Chlorine in PDB 5lay: Discovery of New Natural-Product-Inspired Spiro-Oxindole Compounds As Orally Active Inhibitors of the MDM2-P53 Interaction: HDM2 (MDM2) in Complex with Compound 6G

The structure of Discovery of New Natural-Product-Inspired Spiro-Oxindole Compounds As Orally Active Inhibitors of the MDM2-P53 Interaction: HDM2 (MDM2) in Complex with Compound 6G, PDB code: 5lay 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)	87.45 / 2.71
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	71.450, 71.450, 520.977, 90.00, 90.00, 120.00
R / Rfree (%)	25.1 / 29.2

The structure of Discovery of New Natural-Product-Inspired Spiro-Oxindole Compounds As Orally Active Inhibitors of the MDM2-P53 Interaction: HDM2 (MDM2) in Complex with Compound 6G also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Chlorine atom in the Discovery of New Natural-Product-Inspired Spiro-Oxindole Compounds As Orally Active Inhibitors of the MDM2-P53 Interaction: HDM2 (MDM2) in Complex with Compound 6G (pdb code 5lay). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 12 binding sites of Chlorine where determined in the Discovery of New Natural-Product-Inspired Spiro-Oxindole Compounds As Orally Active Inhibitors of the MDM2-P53 Interaction: HDM2 (MDM2) in Complex with Compound 6G, PDB code: 5lay:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 12 in the Discovery of New Natural-Product-Inspired Spiro-Oxindole Compounds As Orally Active Inhibitors of the MDM2-P53 Interaction: HDM2 (MDM2) in Complex with Compound 6G


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Discovery of New Natural-Product-Inspired Spiro-Oxindole Compounds As Orally Active Inhibitors of the MDM2-P53 Interaction: HDM2 (MDM2) in Complex with Compound 6G within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl205 b:8.1 occ:1.00 CL1 A:6SS205 0.0 8.1 1.0 C2 A:6SS205 1.7 7.7 1.0 C37 A:6SS205 2.7 7.8 1.0 C3 A:6SS205 2.7 7.4 1.0 F38 A:6SS205 2.9 7.8 1.0 CG A:HIS96 3.4 13.2 1.0 CB A:HIS96 3.5 12.9 1.0 CA A:HIS96 3.6 11.9 1.0 CD1 A:LEU54 3.7 6.5 1.0 ND1 A:HIS96 3.7 13.6 1.0 CD2 A:HIS96 3.7 13.2 1.0 CG2 A:ILE99 3.8 6.9 1.0 CE1 A:TYR100 3.9 6.5 1.0 O A:HIS96 3.9 11.2 1.0 CB A:ILE99 3.9 6.9 1.0 CD1 A:TYR100 4.0 6.3 1.0 C4 A:6SS205 4.0 7.6 1.0 C6 A:6SS205 4.0 7.6 1.0 CD1 A:ILE99 4.1 6.9 1.0 CE1 A:HIS96 4.2 13.9 1.0 NE2 A:HIS96 4.2 13.7 1.0 C A:HIS96 4.3 11.2 1.0 CG A:LEU54 4.4 6.7 1.0 C5 A:6SS205 4.5 7.9 1.0 CG1 A:ILE99 4.6 6.9 1.0 N A:HIS96 4.8 12.1 1.0

Chlorine binding site 2 out of 12 in the Discovery of New Natural-Product-Inspired Spiro-Oxindole Compounds As Orally Active Inhibitors of the MDM2-P53 Interaction: HDM2 (MDM2) in Complex with Compound 6G


