Chlorine in PDB 6afe: Dj-1 with Compound 7

All present enzymatic activity of Dj-1 with Compound 7:
3.5.1.124;

The structure of Dj-1 with Compound 7, PDB code: 6afe was solved by J.M.M.Caaveiro, S.Tashiro, K.Tsumoto, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.50
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	75.410, 75.410, 75.210, 90.00, 90.00, 120.00
R / Rfree (%)	11.6 / 14.6

The structure of Dj-1 with Compound 7 also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Chlorine atom in the Dj-1 with Compound 7 (pdb code 6afe). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Dj-1 with Compound 7, PDB code: 6afe:

Chlorine binding site 1 out of 1 in the Dj-1 with Compound 7


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Dj-1 with Compound 7 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:32.0 occ:1.00 N A:ASN76 3.2 13.6 1.0 O A:HOH436 3.3 24.0 1.0 O A:HOH373 3.4 18.0 1.0 NH1 A:ARG48 3.4 19.6 1.0 CA A:GLY75 3.6 13.0 1.0 C A:GLY75 3.9 14.5 1.0 CB A:ASN76 4.1 16.4 1.0 N7 A:72T201 4.1 20.7 0.6 F13 A:72T201 4.1 28.7 0.6 O A:HOH303 4.2 33.7 0.4 CA A:ASN76 4.2 15.0 1.0 C6 A:72T201 4.3 16.2 0.6 C8 A:72T201 4.3 18.0 0.6 CZ A:ARG48 4.4 16.7 1.0 NH2 A:ARG48 4.4 19.7 1.0 CG A:ASN76 4.5 26.3 1.0 C1 A:72T201 4.6 18.0 0.6 CB A:SER47 4.6 14.7 1.0 C5 A:72T201 4.6 20.3 0.6 O12 A:72T201 4.7 16.8 0.6 O11 A:72T201 4.7 15.5 0.6 C9 A:72T201 4.7 23.3 0.6 N A:GLY75 4.7 13.0 1.0 O A:HOH336 4.8 36.2 0.4 OD1 A:ASN76 4.8 26.1 1.0 OG A:SER47 4.9 15.1 1.0 C10 A:72T201 4.9 27.1 0.6

S.Tashiro, J.M.M.Caaveiro, M.Nakakido, A.Tanabe, S.Nagatoishi, Y.Tamura, N.Matsuda, D.Liu, Q.Q.Hoang, K.Tsumoto. Discovery and Optimization of Inhibitors of the Parkinson'S Disease Associated Protein Dj-1. Acs Chem. Biol. V. 13 2783 2018.
ISSN: ESSN 1554-8937
PubMed: 30063823
DOI: 10.1021/ACSCHEMBIO.8B00701