Chlorine in PDB 3lbl: Structure of Human MDM2 Protein in Complex with Mi-63-Analog

The structure of Structure of Human MDM2 Protein in Complex with Mi-63-Analog, PDB code: 3lbl was solved by G.M.Popowicz, A.Czarna, S.Wolf, T.A.Holak, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.60
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	56.940, 97.350, 106.630, 90.00, 90.00, 90.00
R / Rfree (%)	19.1 / 23.6

The structure of Structure of Human MDM2 Protein in Complex with Mi-63-Analog also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Chlorine atom in the Structure of Human MDM2 Protein in Complex with Mi-63-Analog (pdb code 3lbl). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Structure of Human MDM2 Protein in Complex with Mi-63-Analog, PDB code: 3lbl:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Structure of Human MDM2 Protein in Complex with Mi-63-Analog


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Human MDM2 Protein in Complex with Mi-63-Analog within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:19.3 occ:1.00 CL4 A:MI61 0.0 19.3 1.0 C3 A:MI61 1.7 18.6 1.0 C2 A:MI61 2.7 18.8 1.0 C5 A:MI61 2.7 19.3 1.0 CZ A:PHE86 3.5 19.6 1.0 CE2 A:PHE86 3.6 20.1 1.0 CD1 A:ILE61 3.8 13.4 1.0 CB A:LEU57 4.0 12.7 1.0 C1 A:MI61 4.0 20.1 1.0 C6 A:MI61 4.0 20.3 1.0 CD1 A:LEU57 4.2 14.5 1.0 CG2 A:ILE99 4.2 15.2 1.0 CD1 A:ILE103 4.2 13.0 1.0 CZ A:PHE91 4.2 17.6 1.0 C7 A:MI61 4.6 21.5 1.0 CG A:LEU57 4.6 13.6 1.0 CG1 A:ILE103 4.6 12.4 1.0 CE1 A:PHE91 4.7 17.4 1.0 CE1 A:PHE86 4.8 19.4 1.0 CD2 A:LEU57 4.8 15.1 1.0 CD2 A:PHE86 4.9 20.3 1.0 CD1 A:LEU82 4.9 17.4 1.0

Chlorine binding site 2 out of 6 in the Structure of Human MDM2 Protein in Complex with Mi-63-Analog


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Human MDM2 Protein in Complex with Mi-63-Analog within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:25.8 occ:1.00 CL36 A:MI61 0.0 25.8 1.0 C35 A:MI61 1.7 25.9 1.0 C37 A:MI61 2.6 26.7 1.0 C33 A:MI61 2.7 25.1 1.0 F34 A:MI61 2.9 23.1 1.0 O A:HIS96 3.3 18.3 1.0 CA A:HIS96 3.7 19.9 1.0 CG A:HIS96 3.8 22.8 1.0 CB A:HIS96 3.8 20.4 1.0 CG2 A:ILE99 3.8 15.2 1.0 CD1 A:TYR100 3.9 15.9 1.0 C A:HIS96 3.9 19.2 1.0 C38 A:MI61 3.9 26.9 1.0 CB A:ILE99 4.0 15.2 1.0 C32 A:MI61 4.0 25.9 1.0 CD2 A:HIS96 4.1 24.9 1.0 N A:TYR100 4.2 15.1 1.0 ND1 A:HIS96 4.2 25.2 1.0 CB A:TYR100 4.3 15.7 1.0 CD1 A:ILE19 4.4 25.1 1.0 C39 A:MI61 4.4 26.8 1.0 CG A:TYR100 4.5 15.2 1.0 CA A:TYR100 4.5 15.5 1.0 CE A:MET17 4.6 35.4 1.0 CD1 A:LEU54 4.6 17.4 1.0 NE2 A:HIS96 4.6 26.3 1.0 CE1 A:HIS96 4.7 26.3 1.0 CD1 A:ILE99 4.7 15.3 1.0 C A:ILE99 4.8 15.2 1.0 CE1 A:TYR100 4.8 16.1 1.0 CA A:ILE99 4.9 15.2 1.0 CG1 A:ILE99 5.0 15.2 1.0

Chlorine binding site 3 out of 6 in the Structure of Human MDM2 Protein in Complex with Mi-63-Analog


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Human MDM2 Protein in Complex with Mi-63-Analog within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1 b:16.1 occ:1.00 CL4 C:MI61 0.0 16.1 1.0 C3 C:MI61 1.7 15.5 1.0 C2 C:MI61 2.7 15.8 1.0 C5 C:MI61 2.7 16.5 1.0 CZ C:PHE86 3.7 14.4 1.0 CE2 C:PHE86 3.7 15.0 1.0 CD1 C:ILE61 3.8 14.1 1.0 CB C:LEU57 3.9 12.9 1.0 CG2 C:ILE99 4.0 15.9 1.0 C1 C:MI61 4.0 16.6 1.0 C6 C:MI61 4.0 17.8 1.0 CD1 C:LEU57 4.1 14.5 1.0 CZ C:PHE91 4.2 15.4 1.0 CG C:LEU57 4.5 14.2 1.0 CD1 C:ILE103 4.5 14.6 1.0 C7 C:MI61 4.5 18.5 1.0 CE1 C:PHE91 4.5 15.8 1.0 CD2 C:LEU57 4.8 15.7 1.0 CG1 C:ILE103 4.9 14.4 1.0 CE1 C:PHE86 5.0 15.1 1.0 CD2 C:PHE86 5.0 14.8 1.0 CD1 C:LEU82 5.0 18.1 1.0

Chlorine binding site 4 out of 6 in the Structure of Human MDM2 Protein in Complex with Mi-63-Analog


