Chlorine in PDB 5k3e: Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - ASP110ASN/Glycolate - Cocrystallized

All present enzymatic activity of Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - ASP110ASN/Glycolate - Cocrystallized:
3.8.1.3;

The structure of Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - ASP110ASN/Glycolate - Cocrystallized, PDB code: 5k3e was solved by P.Mehrabi, T.H.Kim, S.R.Prosser, E.F.Pai, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.78 / 1.54
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	41.880, 78.990, 84.980, 90.00, 103.23, 90.00
R / Rfree (%)	16.6 / 20.2

The binding sites of Chlorine atom in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - ASP110ASN/Glycolate - Cocrystallized (pdb code 5k3e). 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 - ASP110ASN/Glycolate - Cocrystallized, PDB code: 5k3e:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - ASP110ASN/Glycolate - Cocrystallized


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 - ASP110ASN/Glycolate - Cocrystallized within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:14.3 occ:1.00 O A:HOH548 3.0 14.2 1.0 N A:LEU136 3.1 8.3 1.0 NH1 A:ARG114 3.2 7.0 1.0 O A:LEU136 3.8 8.4 1.0 CA A:ILE135 3.8 7.4 1.0 C A:ILE135 3.9 9.2 1.0 CB A:LEU136 4.0 10.7 1.0 CA A:LEU136 4.0 8.4 1.0 CA A:ALA254 4.0 22.8 1.0 CG A:LEU136 4.2 11.5 1.0 CZ A:ARG114 4.2 6.6 1.0 CB A:ALA254 4.2 17.6 1.0 C A:LEU136 4.3 8.7 1.0 CB A:ILE135 4.3 6.8 1.0 O2 A:GOA401 4.5 19.4 1.0 NH2 A:ARG114 4.5 8.0 1.0 N A:ALA254 4.5 22.6 1.0 CG2 A:ILE253 4.5 20.3 1.0 CB A:TYR141 4.7 14.3 1.0 O A:ASP134 4.7 9.7 1.0 NH1 A:ARG144 4.8 38.1 1.0 CZ2 A:TRP156 4.8 12.9 1.0 CD2 A:TYR141 4.8 21.9 1.0 CG2 A:ILE135 4.9 7.2 1.0 CD1 A:LEU136 4.9 17.6 1.0 C A:ILE253 4.9 24.9 1.0 O A:ILE253 4.9 21.4 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - ASP110ASN/Glycolate - Cocrystallized


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 - ASP110ASN/Glycolate - Cocrystallized within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:15.6 occ:0.70 O B:HOH654 2.1 28.1 1.0 NE B:ARG114 2.9 9.4 1.0 O B:HOH547 3.0 11.9 1.0 NH1 B:ARG114 3.3 9.6 1.0 NH1 B:ARG111 3.4 9.1 1.0 CG B:ASN110 3.5 8.1 1.0 OD1 B:ASN110 3.5 9.2 1.0 CZ B:ARG114 3.6 8.9 1.0 C B:ASN110 3.6 9.6 1.0 CD B:ARG111 3.6 9.7 1.0 CA B:ASN110 3.7 7.7 1.0 ND2 B:ASN110 3.7 11.3 1.0 N B:ARG111 3.7 8.0 1.0 CD B:ARG114 3.9 8.3 1.0 O B:ASN110 4.1 8.0 1.0 CB B:ASN110 4.1 10.2 1.0 CZ2 B:TRP156 4.2 11.4 1.0 CA B:ARG111 4.4 10.5 1.0 CZ B:ARG111 4.4 10.5 1.0 NE B:ARG111 4.5 8.9 1.0 CG2 B:ILE135 4.5 13.8 1.0 CG B:ARG114 4.6 8.8 1.0 OH B:TYR219 4.6 11.7 1.0 NE1 B:TRP156 4.6 8.5 1.0 CG B:ARG111 4.7 7.7 1.0 CE2 B:TRP156 4.8 10.8 1.0 NH2 B:ARG114 4.9 9.6 1.0 O B:HOH501 4.9 21.0 1.0

T.H.Kim, P.Mehrabi, Z.Ren, A.Sljoka, C.Ing, A.Bezginov, L.Ye, R.Pomes, R.S.Prosser, E.F.Pai. The Role of Dimer Asymmetry and Protomer Dynamics in Enzyme Catalysis. Science V. 355 2017.
ISSN: ESSN 1095-9203
PubMed: 28104837
DOI: 10.1126/SCIENCE.AAG2355