Chlorine in PDB 8sdc: Crystal Structure of Fluoroacetate Dehalogenase DARO3835 Apoenzyme

The structure of Crystal Structure of Fluoroacetate Dehalogenase DARO3835 Apoenzyme, PDB code: 8sdc was solved by P.J.Stogios, T.Skarina, A.Khusnutdinova, A.Iakounine, A.Savchenko, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.66 / 1.86
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	45.172, 45.224, 75.185, 87.63, 75.57, 63.04
R / Rfree (%)	12.5 / 17.4

The binding sites of Chlorine atom in the Crystal Structure of Fluoroacetate Dehalogenase DARO3835 Apoenzyme (pdb code 8sdc). 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 Fluoroacetate Dehalogenase DARO3835 Apoenzyme, PDB code: 8sdc:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Fluoroacetate Dehalogenase DARO3835 Apoenzyme


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 Fluoroacetate Dehalogenase DARO3835 Apoenzyme within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:19.7 occ:1.00 O A:HOH656 2.9 18.3 1.0 NE A:ARG111 3.1 11.2 1.0 OD1 A:ASP107 3.2 18.2 1.0 NH2 A:ARG111 3.3 9.0 1.0 CG A:ASP107 3.4 15.5 1.0 NH1 A:ARG108 3.5 12.0 1.0 O A:HOH549 3.6 15.8 1.0 CZ A:ARG111 3.7 9.1 1.0 CD A:ARG108 3.7 11.2 1.0 OD2 A:ASP107 3.7 11.2 1.0 C A:ASP107 3.8 7.8 1.0 CA A:ASP107 3.9 9.1 1.0 N A:ARG108 3.9 10.0 1.0 CG2 A:ILE132 3.9 9.6 1.0 CZ2 A:TRP153 4.0 13.0 1.0 CD A:ARG111 4.2 10.3 1.0 CB A:ASP107 4.2 9.4 1.0 O A:ASP107 4.3 5.4 1.0 CZ A:ARG108 4.4 13.0 1.0 NE A:ARG108 4.5 12.4 1.0 NE1 A:TRP153 4.5 10.3 1.0 CA A:ARG108 4.6 9.4 1.0 CE2 A:TRP153 4.7 9.9 1.0 CG A:ARG108 4.8 11.7 1.0 CG A:ARG111 4.9 8.0 1.0 NH1 A:ARG111 5.0 8.9 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Fluoroacetate Dehalogenase DARO3835 Apoenzyme


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 Fluoroacetate Dehalogenase DARO3835 Apoenzyme within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:21.1 occ:1.00 O B:HOH564 2.8 61.6 1.0 NE B:ARG111 3.0 10.1 1.0 OD1 B:ASP107 3.1 17.0 1.0 NH2 B:ARG111 3.2 10.7 1.0 NH1 B:ARG108 3.3 12.1 1.0 O B:HOH570 3.4 26.3 1.0 CG B:ASP107 3.4 16.0 1.0 CZ B:ARG111 3.5 10.7 1.0 OD2 B:ASP107 3.7 11.4 1.0 CD B:ARG108 3.7 9.6 1.0 C B:ASP107 3.8 6.1 1.0 O B:HOH411 3.9 33.3 1.0 N B:ARG108 3.9 6.6 1.0 CA B:ASP107 3.9 6.2 1.0 CG2 B:ILE132 4.0 8.3 1.0 O B:HOH454 4.1 23.1 1.0 CZ2 B:TRP153 4.1 14.9 1.0 CD B:ARG111 4.1 10.2 1.0 CB B:ASP107 4.3 9.9 1.0 O B:ASP107 4.3 8.8 1.0 CZ B:ARG108 4.3 11.7 1.0 NE B:ARG108 4.5 9.6 1.0 CA B:ARG108 4.6 8.7 1.0 NE1 B:TRP153 4.6 13.8 1.0 O B:HOH698 4.6 44.9 1.0 CE2 B:TRP153 4.7 13.9 1.0 CG B:ARG111 4.7 9.7 1.0 CG B:ARG108 4.9 6.5 1.0 NH1 B:ARG111 4.9 8.5 1.0 OH B:TYR215 4.9 18.5 1.0

A.N.Khusnutdinova, K.A.Batyrova, G.Brown, T.Fedorchuk, Y.S.Chai, T.Skarina, R.Flick, A.P.Petit, A.Savchenko, P.Stogios, A.F.Yakunin. Structural Insights Into Hydrolytic Defluorination of Difluoroacetate By Microbial Fluoroacetate Dehalogenases. Febs J. 2023.
ISSN: ISSN 1742-464X
PubMed: 37437000
DOI: 10.1111/FEBS.16903