Chlorine in PDB 5law: Novel Spiro[3H-Indole-3,2 -Pyrrolidin]-2(1H)-One Inhibitors of the MDM2-P53 Interaction: HDM2 (MDM2) in Complex with Compound 14

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 14, PDB code: 5law 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)	48.68 / 1.64
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	56.219, 56.219, 105.128, 90.00, 90.00, 120.00
R / Rfree (%)	19.3 / 21.6

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 14 (pdb code 5law). 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 14, PDB code: 5law:
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 14


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 14 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:14.1 occ:1.00 CL1 A:6SJ201 0.0 14.1 1.0 C2 A:6SJ201 1.7 11.7 1.0 C3 A:6SJ201 2.7 12.7 1.0 C7 A:6SJ201 2.7 10.4 1.0 CG2 A:ILE99 3.7 11.4 1.0 O A:HIS96 3.7 7.8 1.0 CB A:ILE99 3.7 8.6 1.0 CA A:HIS96 3.7 9.9 1.0 CE2 A:TYR100 3.7 20.9 1.0 CD2 A:HIS96 3.8 13.8 1.0 CB A:HIS96 3.8 14.3 1.0 CD1 A:ILE99 3.9 9.0 1.0 C4 A:6SJ201 4.0 12.2 1.0 CG A:HIS96 4.0 16.3 1.0 C6 A:6SJ201 4.0 9.0 1.0 CD2 A:TYR100 4.1 16.5 1.0 CD2 A:LEU54 4.1 10.0 1.0 C A:HIS96 4.2 9.6 1.0 CZ A:TYR100 4.2 18.5 1.0 CG1 A:ILE99 4.4 8.6 1.0 C5 A:6SJ201 4.5 10.6 1.0 OH A:TYR100 4.6 22.4 1.0 NE2 A:HIS96 4.8 18.1 1.0 CG A:TYR100 4.8 12.1 1.0 N A:TYR100 4.9 8.2 1.0 N A:HIS96 4.9 9.7 1.0 CA A:ILE99 4.9 8.0 1.0 CE1 A:TYR100 5.0 18.2 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 14


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 14 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:13.7 occ:1.00 CL2 A:6SJ201 0.0 13.7 1.0 C28 A:6SJ201 1.7 11.0 1.0 C30 A:6SJ201 2.7 10.4 1.0 C27 A:6SJ201 2.7 10.1 1.0 CZ A:PHE86 3.6 13.2 1.0 CE2 A:PHE86 3.7 12.1 1.0 CB A:LEU57 3.8 12.7 1.0 CD1 A:LEU57 3.9 15.6 1.0 CD1 A:ILE61 3.9 10.6 1.0 CG2 A:ILE99 4.0 11.4 1.0 C31 A:6SJ201 4.0 10.8 1.0 C26 A:6SJ201 4.0 10.0 1.0 CD1 A:ILE103 4.3 12.0 1.0 CZ A:PHE91 4.4 9.9 1.0 CG A:LEU57 4.5 12.5 1.0 C32 A:6SJ201 4.5 8.7 1.0 CE2 A:PHE91 4.7 8.9 1.0 CG1 A:ILE103 4.8 11.2 1.0 CE1 A:PHE86 4.9 13.1 1.0 C A:LEU57 5.0 10.2 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