Chlorine in PDB 3tj2: Structure of A Novel Submicromolar MDM2 Inhibitor

The structure of Structure of A Novel Submicromolar MDM2 Inhibitor, PDB code: 3tj2 was solved by S.Wolf, Y.Huang, G.M.Popowicz, S.Goda, T.A.Holak, A.Doemling, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.06 / 2.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	32.440, 58.880, 49.510, 90.00, 99.21, 90.00
R / Rfree (%)	22.3 / 30.8

The structure of Structure of A Novel Submicromolar MDM2 Inhibitor also contains other interesting chemical elements:

Potassium

(K)

2 atoms

The binding sites of Chlorine atom in the Structure of A Novel Submicromolar MDM2 Inhibitor (pdb code 3tj2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structure of A Novel Submicromolar MDM2 Inhibitor, PDB code: 3tj2:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Structure of A Novel Submicromolar MDM2 Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of A Novel Submicromolar MDM2 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:28.6 occ:1.00 CLAH A:TJ21 0.0 28.6 1.0 CAW A:TJ21 1.7 25.9 1.0 CAK A:TJ21 2.6 25.5 1.0 CAL A:TJ21 2.7 25.8 1.0 CE2 A:TYR100 3.3 13.2 1.0 CD2 A:LEU54 3.5 13.9 1.0 CD2 A:TYR100 3.6 9.4 1.0 O A:HOH176 3.7 33.9 1.0 ND1 A:HIS96 3.9 21.3 1.0 CAN A:TJ21 3.9 24.6 1.0 CAO A:TJ21 4.0 25.9 1.0 CG A:HIS96 4.0 20.1 1.0 O A:HOH114 4.1 14.7 1.0 CD1 A:LEU54 4.2 15.6 1.0 CB A:HIS96 4.3 18.9 1.0 CG A:LEU54 4.4 15.6 1.0 CE1 A:HIS96 4.4 21.5 1.0 CZ A:TYR100 4.4 14.4 1.0 CAY A:TJ21 4.5 24.5 1.0 O A:HIS96 4.5 17.2 1.0 CD2 A:HIS96 4.6 21.0 1.0 CA A:HIS96 4.6 18.8 1.0 O A:HOH127 4.8 19.0 1.0 OH A:TYR100 4.8 18.3 1.0 O A:HOH126 4.8 14.9 1.0 NE2 A:HIS96 4.8 19.1 1.0 NE2 A:GLN24 4.8 28.1 1.0 CG A:TYR100 4.9 10.2 1.0 C A:HIS96 4.9 17.8 1.0

Chlorine binding site 2 out of 4 in the Structure of A Novel Submicromolar MDM2 Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of A Novel Submicromolar MDM2 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:11.8 occ:1.00 CLAI A:TJ21 0.0 11.8 1.0 CAX A:TJ21 1.7 18.6 1.0 CAQ A:TJ21 2.7 18.3 1.0 CAM A:TJ21 2.7 19.1 1.0 CD1 A:ILE61 3.6 11.7 1.0 CZ A:PHE91 3.7 16.8 1.0 CE2 A:PHE86 3.8 10.7 1.0 CZ A:PHE86 3.9 11.3 1.0 CG2 A:ILE99 3.9 8.5 1.0 CE1 A:PHE91 3.9 16.9 1.0 CBB A:TJ21 4.0 21.4 1.0 CAP A:TJ21 4.0 21.4 1.0 CB A:LEU57 4.2 15.0 1.0 CD1 A:LEU57 4.3 15.6 1.0 CBC A:TJ21 4.5 22.5 1.0 CD1 A:ILE103 4.8 7.8 1.0 CG A:LEU57 4.8 15.8 1.0 CE2 A:PHE91 4.8 16.9 1.0 CG1 A:ILE61 4.9 14.8 1.0 CD2 A:LEU54 5.0 13.9 1.0 CD1 A:ILE99 5.0 13.8 1.0 CD2 A:LEU82 5.0 11.5 1.0

Chlorine binding site 3 out of 4 in the Structure of A Novel Submicromolar MDM2 Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of A Novel Submicromolar MDM2 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1 b:27.6 occ:1.00 CLAH C:TJ21 0.0 27.6 1.0 CAW C:TJ21 1.7 22.0 1.0 CAL C:TJ21 2.7 21.1 1.0 CAK C:TJ21 2.7 21.3 1.0 CE2 C:TYR100 3.5 11.2 1.0 ND1 C:HIS96 3.5 19.0 1.0 CD1 C:LEU54 3.6 10.2 1.0 CG C:HIS96 3.7 17.9 1.0 CD2 C:TYR100 3.9 11.6 1.0 CAN C:TJ21 4.0 20.3 1.0 CB C:HIS96 4.0 17.5 1.0 CAO C:TJ21 4.0 20.4 1.0 CG C:LEU54 4.1 11.9 1.0 CE1 C:HIS96 4.1 17.4 1.0 O C:HOH157 4.2 20.2 1.0 O C:HOH177 4.3 27.1 1.0 CD2 C:HIS96 4.4 17.2 1.0 CAY C:TJ21 4.5 19.6 1.0 CA C:HIS96 4.6 17.3 1.0 NE2 C:HIS96 4.6 16.5 1.0 CZ C:TYR100 4.6 13.8 1.0 CG2 C:ILE19 4.7 34.8 1.0 O C:HIS96 4.7 14.7 1.0 OH C:TYR100 4.9 13.1 1.0

Chlorine binding site 4 out of 4 in the Structure of A Novel Submicromolar MDM2 Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of A Novel Submicromolar MDM2 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1 b:16.0 occ:1.00 CLAI C:TJ21 0.0 16.0 1.0 CAX C:TJ21 1.7 17.8 1.0 CAQ C:TJ21 2.7 17.5 1.0 CAM C:TJ21 2.7 17.1 1.0 CD1 C:ILE61 3.7 9.4 1.0 CE2 C:PHE86 3.9 11.6 1.0 CZ C:PHE91 3.9 12.4 1.0 CG2 C:ILE99 4.0 10.7 1.0 CZ C:PHE86 4.0 11.5 1.0 CBB C:TJ21 4.0 18.1 1.0 CAP C:TJ21 4.0 18.0 1.0 CE1 C:PHE91 4.1 12.7 1.0 CB C:LEU57 4.1 14.2 1.0 CD1 C:LEU57 4.4 16.0 1.0 CBC C:TJ21 4.6 17.5 1.0 CG1 C:ILE99 4.6 11.7 1.0 CG C:LEU57 4.8 14.5 1.0 CD1 C:ILE103 4.8 10.7 1.0 CG1 C:ILE61 5.0 14.5 1.0 C C:LEU57 5.0 13.8 1.0 CB C:ILE99 5.0 11.6 1.0

S.Wolf, Y.Huang, G.M.Popowicz, S.Goda, T.A.Holak, A.Doemling. Ugi Multicomponent Reaction Derived P53-MDM2 Antagonists To Be Published.