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Discovery of New Natural-Product-Inspired Spiro-Oxindole Compounds As Orally Active Inhibitors of the MDM2-P53 Interaction: HDM2 (MDM2) in Complex with Compound 6G within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl205 b:7.3 occ:1.00 CL2 A:6SS205 0.0 7.3 1.0 C30 A:6SS205 1.7 7.1 1.0 C32 A:6SS205 2.7 7.0 1.0 C29 A:6SS205 2.7 7.1 1.0 CZ A:PHE86 3.6 7.6 1.0 CE2 A:PHE86 3.8 7.7 1.0 CD1 A:ILE61 3.9 3.7 1.0 CG2 A:ILE99 4.0 6.9 1.0 C28 A:6SS205 4.0 7.3 1.0 C33 A:6SS205 4.0 7.1 1.0 CB A:LEU57 4.1 5.6 1.0 CD1 A:LEU57 4.1 5.7 1.0 CZ A:PHE91 4.2 6.7 1.0 CE1 A:PHE91 4.4 6.6 1.0 C27 A:6SS205 4.5 7.2 1.0 CG A:LEU57 4.6 5.8 1.0 CD1 A:LEU82 4.8 5.5 1.0 CD1 A:LEU54 4.8 6.5 1.0 CE1 A:PHE86 4.8 7.8 1.0 CD1 A:ILE103 4.9 6.1 1.0 CD2 A:LEU82 4.9 5.6 1.0 CD1 A:ILE99 5.0 6.9 1.0

Chlorine binding site 3 out of 12 in the Discovery of New Natural-Product-Inspired Spiro-Oxindole Compounds As Orally Active Inhibitors of the MDM2-P53 Interaction: HDM2 (MDM2) in Complex with Compound 6G


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Discovery of New Natural-Product-Inspired Spiro-Oxindole Compounds As Orally Active Inhibitors of the MDM2-P53 Interaction: HDM2 (MDM2) in Complex with Compound 6G within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl202 b:8.9 occ:1.00 CL1 B:6SS202 0.0 8.9 1.0 C2 B:6SS202 1.7 7.7 1.0 C37 B:6SS202 2.7 7.5 1.0 C3 B:6SS202 2.7 7.3 1.0 F38 B:6SS202 2.9 7.6 1.0 CD2 B:HIS96 3.5 10.1 1.0 CD1 B:LEU54 3.7 5.5 1.0 CA B:HIS96 3.7 8.1 1.0 CB B:HIS96 3.7 8.8 1.0 O B:HIS96 3.8 8.1 1.0 CG B:HIS96 3.9 9.7 1.0 CE1 B:TYR100 3.9 5.5 1.0 CG2 B:ILE99 4.0 4.3 1.0 CD1 B:TYR100 4.0 5.3 1.0 C6 B:6SS202 4.0 6.9 1.0 C4 B:6SS202 4.0 7.1 1.0 CB B:ILE99 4.0 4.5 1.0 CD1 B:ILE99 4.1 4.4 1.0 C B:HIS96 4.2 8.3 1.0 CG B:LEU54 4.5 5.3 1.0 C5 B:6SS202 4.5 7.0 1.0 NE2 B:HIS96 4.6 10.2 1.0 CG1 B:ILE99 4.7 4.3 1.0 N B:HIS96 4.9 7.5 1.0

Chlorine binding site 4 out of 12 in the Discovery of New Natural-Product-Inspired Spiro-Oxindole Compounds As Orally Active Inhibitors of the MDM2-P53 Interaction: HDM2 (MDM2) in Complex with Compound 6G


