Chlorine in PDB 6af7: Dj-1 C106S Unbound

All present enzymatic activity of Dj-1 C106S Unbound:
3.5.1.124;

The structure of Dj-1 C106S Unbound, PDB code: 6af7 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)	26.60 / 1.30
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	74.750, 74.750, 75.420, 90.00, 90.00, 120.00
R / Rfree (%)	10 / 12

The binding sites of Chlorine atom in the Dj-1 C106S Unbound (pdb code 6af7). 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 C106S Unbound, PDB code: 6af7:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Dj-1 C106S Unbound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Dj-1 C106S Unbound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:12.2 occ:0.45 CL A:CL202 0.0 12.2 0.5 CL A:CL202 1.6 14.8 0.6 ND2 A:ASN76 2.2 14.8 0.5 CG A:ASN76 3.0 17.4 0.5 O A:HOH534 3.1 13.6 0.3 O A:HOH431 3.2 11.5 1.0 N A:ASN76 3.2 10.3 1.0 CG A:ASN76 3.3 14.1 0.5 O A:HOH477 3.3 15.0 1.0 O A:HOH443 3.4 17.9 1.0 OD1 A:ASN76 3.4 16.7 0.5 CB A:ASN76 3.5 12.4 0.5 ND2 A:ASN76 3.5 11.5 0.5 CB A:ASN76 3.6 12.1 0.5 OD1 A:ASN76 3.9 16.4 0.5 CA A:ASN76 3.9 10.7 0.5 CA A:ASN76 3.9 10.7 0.5 O A:HOH534 4.1 12.0 0.7 C A:GLY75 4.1 10.3 1.0 O A:HOH467 4.2 19.5 1.0 CA A:GLY75 4.2 10.6 1.0 NH1 A:ARG48 5.0 10.3 1.0

Chlorine binding site 2 out of 2 in the Dj-1 C106S Unbound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Dj-1 C106S Unbound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:14.8 occ:0.55 CL A:CL202 0.0 14.8 0.6 CL A:CL202 1.6 12.2 0.5 O A:HOH534 1.8 13.6 0.3 O A:HOH431 3.1 11.5 1.0 O A:HOH534 3.3 12.0 0.7 N A:ASN76 3.4 10.3 1.0 NH1 A:ARG48 3.5 10.3 1.0 CA A:GLY75 3.5 10.6 1.0 O A:HOH477 3.5 15.0 1.0 ND2 A:ASN76 3.8 14.8 0.5 C A:GLY75 3.9 10.3 1.0 CG A:ASN76 4.4 17.4 0.5 NH2 A:ARG48 4.4 11.2 1.0 CZ A:ARG48 4.5 9.6 1.0 CB A:ASN76 4.5 12.4 0.5 CA A:ASN76 4.5 10.7 0.5 N A:GLY75 4.6 9.8 1.0 CA A:ASN76 4.6 10.7 0.5 O A:HOH326 4.6 14.1 1.0 CB A:ASN76 4.6 12.1 0.5 O A:HOH443 4.7 17.9 1.0 CG A:ASN76 4.7 14.1 0.5 OD1 A:ASN76 4.8 16.7 0.5 CG A:GLU15 4.9 8.9 1.0 CB A:SER47 5.0 9.7 1.0 OG A:SER47 5.0 9.8 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