Chlorine in PDB 6afd: Dj-1 with Compound 6

All present enzymatic activity of Dj-1 with Compound 6:
3.5.1.124;

The structure of Dj-1 with Compound 6, PDB code: 6afd 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)	32.60 / 1.48
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	75.390, 75.390, 75.290, 90.00, 90.00, 120.00
R / Rfree (%)	11.9 / 14.3

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

Chlorine binding site 1 out of 1 in the Dj-1 with Compound 6


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 6 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:29.4 occ:0.80 N A:ASN76 3.1 11.0 1.0 O A:HOH457 3.1 25.7 1.0 N7 A:72S201 3.7 13.2 0.8 CA A:GLY75 3.8 11.1 1.0 O A:HOH370 3.8 14.2 1.0 C6 A:72S201 3.8 11.8 0.8 CB A:ASN76 3.8 12.4 1.0 C A:GLY75 3.9 11.4 1.0 NH1 A:ARG48 3.9 14.6 1.0 CG A:ASN76 4.0 15.2 1.0 CA A:ASN76 4.1 11.9 1.0 C8 A:72S201 4.1 13.6 0.8 C5 A:72S201 4.1 14.7 0.8 OD1 A:ASN76 4.2 16.7 1.0 C10 A:72S201 4.3 15.0 0.8 C1 A:72S201 4.4 12.0 0.8 ND2 A:ASN76 4.5 18.5 1.0 O11 A:72S201 4.6 10.6 0.8 C9 A:72S201 4.6 13.5 0.8 NH2 A:ARG48 4.6 15.9 1.0 O12 A:72S201 4.6 10.6 0.8 CZ A:ARG48 4.7 12.6 1.0 N A:GLY75 4.8 10.0 1.0 C4 A:72S201 4.8 12.4 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