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Discovery of New Natural-Product-Inspired Spiro-Oxindole Compounds As Orally Active Inhibitors of the MDM2-P53 Interaction: HDM2 (MDM2) in Complex with Compound 6G within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl202 b:7.6 occ:1.00 CL2 B:6SS202 0.0 7.6 1.0 C30 B:6SS202 1.7 7.0 1.0 C32 B:6SS202 2.7 6.9 1.0 C29 B:6SS202 2.7 6.7 1.0 CZ B:PHE86 3.5 8.5 1.0 CE2 B:PHE86 3.5 8.2 1.0 CG2 B:ILE99 3.7 4.3 1.0 CD1 B:ILE61 4.0 5.3 1.0 CD1 B:LEU57 4.0 5.1 1.0 C33 B:6SS202 4.0 6.9 1.0 C28 B:6SS202 4.0 6.7 1.0 CB B:LEU57 4.2 5.8 1.0 CZ B:PHE91 4.2 3.5 1.0 CE2 B:PHE91 4.5 3.4 1.0 C27 B:6SS202 4.5 6.7 1.0 CG B:LEU57 4.6 5.5 1.0 CD1 B:ILE103 4.6 6.0 1.0 CE1 B:PHE86 4.8 8.2 1.0 CG1 B:ILE99 4.8 4.3 1.0 CG1 B:ILE103 4.9 6.6 1.0 CD2 B:PHE86 4.9 8.1 1.0 CD2 B:LEU57 4.9 5.3 1.0 CB B:ILE99 4.9 4.5 1.0

Chlorine binding site 5 out of 12 in the Discovery of New Natural-Product-Inspired Spiro-Oxindole Compounds As Orally Active Inhibitors of the MDM2-P53 Interaction: HDM2 (MDM2) in Complex with Compound 6G


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Discovery of New Natural-Product-Inspired Spiro-Oxindole Compounds As Orally Active Inhibitors of the MDM2-P53 Interaction: HDM2 (MDM2) in Complex with Compound 6G within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl202 b:8.7 occ:1.00 CL1 C:6SS202 0.0 8.7 1.0 C2 C:6SS202 1.7 8.2 1.0 C37 C:6SS202 2.7 8.2 1.0 C3 C:6SS202 2.7 8.2 1.0 F38 C:6SS202 2.8 8.0 1.0 ND1 C:HIS96 3.1 9.3 1.0 CD1 C:LEU54 3.7 5.4 1.0 CE1 C:TYR100 3.8 6.7 1.0 O C:HIS96 3.8 6.1 1.0 CG2 C:ILE99 3.8 5.9 1.0 CA C:HIS96 3.9 7.1 1.0 CG C:HIS96 4.0 8.7 1.0 C6 C:6SS202 4.0 7.9 1.0 C4 C:6SS202 4.0 8.1 1.0 CE1 C:HIS96 4.0 9.4 1.0 CD1 C:TYR100 4.0 6.5 1.0 CB C:ILE99 4.0 5.9 1.0 CD1 C:ILE99 4.1 5.9 1.0 CB C:HIS96 4.1 7.8 1.0 C C:HIS96 4.3 6.5 1.0 CG C:LEU54 4.4 5.4 1.0 C5 C:6SS202 4.5 8.1 1.0 CG1 C:ILE99 4.7 5.9 1.0 C3 C:GOL201 4.9 35.0 1.0

Chlorine binding site 6 out of 12 in the Discovery of New Natural-Product-Inspired Spiro-Oxindole Compounds As Orally Active Inhibitors of the MDM2-P53 Interaction: HDM2 (MDM2) in Complex with Compound 6G


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Discovery of New Natural-Product-Inspired Spiro-Oxindole Compounds As Orally Active Inhibitors of the MDM2-P53 Interaction: HDM2 (MDM2) in Complex with Compound 6G within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl202 b:6.5 occ:1.00 CL2 C:6SS202 0.0 6.5 1.0 C30 C:6SS202 1.7 6.6 1.0 C29 C:6SS202 2.7 6.6 1.0 C32 C:6SS202 2.7 6.8 1.0 CZ C:PHE86 3.7 13.9 1.0 CE2 C:PHE86 3.8 14.0 1.0 CD1 C:LEU57 3.9 3.0 1.0 C28 C:6SS202 4.0 6.8 1.0 CB C:LEU57 4.0 2.9 1.0 CZ C:PHE91 4.0 6.9 1.0 C33 C:6SS202 4.0 7.0 1.0 CG2 C:ILE99 4.1 5.9 1.0 CD1 C:ILE61 4.3 3.7 1.0 CE2 C:PHE91 4.3 6.8 1.0 CG C:LEU57 4.4 2.9 1.0 C27 C:6SS202 4.5 7.0 1.0 CD1 C:LEU54 4.7 5.4 1.0 CD2 C:LEU57 4.8 2.8 1.0 CD1 C:ILE103 4.8 5.7 1.0 CE1 C:PHE86 4.9 14.2 1.0

