Chlorine in PDB 6afc: Dj-1 with Compound 4

All present enzymatic activity of Dj-1 with Compound 4:
3.5.1.124;

The structure of Dj-1 with Compound 4, PDB code: 6afc 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)	33.80 / 1.45
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	75.430, 75.430, 75.890, 90.00, 90.00, 120.00
R / Rfree (%)	13.3 / 16

The structure of Dj-1 with Compound 4 also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Chlorine atom in the Dj-1 with Compound 4 (pdb code 6afc). 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 4, PDB code: 6afc:

Chlorine binding site 1 out of 1 in the Dj-1 with Compound 4


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 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:31.6 occ:1.00 O A:HOH432 2.9 14.3 0.2 N A:ASN76 3.2 17.2 1.0 O A:HOH381 3.2 21.8 1.0 O A:HOH437 3.3 23.2 0.8 NH1 A:ARG48 3.4 17.3 1.0 O A:HOH437 3.6 23.4 0.2 CA A:GLY75 3.6 15.4 1.0 C A:GLY75 3.9 16.2 1.0 CB A:ASN76 4.1 20.0 1.0 CG A:ASN76 4.1 24.7 1.0 OD1 A:ASN76 4.1 34.1 1.0 CA A:ASN76 4.2 17.5 1.0 CZ A:ARG48 4.3 19.1 1.0 NH2 A:ARG48 4.4 20.3 1.0 CB A:SER47 4.4 17.1 1.0 C8 A:72R201 4.6 24.7 0.8 N7 A:72R201 4.6 24.8 0.8 C6 A:72R201 4.7 24.6 0.8 OG A:SER47 4.7 16.6 1.0 ND2 A:ASN76 4.8 29.6 1.0 C1 A:72R201 4.8 28.9 0.8 N A:GLY75 4.8 15.0 1.0 O12 A:72R201 4.9 22.0 0.8 N A:LEU77 4.9 18.6 1.0 O11 A:72R201 4.9 17.3 0.8 C9 A:72R201 4.9 25.5 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