Chlorine in PDB 6gmx: Pvhl:Elob:Eloc in Complex with 6-Chlorothiochroman-4-One

The structure of Pvhl:Elob:Eloc in Complex with 6-Chlorothiochroman-4-One, PDB code: 6gmx was solved by I.Van Molle, X.Lucas, A.Ciulli, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	94.00 / 2.53
Space group	P 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	94.000, 94.000, 365.490, 90.00, 90.00, 90.00
R / Rfree (%)	18.8 / 36.1

The structure of Pvhl:Elob:Eloc in Complex with 6-Chlorothiochroman-4-One also contains other interesting chemical elements:

Arsenic

(As)

12 atoms

The binding sites of Chlorine atom in the Pvhl:Elob:Eloc in Complex with 6-Chlorothiochroman-4-One (pdb code 6gmx). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Pvhl:Elob:Eloc in Complex with 6-Chlorothiochroman-4-One, PDB code: 6gmx:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Pvhl:Elob:Eloc in Complex with 6-Chlorothiochroman-4-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Pvhl:Elob:Eloc in Complex with 6-Chlorothiochroman-4-One within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:96.5 occ:0.80 CL1 B:F7B201 0.0 96.5 0.8 C09 B:F7B201 1.7 88.8 0.8 C08 B:F7B201 2.7 81.8 0.8 C11 B:F7B201 2.7 84.8 0.8 CB B:PHE109 3.2 36.4 1.0 CG B:PHE109 3.4 36.8 1.0 CD2 B:PHE109 3.6 44.2 1.0 C12 B:F7B201 4.0 82.8 0.8 C07 B:F7B201 4.0 80.0 0.8 OE1 B:GLU64 4.0 70.7 1.0 CA B:ALA106 4.1 38.2 1.0 O B:MET105 4.1 37.8 1.0 CD1 B:PHE109 4.1 46.1 1.0 CG1 B:ILE65 4.2 40.6 1.0 CD1 B:ILE65 4.2 36.7 1.0 CB B:GLU64 4.4 53.1 1.0 C06 B:F7B201 4.5 82.9 0.8 C B:MET105 4.5 38.2 1.0 CD B:GLU64 4.5 65.8 1.0 CE2 B:PHE109 4.5 47.0 1.0 N B:ALA106 4.5 35.9 1.0 CB B:ALA106 4.7 30.4 1.0 CA B:PHE109 4.7 39.4 1.0 O B:ALA106 4.8 40.2 1.0 OE2 B:GLU64 4.9 67.3 1.0 CE1 B:PHE109 4.9 41.8 1.0 C B:ALA106 4.9 40.2 1.0

Chlorine binding site 2 out of 2 in the Pvhl:Elob:Eloc in Complex with 6-Chlorothiochroman-4-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Pvhl:Elob:Eloc in Complex with 6-Chlorothiochroman-4-One within 5.0Å range: probe atom residue distance (Å) B Occ K:Cl201 b:93.0 occ:0.84 CL1 K:F7B201 0.0 93.0 0.8 C09 K:F7B201 1.7 94.0 0.8 C08 K:F7B201 2.7 93.1 0.8 C11 K:F7B201 2.7 91.8 0.8 CB K:PHE109 3.3 45.2 1.0 CG K:GLU64 3.5 51.0 0.5 CG K:PHE109 3.7 44.3 1.0 CD2 K:PHE109 3.9 46.3 1.0 O K:MET105 4.0 39.5 1.0 C07 K:F7B201 4.0 93.1 0.8 C12 K:F7B201 4.0 92.7 0.8 OE2 K:GLU64 4.1 47.9 0.5 OE2 K:GLU64 4.1 46.6 0.6 CD K:GLU64 4.2 47.9 0.5 CA K:ALA106 4.2 38.6 1.0 CG1 K:ILE65 4.3 40.0 1.0 C K:MET105 4.5 45.8 1.0 C06 K:F7B201 4.5 98.7 0.8 CD1 K:ILE65 4.5 36.3 1.0 CD1 K:PHE109 4.6 48.2 1.0 N K:ALA106 4.6 42.0 1.0 CB K:GLU64 4.6 52.8 0.5 CB K:GLU64 4.7 53.0 0.6 CA K:PHE109 4.8 39.7 1.0 CE2 K:PHE109 4.8 47.5 1.0 CD K:GLU64 4.9 48.1 0.6 CB K:ALA106 5.0 30.0 1.0 O K:ALA106 5.0 41.2 1.0

X.Lucas, I.Van Molle, A.Ciulli. Surface Probing By Fragment-Based Screening and Computational Methods Identifies Ligandable Pockets on the Von Hippel-Lindau (Vhl) E3 Ubiquitin Ligase. J. Med. Chem. V. 61 7387 2018.
ISSN: ISSN 1520-4804
PubMed: 30040896
DOI: 10.1021/ACS.JMEDCHEM.8B00842