Chlorine binding site 7 out of 12 in the Discovery of New Natural-Product-Inspired Spiro-Oxindole Compounds As Orally Active Inhibitors of the MDM2-P53 Interaction: HDM2 (MDM2) in Complex with Compound 6G


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Discovery of New Natural-Product-Inspired Spiro-Oxindole Compounds As Orally Active Inhibitors of the MDM2-P53 Interaction: HDM2 (MDM2) in Complex with Compound 6G within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl202 b:7.0 occ:1.00 CL1 D:6SS202 0.0 7.0 1.0 C2 D:6SS202 1.7 6.3 1.0 C3 D:6SS202 2.7 6.2 1.0 C37 D:6SS202 2.7 6.0 1.0 F38 D:6SS202 2.9 6.0 1.0 ND1 D:HIS96 3.4 13.8 1.0 CG D:HIS96 3.5 12.8 1.0 CD2 D:LEU54 3.7 3.7 1.0 CB D:HIS96 3.7 11.8 1.0 CA D:HIS96 3.8 11.1 1.0 CE1 D:TYR100 3.9 6.1 1.0 O D:HIS96 3.9 10.7 1.0 CD1 D:TYR100 3.9 6.1 1.0 C4 D:6SS202 4.0 6.1 1.0 CE1 D:HIS96 4.0 13.4 1.0 C6 D:6SS202 4.0 5.6 1.0 CG2 D:ILE99 4.1 7.6 1.0 CD2 D:HIS96 4.1 13.0 1.0 CB D:ILE99 4.2 7.9 1.0 CD1 D:ILE99 4.2 7.7 1.0 C D:HIS96 4.3 10.4 1.0 NE2 D:HIS96 4.4 13.1 1.0 C5 D:6SS202 4.5 5.9 1.0 CD1 D:LEU54 4.7 4.0 1.0 CG D:LEU54 4.8 3.6 1.0 CG1 D:ILE99 4.8 7.8 1.0

Chlorine binding site 8 out of 12 in the Discovery of New Natural-Product-Inspired Spiro-Oxindole Compounds As Orally Active Inhibitors of the MDM2-P53 Interaction: HDM2 (MDM2) in Complex with Compound 6G


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Discovery of New Natural-Product-Inspired Spiro-Oxindole Compounds As Orally Active Inhibitors of the MDM2-P53 Interaction: HDM2 (MDM2) in Complex with Compound 6G within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl202 b:7.2 occ:1.00 CL2 D:6SS202 0.0 7.2 1.0 C30 D:6SS202 1.7 6.1 1.0 C29 D:6SS202 2.7 5.9 1.0 C32 D:6SS202 2.7 5.8 1.0 CE2 D:PHE86 3.6 5.9 1.0 CZ D:PHE86 3.7 5.9 1.0 CG2 D:ILE99 3.7 7.6 1.0 CD1 D:LEU57 3.8 3.3 1.0 C28 D:6SS202 4.0 5.8 1.0 C33 D:6SS202 4.0 5.5 1.0 CD1 D:ILE61 4.0 3.1 1.0 CB D:LEU57 4.1 3.2 1.0 CZ D:PHE91 4.3 5.4 1.0 CG D:LEU57 4.4 3.2 1.0 CE2 D:PHE91 4.5 5.4 1.0 C27 D:6SS202 4.5 5.4 1.0 CD1 D:ILE103 4.7 7.2 1.0 CD2 D:LEU57 4.8 3.0 1.0 CD2 D:PHE86 4.9 6.0 1.0 CB D:ILE99 5.0 7.9 1.0 CG1 D:ILE99 5.0 7.8 1.0 CE1 D:PHE86 5.0 5.8 1.0

