Chlorine in PDB 6aff: Dj-1 with Compound 8

All present enzymatic activity of Dj-1 with Compound 8:
3.5.1.124;

The structure of Dj-1 with Compound 8, PDB code: 6aff 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)	26.60 / 1.60
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	75.080, 75.080, 75.520, 90.00, 90.00, 120.00
R / Rfree (%)	15.1 / 17.7

The binding sites of Chlorine atom in the Dj-1 with Compound 8 (pdb code 6aff). 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 8, PDB code: 6aff:

Chlorine binding site 1 out of 1 in the Dj-1 with Compound 8


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 8 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:26.7 occ:0.80 O A:HOH380 2.9 23.7 1.0 N A:ASN76 3.1 14.8 1.0 O A:HOH375 3.3 15.4 1.0 NH1 A:ARG48 3.4 17.0 1.0 CA A:GLY75 3.6 13.7 1.0 C A:GLY75 3.8 15.1 1.0 CB A:ASN76 4.1 18.8 1.0 ND2 A:ASN76 4.2 29.3 1.0 CG A:ASN76 4.2 23.8 1.0 CA A:ASN76 4.3 16.1 1.0 CZ A:ARG48 4.4 16.6 1.0 CB A:SER47 4.4 12.5 1.0 NH2 A:ARG48 4.4 17.8 1.0 C8 A:72U201 4.5 17.1 0.8 N7 A:72U201 4.6 18.4 0.8 OG A:SER47 4.6 13.4 1.0 N A:GLY75 4.6 12.7 1.0 C6 A:72U201 4.6 19.4 0.8 O12 A:72U201 4.7 17.1 0.8 C1 A:72U201 4.8 20.0 0.8 C9 A:72U201 4.8 19.8 0.8 OD1 A:ASN76 4.8 24.6 1.0 O11 A:72U201 4.9 15.6 0.8

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