Chlorine in PDB 6af5: Dj-1 After Backsoaking

All present enzymatic activity of Dj-1 After Backsoaking:
3.5.1.124;

The structure of Dj-1 After Backsoaking, PDB code: 6af5 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)	33.60 / 1.65
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	75.150, 75.150, 75.280, 90.00, 90.00, 120.00
R / Rfree (%)	14.3 / 17.6

The binding sites of Chlorine atom in the Dj-1 After Backsoaking (pdb code 6af5). 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 After Backsoaking, PDB code: 6af5:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Dj-1 After Backsoaking


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Dj-1 After Backsoaking within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:21.7 occ:0.60 CL A:CL202 0.0 21.7 0.6 CL A:CL202 1.6 24.0 0.4 O A:HOH405 2.2 16.1 0.4 N A:ASN76 3.3 13.8 1.0 NH1 A:ARG48 3.3 15.9 1.0 O A:HOH388 3.4 15.0 1.0 CA A:GLY75 3.6 13.4 1.0 C A:GLY75 3.9 14.2 1.0 CZ A:ARG48 4.2 15.5 1.0 O A:HOH456 4.3 37.8 1.0 CB A:ASN76 4.3 18.6 1.0 NH2 A:ARG48 4.3 17.4 1.0 CA A:ASN76 4.4 15.7 1.0 CG A:ASN76 4.4 24.1 1.0 O A:HOH303 4.4 26.1 0.5 CB A:SER47 4.5 12.7 1.0 ND2 A:ASN76 4.6 26.0 1.0 N A:GLY75 4.6 13.3 1.0 O A:HOH348 4.6 28.2 1.0 O A:HOH303 4.7 20.4 0.5 OG A:SER47 4.7 13.1 1.0 OD1 A:ASN76 4.9 25.2 1.0 CG A:GLU15 5.0 13.4 1.0

Chlorine binding site 2 out of 2 in the Dj-1 After Backsoaking


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Dj-1 After Backsoaking within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:24.0 occ:0.40 CL A:CL202 0.0 24.0 0.4 CL A:CL202 1.6 21.7 0.6 O A:HOH405 3.0 16.1 0.4 CG A:ASN76 3.1 24.1 1.0 ND2 A:ASN76 3.1 26.0 1.0 N A:ASN76 3.1 13.8 1.0 O A:HOH456 3.2 37.8 1.0 CB A:ASN76 3.4 18.6 1.0 OD1 A:ASN76 3.6 25.2 1.0 CA A:ASN76 3.8 15.7 1.0 C A:GLY75 4.1 14.2 1.0 O A:HOH418 4.1 27.8 1.0 O A:HOH348 4.1 28.2 1.0 CA A:GLY75 4.2 13.4 1.0 O A:HOH388 4.3 15.0 1.0 O A:HOH303 4.5 26.1 0.5 NH1 A:ARG48 4.7 15.9 1.0 O A:HOH429 4.8 39.0 1.0 O A:HOH303 4.8 20.4 0.5 N A:GLY75 5.0 13.3 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