Chlorine in PDB 3r3y: Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - HIS280ASN/Fluoroacetate

All present enzymatic activity of Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - HIS280ASN/Fluoroacetate:
3.8.1.3;

The structure of Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - HIS280ASN/Fluoroacetate, PDB code: 3r3y was solved by P.W.Y.Chan, A.F.Yakunin, E.A.Edwards, E.F.Pai, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.38 / 1.15
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	41.760, 79.330, 85.010, 90.00, 103.20, 90.00
R / Rfree (%)	15.1 / 18.7

The structure of Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - HIS280ASN/Fluoroacetate also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - HIS280ASN/Fluoroacetate (pdb code 3r3y). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - HIS280ASN/Fluoroacetate, PDB code: 3r3y:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - HIS280ASN/Fluoroacetate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - HIS280ASN/Fluoroacetate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl306 b:16.0 occ:1.00 NE2 A:GLN289 3.3 15.1 1.0 N A:GLN289 3.3 13.2 1.0 N A:ASP288 3.4 13.9 1.0 C A:ALA286 3.4 10.1 1.0 CA A:ALA286 3.5 11.2 1.0 N A:PRO287 3.7 12.2 1.0 CB A:ASP288 3.7 17.7 1.0 CG A:GLN289 3.8 11.4 1.0 O A:ALA286 3.8 11.7 1.0 CA A:ASP288 3.9 16.1 1.0 CB A:ALA286 3.9 11.3 1.0 CB A:GLN289 3.9 11.5 1.0 CD A:PRO287 4.0 14.0 1.0 CD A:GLN289 4.0 12.8 1.0 C A:ASP288 4.1 12.8 1.0 CA A:GLN289 4.2 11.3 1.0 C A:PRO287 4.3 13.5 1.0 O A:HOH416 4.3 28.5 1.0 CG A:ASP288 4.4 23.5 1.0 CA A:PRO287 4.5 12.0 1.0 OD1 A:ASP288 4.5 34.3 1.0 CG A:PRO287 4.7 15.5 1.0 N A:ALA286 4.8 12.3 1.0 O A:HOH499 4.9 18.4 1.0 O A:GLU285 4.9 13.4 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - HIS280ASN/Fluoroacetate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - HIS280ASN/Fluoroacetate within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl305 b:34.1 occ:1.00 NE2 B:GLN98 3.0 22.7 1.0 N B:ASN17 3.0 15.7 1.0 ND2 B:ASN17 3.4 31.1 1.0 CB B:ASN17 3.5 19.3 1.0 CA B:ILE16 3.7 14.1 1.0 CG B:ASN17 3.7 22.1 1.0 C B:ILE16 3.8 14.2 1.0 CA B:ASN17 3.8 15.8 1.0 CD B:GLN98 3.9 20.6 1.0 CG B:GLN98 4.0 16.6 1.0 CG2 B:ILE16 4.1 15.7 1.0 CB B:GLN98 4.1 12.9 1.0 O B:TRP15 4.2 20.0 1.0 O B:ASN17 4.3 17.7 1.0 CB B:ILE16 4.5 12.5 1.0 C B:ASN17 4.6 16.6 1.0 OD1 B:ASN17 4.7 27.2 1.0 N B:ILE16 4.8 15.3 1.0 C B:TRP15 4.9 15.0 1.0 O B:ILE16 5.0 15.0 1.0

P.W.Chan, A.F.Yakunin, E.A.Edwards, E.F.Pai. Mapping the Reaction Coordinates of Enzymatic Defluorination. J.Am.Chem.Soc. V. 133 7461 2011.
ISSN: ISSN 0002-7863
PubMed: 21510690
DOI: 10.1021/JA200277D