Chlorine in PDB 6afj: Dj-1 with Compound 13

All present enzymatic activity of Dj-1 with Compound 13:
3.5.1.124;

The structure of Dj-1 with Compound 13, PDB code: 6afj 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)	33.70 / 1.48
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	75.140, 75.140, 75.910, 90.00, 90.00, 120.00
R / Rfree (%)	13.9 / 17.2

The binding sites of Chlorine atom in the Dj-1 with Compound 13 (pdb code 6afj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Dj-1 with Compound 13, PDB code: 6afj:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Dj-1 with Compound 13


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 13 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:19.7 occ:0.60 CL A:CL202 0.0 19.7 0.6 CL A:CL202 1.4 20.1 0.4 O A:HOH381 2.8 23.8 1.0 NH1 A:ARG48 3.1 18.0 1.0 N A:ASN76 3.2 17.6 1.0 CA A:GLY75 3.5 14.7 1.0 C A:GLY75 3.8 16.4 1.0 CB A:SER47 3.8 17.0 1.0 O A:HOH438 3.9 17.9 0.4 CB A:ASN76 4.1 21.5 1.0 OG A:SER47 4.1 17.0 1.0 CZ A:ARG48 4.2 17.2 1.0 CA A:ASN76 4.3 18.9 1.0 O A:HOH438 4.3 24.4 0.6 NH2 A:ARG48 4.5 21.2 1.0 O A:GLY13 4.7 20.3 1.0 N A:GLY75 4.7 13.9 1.0 CA A:73G201 4.7 22.4 1.0 N7 A:73G201 4.8 23.9 1.0 N A:LEU77 4.8 19.2 1.0 C8 A:73G201 4.9 28.2 1.0 CG A:GLU15 5.0 13.6 1.0 O A:GLY75 5.0 16.6 1.0

Chlorine binding site 2 out of 2 in the Dj-1 with Compound 13


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Dj-1 with Compound 13 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:20.1 occ:0.40 CL A:CL202 0.0 20.1 0.4 CL A:CL202 1.4 19.7 0.6 O A:HOH438 3.0 17.9 0.4 O A:HOH438 3.2 24.4 0.6 N A:ASN76 3.4 17.6 1.0 NH1 A:ARG48 3.6 18.0 1.0 CA A:73G201 3.7 22.4 1.0 N7 A:73G201 3.7 23.9 1.0 C6 A:73G201 3.8 24.0 1.0 CB A:ASN76 4.0 21.5 1.0 CA A:GLY75 4.0 14.7 1.0 C8 A:73G201 4.0 28.2 1.0 O A:HOH381 4.1 23.8 1.0 C5 A:73G201 4.1 24.0 1.0 C A:GLY75 4.2 16.4 1.0 C1 A:73G201 4.3 25.9 1.0 NH2 A:ARG48 4.3 21.2 1.0 CA A:ASN76 4.3 18.9 1.0 CZ A:ARG48 4.4 17.2 1.0 C9 A:73G201 4.5 25.7 1.0 O10 A:73G201 4.5 20.3 1.0 O11 A:73G201 4.6 23.1 1.0 C4 A:73G201 4.8 27.7 1.0 N A:GLY75 4.9 13.9 1.0 C2 A:73G201 4.9 26.6 1.0

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