trifluoromethylated D-Peptide Inhibitor


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 Human MDM2 in Complex with A Trifluoromethylated D-Peptide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl202 b:70.0 occ:1.00 O E:HOH346 2.8 55.2 1.0 ND1 E:HIS73 3.1 47.8 1.0 N E:HIS73 3.1 43.2 1.0 C E:GLN71 3.1 49.9 1.0 N E:GLN72 3.3 47.9 1.0 CB E:HIS73 3.3 41.9 1.0 CA E:GLN71 3.4 53.4 1.0 CB E:GLN71 3.4 53.9 1.0 O E:GLN71 3.6 48.8 1.0 CG E:HIS73 3.6 44.7 1.0 CA E:HIS73 3.7 42.1 1.0 O E:HOH343 4.1 51.4 1.0 C E:GLN72 4.1 42.9 1.0 CE1 E:HIS73 4.2 50.4 1.0 CA E:GLN72 4.3 46.0 1.0 N E:ILE74 4.5 42.8 1.0 C E:HIS73 4.6 42.0 1.0 CG E:GLN71 4.6 58.9 1.0 CL E:CL203 4.7 79.5 1.0 N E:GLN71 4.8 54.7 1.0 CG1 E:ILE74 4.9 47.0 1.0 CD2 E:HIS73 4.9 46.7 1.0

Chlorine binding site 5 out of 5 in the Crystal Structure of Human MDM2 in Complex with A Trifluoromethylated D-Peptide Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Human MDM2 in Complex with A Trifluoromethylated D-Peptide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl203 b:79.5 occ:1.00 O E:HOH352 3.2 56.4 1.0 CE1 E:HIS73 4.3 50.4 1.0 ND1 E:HIS73 4.4 47.8 1.0 O E:HOH343 4.7 51.4 1.0 CL E:CL202 4.7 70.0 1.0 OH F:DTY4 4.9 48.0 1.0

C.Zhan, L.Zhao, X.Wei, X.Wu, X.Chen, W.Yuan, W.Y.Lu, M.Pazgier, W.Lu. An Ultrahigh Affinity D-Peptide Antagonist of MDM2. J.Med.Chem. V. 55 6237 2012.
ISSN: ISSN 0022-2623
PubMed: 22694121
DOI: 10.1021/JM3005465