Chlorine in PDB 6afl: Dj-1 with Compound 15

All present enzymatic activity of Dj-1 with Compound 15:
3.5.1.124;

The structure of Dj-1 with Compound 15, PDB code: 6afl 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)	19.30 / 1.60
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	75.170, 75.170, 75.320, 90.00, 90.00, 120.00
R / Rfree (%)	12.2 / 17.4

The structure of Dj-1 with Compound 15 also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Chlorine atom in the Dj-1 with Compound 15 (pdb code 6afl). 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 15, PDB code: 6afl:

Chlorine binding site 1 out of 1 in the Dj-1 with Compound 15


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 15 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:33.8 occ:1.00 O A:HOH434 3.2 26.8 1.0 N A:ASN76 3.2 20.8 1.0 O A:HOH383 3.4 24.9 1.0 NH1 A:ARG48 3.4 22.2 1.0 CA A:GLY75 3.6 17.6 1.0 O A:HOH468 3.7 18.3 0.3 N7 A:73H201 3.9 26.5 0.7 C A:GLY75 3.9 21.1 1.0 C13 A:73H201 4.0 27.4 0.7 C8 A:73H201 4.0 28.5 0.7 CB A:ASN76 4.0 24.0 0.7 C6 A:73H201 4.1 26.3 0.7 CB A:ASN76 4.2 20.4 0.3 CA A:ASN76 4.3 21.3 0.7 CA A:ASN76 4.3 20.4 0.3 CZ A:ARG48 4.4 22.8 1.0 NH2 A:ARG48 4.4 22.2 1.0 C1 A:73H201 4.4 26.3 0.7 O11 A:73H201 4.4 23.4 0.7 C5 A:73H201 4.4 27.8 0.7 CG A:ASN76 4.5 20.5 0.3 C9 A:73H201 4.6 27.5 0.7 O12 A:73H201 4.7 24.2 0.7 N A:GLY75 4.7 17.3 1.0 CB A:SER47 4.7 19.8 1.0 ND2 A:ASN76 4.7 22.2 0.3 OG A:SER47 4.9 20.0 1.0 O A:HOH439 4.9 24.9 0.3

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