Chlorine in PDB 5lav: Novel Spiro[3H-Indole-3,2 -Pyrrolidin]-2(1H)-One Inhibitors of the MDM2-P53 Interaction: HDM2 (MDM2) in Complex with Compound 6B

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 6B, PDB code: 5lav 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)	49.06 / 1.73
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	56.651, 56.651, 104.085, 90.00, 90.00, 120.00
R / Rfree (%)	24.2 / 27.3

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 6B (pdb code 5lav). 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 6B, PDB code: 5lav:
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 6B


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 6B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:35.0 occ:1.00 CL1 A:6SK201 0.0 35.0 1.0 C2 A:6SK201 1.7 27.6 1.0 C7 A:6SK201 2.7 32.5 1.0 C3 A:6SK201 2.7 32.3 1.0 O A:HIS96 3.4 19.2 0.5 O A:HIS96 3.4 19.9 0.5 CG A:HIS96 3.5 28.9 0.5 CA A:HIS96 3.6 22.8 0.5 CA A:HIS96 3.6 23.8 0.5 CE2 A:TYR100 3.7 23.4 1.0 CB A:HIS96 3.7 24.1 0.5 CD2 A:HIS96 3.7 30.0 0.5 CB A:HIS96 3.8 25.5 0.5 CG2 A:ILE99 3.8 18.7 1.0 CB A:ILE99 3.8 17.5 1.0 CD2 A:TYR100 3.9 16.7 1.0 C A:HIS96 3.9 22.0 0.5 C A:HIS96 3.9 22.6 0.5 C6 A:6SK201 4.0 30.4 1.0 C4 A:6SK201 4.0 32.4 1.0 ND1 A:HIS96 4.0 31.6 0.5 CD1 A:ILE99 4.2 20.0 1.0 NE2 A:HIS96 4.2 31.2 0.5 CZ A:TYR100 4.3 23.0 1.0 CD2 A:HIS96 4.3 28.1 0.5 CG A:HIS96 4.3 25.2 0.5 CE1 A:HIS96 4.4 32.0 0.5 CD2 A:LEU54 4.4 22.9 1.0 C5 A:6SK201 4.5 33.6 1.0 CG1 A:ILE99 4.6 16.1 1.0 CG A:TYR100 4.7 13.5 1.0 OH A:TYR100 4.7 27.3 1.0 N A:TYR100 4.8 15.6 1.0 N A:HIS96 4.9 24.4 0.5 N A:HIS96 4.9 23.9 0.5 CA A:ILE99 4.9 17.2 1.0 CE1 A:TYR100 5.0 19.4 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 6B


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 6B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:29.0 occ:1.00 CL2 A:6SK201 0.0 29.0 1.0 C24 A:6SK201 1.7 24.8 1.0 C26 A:6SK201 2.7 26.3 1.0 C23 A:6SK201 2.7 27.9 1.0 CE2 A:PHE86 3.6 19.7 1.0 CZ A:PHE86 3.6 21.6 1.0 CD1 A:ILE61 3.9 14.5 1.0 CG2 A:ILE99 3.9 18.7 1.0 C27 A:6SK201 4.0 29.1 1.0 CZ A:PHE91 4.0 17.5 1.0 C22 A:6SK201 4.0 30.7 1.0 CB A:LEU57 4.1 17.5 1.0 CD1 A:LEU57 4.1 25.0 1.0 CE2 A:PHE91 4.4 16.3 1.0 CG A:LEU57 4.5 18.9 1.0 CD1 A:ILE103 4.5 21.4 1.0 C21 A:6SK201 4.6 28.3 1.0 CD2 A:LEU57 4.8 24.6 1.0 CG1 A:ILE103 4.9 17.2 1.0 CD2 A:PHE86 4.9 21.9 1.0 CE1 A:PHE86 5.0 19.8 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