Chlorine in PDB 6i3s: Crystal Structure of MDM2 in Complex with Compound 13.

All present enzymatic activity of Crystal Structure of MDM2 in Complex with Compound 13.:
2.3.2.27;

The structure of Crystal Structure of MDM2 in Complex with Compound 13., PDB code: 6i3s was solved by G.Bader, D.Kessler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.55 / 1.77
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	56.064, 56.064, 105.119, 90.00, 90.00, 120.00
R / Rfree (%)	18.8 / 23.9

The structure of Crystal Structure of MDM2 in Complex with Compound 13. also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of MDM2 in Complex with Compound 13. (pdb code 6i3s). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of MDM2 in Complex with Compound 13., PDB code: 6i3s:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of MDM2 in Complex with Compound 13.


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 MDM2 in Complex with Compound 13. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:20.4 occ:1.00 CL1 A:H28201 0.0 20.4 1.0 C2 A:H28201 1.8 18.7 1.0 C33 A:H28201 2.7 15.8 1.0 C3 A:H28201 2.8 17.2 1.0 F34 A:H28201 2.9 17.5 1.0 CE2 A:TYR100 3.6 24.3 1.0 O A:HIS96 3.6 14.3 1.0 CG A:HIS96 3.6 20.1 1.0 CG2 A:ILE99 3.6 14.0 1.0 CB A:HIS96 3.6 19.4 1.0 CD2 A:TYR100 3.7 21.1 1.0 CA A:HIS96 3.7 14.2 1.0 CD2 A:LEU54 3.8 19.2 1.0 CB A:ILE99 3.8 13.9 1.0 CD2 A:HIS96 3.9 15.4 1.0 ND1 A:HIS96 3.9 19.5 1.0 C6 A:H28201 4.0 15.1 1.0 C4 A:H28201 4.0 18.8 1.0 CZ A:TYR100 4.0 18.3 1.0 C A:HIS96 4.1 13.8 1.0 CG A:TYR100 4.4 14.0 1.0 NE2 A:HIS96 4.4 18.3 1.0 CE1 A:HIS96 4.4 25.8 1.0 N A:TYR100 4.5 12.1 1.0 CD1 A:ILE99 4.5 11.5 1.0 C5 A:H28201 4.6 22.3 1.0 OH A:TYR100 4.6 29.7 1.0 CE1 A:TYR100 4.6 19.3 1.0 CD1 A:TYR100 4.8 19.5 1.0 CG1 A:ILE99 4.8 14.1 1.0 O2 A:GOL202 4.8 49.0 1.0 C A:ILE99 4.9 15.5 1.0 CA A:ILE99 4.9 15.0 1.0 CD1 A:LEU54 4.9 23.1 1.0 CG A:LEU54 5.0 20.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of MDM2 in Complex with Compound 13.


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 MDM2 in Complex with Compound 13. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:20.0 occ:1.00 CL9 A:H28201 0.0 20.0 1.0 C28 A:H28201 1.7 15.7 1.0 C30 A:H28201 2.7 14.4 1.0 C27 A:H28201 2.7 14.1 1.0 CZ A:PHE86 3.6 17.3 1.0 CE2 A:PHE86 3.7 17.2 1.0 CB A:LEU57 3.7 14.4 1.0 CD1 A:LEU57 3.8 16.9 1.0 CD1 A:ILE61 3.9 17.5 1.0 C31 A:H28201 4.0 15.2 1.0 C26 A:H28201 4.0 17.9 1.0 CG2 A:ILE99 4.1 14.0 1.0 CD1 A:ILE103 4.3 18.6 1.0 CG A:LEU57 4.3 16.3 1.0 CZ A:PHE91 4.4 14.8 1.0 C32 A:H28201 4.5 15.7 1.0 CG1 A:ILE103 4.6 18.7 1.0 CE1 A:PHE86 4.8 17.6 1.0 C A:LEU57 4.8 16.0 1.0 CE1 A:PHE91 4.9 16.6 1.0 CA A:LEU57 4.9 14.2 1.0 CD1 A:LEU82 4.9 18.6 1.0

A.Gollner, H.Weinstabl, J.E.Fuchs, D.Rudolph, G.Garavel, K.S.Hofbauer, J.Karolyi-Oezguer, G.Gmaschitz, W.Hela, N.Kerres, E.Grondal, P.Werni, J.Ramharter, J.Broeker, D.B.Mcconnell. Targeted Synthesis of Complex Spiro[3H-Indole-3,2'-Pyrrolidin]-2(1H)-Ones By Intramolecular Cyclization of Azomethine Ylides: Highly Potent MDM2-P53 Inhibitors. Chemmedchem V. 14 88 2019.
ISSN: ESSN 1860-7187
PubMed: 30458062
DOI: 10.1002/CMDC.201800617