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Human MDM2 Protein in Complex with Mi-63-Analog within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1 b:20.8 occ:1.00 CL36 C:MI61 0.0 20.8 1.0 C35 C:MI61 1.7 20.6 1.0 C37 C:MI61 2.6 21.3 1.0 C33 C:MI61 2.7 20.1 1.0 F34 C:MI61 2.9 19.9 1.0 O C:HIS96 3.5 18.8 1.0 CB C:HIS96 3.6 20.2 1.0 CG C:HIS96 3.6 21.0 1.0 CD1 C:TYR100 3.6 23.1 1.0 CA C:HIS96 3.6 20.1 1.0 CE1 C:TYR100 3.8 24.7 1.0 CG2 C:ILE99 3.8 15.9 1.0 CB C:ILE99 3.9 15.5 1.0 C38 C:MI61 3.9 21.2 1.0 CD2 C:HIS96 4.0 21.5 1.0 CD2 C:LEU54 4.0 15.5 1.0 ND1 C:HIS96 4.0 21.7 1.0 C C:HIS96 4.0 19.2 1.0 C32 C:MI61 4.0 21.1 1.0 C39 C:MI61 4.5 21.3 1.0 N C:TYR100 4.5 15.5 1.0 NE2 C:HIS96 4.5 22.4 1.0 CE1 C:HIS96 4.6 22.2 1.0 CD1 C:ILE99 4.6 17.2 1.0 CG C:TYR100 4.6 20.0 1.0 CG1 C:ILE99 4.9 16.3 1.0 CD1 C:LEU54 4.9 15.2 1.0 N C:HIS96 4.9 20.6 1.0 O C:HOH235 4.9 38.0 1.0 CZ C:TYR100 4.9 25.9 1.0 C C:ILE99 5.0 15.1 1.0 CA C:ILE99 5.0 15.4 1.0

Chlorine binding site 5 out of 6 in the Structure of Human MDM2 Protein in Complex with Mi-63-Analog


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Structure of Human MDM2 Protein in Complex with Mi-63-Analog within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl1 b:19.1 occ:1.00 CL4 E:MI61 0.0 19.1 1.0 C3 E:MI61 1.7 18.8 1.0 C2 E:MI61 2.7 19.0 1.0 C5 E:MI61 2.7 19.1 1.0 CZ E:PHE86 3.6 15.0 1.0 CE2 E:PHE86 3.6 15.2 1.0 CD1 E:LEU57 3.8 15.2 1.0 CB E:LEU57 3.8 15.0 1.0 CD1 E:ILE61 3.9 16.5 1.0 C1 E:MI61 4.0 19.8 1.0 C6 E:MI61 4.0 20.4 1.0 CG2 E:ILE99 4.1 15.4 1.0 CZ E:PHE91 4.2 14.7 1.0 CG E:LEU57 4.3 15.1 1.0 C7 E:MI61 4.5 21.4 1.0 CD1 E:ILE103 4.6 14.1 1.0 CD2 E:LEU57 4.6 16.4 1.0 CE1 E:PHE91 4.7 15.1 1.0 CD1 E:LEU82 4.9 16.3 1.0 CG1 E:ILE103 4.9 13.2 1.0 CE1 E:PHE86 4.9 14.5 1.0 CD2 E:PHE86 5.0 15.5 1.0

Chlorine binding site 6 out of 6 in the Structure of Human MDM2 Protein in Complex with Mi-63-Analog


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Structure of Human MDM2 Protein in Complex with Mi-63-Analog within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl1 b:20.3 occ:1.00 CL36 E:MI61 0.0 20.3 1.0 C35 E:MI61 1.7 22.1 1.0 C37 E:MI61 2.7 23.0 1.0 C33 E:MI61 2.8 22.9 1.0 F34 E:MI61 2.9 22.4 1.0 O E:HIS96 3.6 16.8 1.0 CG E:HIS96 3.6 19.9 1.0 CB E:HIS96 3.6 18.7 1.0 CE2 E:TYR100 3.7 17.2 1.0 CA E:HIS96 3.7 18.4 1.0 CG2 E:ILE99 3.7 15.4 1.0 CZ E:TYR100 3.8 17.8 1.0 CB E:ILE99 3.9 14.6 1.0 CD2 E:TYR100 3.9 16.3 1.0 CD2 E:HIS96 3.9 20.5 1.0 C38 E:MI61 3.9 23.5 1.0 ND1 E:HIS96 4.0 21.6 1.0 C32 E:MI61 4.1 23.9 1.0 C E:HIS96 4.1 17.7 1.0 CD2 E:LEU54 4.2 16.5 1.0 CE1 E:TYR100 4.2 17.2 1.0 CG E:TYR100 4.3 14.8 1.0 OH E:TYR100 4.3 19.8 1.0 CD1 E:TYR100 4.4 15.8 1.0 C39 E:MI61 4.5 23.7 1.0 NE2 E:HIS96 4.5 21.4 1.0 N E:TYR100 4.5 13.9 1.0 CD1 E:ILE99 4.5 14.1 1.0 CE1 E:HIS96 4.5 21.7 1.0 CG1 E:ILE99 4.8 14.7 1.0 C E:ILE99 4.9 13.8 1.0 CA E:ILE99 4.9 14.5 1.0 CD1 E:LEU54 4.9 15.7 1.0 N E:HIS96 5.0 19.0 1.0

G.M.Popowicz, A.Czarna, S.Wolf, K.Wang, W.Wang, A.Domling, T.A.Holak. Structures of Low Molecular Weight Inhibitors Bound to Mdmx and MDM2 Reveal New Approaches For P53-Mdmx/MDM2 Antagonist Drug Discovery Cell Cycle V. 9 1104 2010.
ISSN: ESSN 1551-4005
PubMed: 20237429
DOI: 10.4161/CC.9.6.10956