Chlorine in PDB 5laz: Novel Spiro[3H-Indole-3,2 -Pyrrolidin]-2(1H)-One Inhibitors of the MDM2-P53 Interaction: HDM2 (MDM2) in Complex with Compound Bi-0252

The structure of Novel Spiro[3H-Indole-3,2 -Pyrrolidin]-2(1H)-One Inhibitors of the MDM2-P53 Interaction: HDM2 (MDM2) in Complex with Compound Bi-0252, PDB code: 5laz was solved by D.Kessler, A.Gollner, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.36 / 1.66
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	55.839, 55.839, 105.739, 90.00, 90.00, 120.00
R / Rfree (%)	18.1 / 20.5

The structure of Novel Spiro[3H-Indole-3,2 -Pyrrolidin]-2(1H)-One Inhibitors of the MDM2-P53 Interaction: HDM2 (MDM2) in Complex with Compound Bi-0252 also contains other interesting chemical elements:

Fluorine	(F)	1 atom
Zinc	(Zn)	1 atom

The binding sites of Chlorine atom in the Novel Spiro[3H-Indole-3,2 -Pyrrolidin]-2(1H)-One Inhibitors of the MDM2-P53 Interaction: HDM2 (MDM2) in Complex with Compound Bi-0252 (pdb code 5laz). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Novel Spiro[3H-Indole-3,2 -Pyrrolidin]-2(1H)-One Inhibitors of the MDM2-P53 Interaction: HDM2 (MDM2) in Complex with Compound Bi-0252, PDB code: 5laz:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Novel Spiro[3H-Indole-3,2 -Pyrrolidin]-2(1H)-One Inhibitors of the MDM2-P53 Interaction: HDM2 (MDM2) in Complex with Compound Bi-0252


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Novel Spiro[3H-Indole-3,2 -Pyrrolidin]-2(1H)-One Inhibitors of the MDM2-P53 Interaction: HDM2 (MDM2) in Complex with Compound Bi-0252 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:17.4 occ:1.00 CL2 A:6ST201 0.0 17.4 1.0 C24 A:6ST201 1.8 15.3 1.0 C26 A:6ST201 2.7 14.1 1.0 C23 A:6ST201 2.7 17.3 1.0 F27 A:6ST201 2.9 14.0 1.0 O A:HIS96 3.3 14.0 1.0 CE2 A:TYR100 3.5 23.4 1.0 CD2 A:TYR100 3.6 21.9 1.0 CA A:HIS96 3.6 13.5 1.0 CB A:HIS96 3.6 14.1 1.0 CG A:HIS96 3.7 15.5 1.0 CG2 A:ILE99 3.7 14.1 1.0 CB A:ILE99 3.8 12.2 1.0 CZ A:TYR100 3.8 19.7 1.0 C A:HIS96 3.9 12.2 1.0 CD2 A:LEU54 3.9 18.5 1.0 CG A:TYR100 4.0 15.3 1.0 C20 A:6ST201 4.0 14.5 1.0 C22 A:6ST201 4.0 17.4 1.0 CD2 A:HIS96 4.1 16.2 1.0 ND1 A:HIS96 4.1 15.2 1.0 N A:TYR100 4.1 12.4 1.0 CE1 A:TYR100 4.2 20.1 1.0 CD1 A:TYR100 4.3 18.5 1.0 OH A:TYR100 4.5 31.2 1.0 C21 A:6ST201 4.5 14.5 1.0 C A:ILE99 4.6 14.3 1.0 CE1 A:HIS96 4.6 18.4 1.0 NE2 A:HIS96 4.7 14.3 1.0 CA A:ILE99 4.7 14.4 1.0 CA A:TYR100 4.8 14.0 1.0 CD1 A:ILE99 4.8 13.2 1.0 CB A:TYR100 4.8 15.6 1.0 CG1 A:ILE99 4.9 14.0 1.0 CD1 A:LEU54 4.9 22.1 1.0 N A:HIS96 5.0 13.6 1.0

Chlorine binding site 2 out of 2 in the Novel Spiro[3H-Indole-3,2 -Pyrrolidin]-2(1H)-One Inhibitors of the MDM2-P53 Interaction: HDM2 (MDM2) in Complex with Compound Bi-0252


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Novel Spiro[3H-Indole-3,2 -Pyrrolidin]-2(1H)-One Inhibitors of the MDM2-P53 Interaction: HDM2 (MDM2) in Complex with Compound Bi-0252 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:18.6 occ:1.00 CL3 A:6ST201 0.0 18.6 1.0 C34 A:6ST201 1.7 14.9 1.0 C36 A:6ST201 2.7 13.8 1.0 C33 A:6ST201 2.7 13.7 1.0 CZ A:PHE86 3.6 19.4 1.0 CE2 A:PHE86 3.7 18.6 1.0 CB A:LEU57 3.8 14.9 1.0 CD1 A:ILE61 3.8 14.2 1.0 CD1 A:LEU57 3.9 19.8 1.0 C37 A:6ST201 4.0 13.2 1.0 C32 A:6ST201 4.0 13.0 1.0 CG2 A:ILE99 4.0 14.1 1.0 CD1 A:ILE103 4.3 16.6 1.0 CZ A:PHE91 4.4 14.8 1.0 CG A:LEU57 4.4 16.7 1.0 C38 A:6ST201 4.5 13.7 1.0 CG1 A:ILE103 4.7 18.4 1.0 CE1 A:PHE86 4.8 15.9 1.0 CE2 A:PHE91 4.9 14.9 1.0 C A:LEU57 4.9 13.8 1.0 CD2 A:LEU57 4.9 20.8 1.0 CA A:LEU57 4.9 13.8 1.0

A.Gollner, D.Rudolph, H.Arnhof, M.Bauer, S.M.Blake, G.Boehmelt, X.L.Cockroft, G.Dahmann, P.Ettmayer, T.Gerstberger, J.Karolyi-Oezguer, D.Kessler, C.Kofink, J.Ramharter, J.Rinnenthal, A.Savchenko, R.Schnitzer, H.Weinstabl, U.Weyer-Czernilofsky, T.Wunberg, D.B.Mcconnell. Discovery of Novel Spiro[3H-Indole-3,2'-Pyrrolidin]-2(1H)-One Compounds As Chemically Stable and Orally Active Inhibitors of the MDM2-P53 Interaction. J. Med. Chem. V. 59 10147 2016.
ISSN: ISSN 1520-4804
PubMed: 27775892
DOI: 10.1021/ACS.JMEDCHEM.6B00900