Chlorine binding site 9 out of 12 in the Discovery of New Natural-Product-Inspired Spiro-Oxindole Compounds As Orally Active Inhibitors of the MDM2-P53 Interaction: HDM2 (MDM2) in Complex with Compound 6G


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Discovery of New Natural-Product-Inspired Spiro-Oxindole Compounds As Orally Active Inhibitors of the MDM2-P53 Interaction: HDM2 (MDM2) in Complex with Compound 6G within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl203 b:5.5 occ:1.00 CL1 E:6SS203 0.0 5.5 1.0 C2 E:6SS203 1.7 5.2 1.0 C37 E:6SS203 2.7 5.1 1.0 C3 E:6SS203 2.7 5.2 1.0 F38 E:6SS203 2.9 5.0 1.0 ND1 E:HIS96 3.2 9.5 1.0 O E:HIS96 3.7 8.5 1.0 CA E:HIS96 3.8 8.8 1.0 CD1 E:LEU54 3.8 2.0 1.0 CB E:HIS96 3.8 9.2 1.0 CD1 E:TYR100 3.9 7.1 1.0 CG E:HIS96 3.9 9.5 1.0 C4 E:6SS203 4.0 5.0 1.0 C6 E:6SS203 4.0 4.9 1.0 CE1 E:TYR100 4.0 7.2 1.0 CG2 E:ILE99 4.1 6.8 1.0 CB E:ILE99 4.1 6.9 1.0 C E:HIS96 4.2 9.0 1.0 CD1 E:ILE99 4.3 6.6 1.0 CE1 E:HIS96 4.3 9.8 1.0 C5 E:6SS203 4.5 4.9 1.0 CG E:LEU54 4.6 2.0 1.0 CG1 E:ILE19 4.7 14.4 1.0 CG1 E:ILE99 4.8 6.7 1.0 N E:HIS96 5.0 8.1 1.0

Chlorine binding site 10 out of 12 in the Discovery of New Natural-Product-Inspired Spiro-Oxindole Compounds As Orally Active Inhibitors of the MDM2-P53 Interaction: HDM2 (MDM2) in Complex with Compound 6G


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Discovery of New Natural-Product-Inspired Spiro-Oxindole Compounds As Orally Active Inhibitors of the MDM2-P53 Interaction: HDM2 (MDM2) in Complex with Compound 6G within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl203 b:3.8 occ:1.00 CL2 E:6SS203 0.0 3.8 1.0 C30 E:6SS203 1.7 4.0 1.0 C29 E:6SS203 2.7 4.0 1.0 C32 E:6SS203 2.7 4.0 1.0 CZ E:PHE86 3.6 6.1 1.0 CG2 E:ILE99 3.7 6.8 1.0 CE2 E:PHE86 3.8 6.0 1.0 C28 E:6SS203 4.0 4.2 1.0 C33 E:6SS203 4.0 4.2 1.0 CD1 E:ILE61 4.1 4.3 1.0 CB E:LEU57 4.2 2.5 1.0 CD1 E:LEU57 4.3 2.4 1.0 CD1 E:ILE103 4.3 5.7 1.0 CZ E:PHE91 4.3 7.4 1.0 C27 E:6SS203 4.5 4.3 1.0 CE2 E:PHE91 4.6 7.4 1.0 CG1 E:ILE103 4.7 5.9 1.0 CG E:LEU57 4.7 2.4 1.0 CE1 E:PHE86 4.8 6.2 1.0 CD1 E:LEU54 4.9 2.0 1.0 CG1 E:ILE99 4.9 6.7 1.0 CB E:ILE99 4.9 6.9 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