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

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

The structure of Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - ASP110ASN/Fluoroacetate - Cocrystallized, PDB code: 5swn 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)	40.78 / 1.54
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	41.880, 78.870, 84.900, 90.00, 103.18, 90.00
R / Rfree (%)	16.9 / 19.4

The structure of Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - ASP110ASN/Fluoroacetate - Cocrystallized also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - ASP110ASN/Fluoroacetate - Cocrystallized (pdb code 5swn). 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/Fluoroacetate - Cocrystallized, PDB code: 5swn:
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/Fluoroacetate - 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/Fluoroacetate - Cocrystallized within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:24.3 occ:1.00 O A:HOH536 2.8 31.9 1.0 O A:HOH616 3.0 19.0 1.0 NH1 A:ARG114 3.1 9.6 1.0 N A:LEU136 3.1 7.8 1.0 O A:LEU136 3.8 8.3 1.0 CA A:ILE135 3.8 7.0 1.0 C A:ILE135 3.9 7.2 1.0 CB A:LEU136 3.9 10.9 1.0 CA A:LEU136 4.0 8.9 1.0 CG A:LEU136 4.2 12.2 1.0 CZ A:ARG114 4.2 7.3 1.0 CG2 A:ILE253 4.2 22.7 1.0 CA A:ALA254 4.3 18.3 1.0 C A:LEU136 4.3 6.9 1.0 CB A:ILE135 4.3 7.4 1.0 NH2 A:ARG114 4.4 9.0 1.0 CB A:ALA254 4.5 17.7 1.0 N A:ALA254 4.7 22.2 1.0 CB A:TYR141 4.7 14.7 1.0 O A:ASP134 4.7 10.1 1.0 CD1 A:LEU136 4.8 17.2 1.0 CD2 A:TYR141 4.8 23.4 1.0 CZ2 A:TRP156 4.9 10.4 1.0 CG2 A:ILE135 4.9 9.4 1.0 C A:ILE253 5.0 20.8 1.0 N A:ILE135 5.0 8.6 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - ASP110ASN/Fluoroacetate - 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/Fluoroacetate - Cocrystallized within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:25.7 occ:1.00 NE B:ARG114 2.9 9.8 1.0 O B:HOH622 3.0 23.7 1.0 NH1 B:ARG114 3.3 11.7 1.0 CG B:ASN110 3.5 9.2 1.0 OD1 B:ASN110 3.5 8.5 1.0 CZ B:ARG114 3.5 8.7 1.0 ND2 B:ASN110 3.6 11.0 1.0 C B:ASN110 3.6 10.9 1.0 CA B:ASN110 3.7 8.0 1.0 NH1 B:ARG111 3.7 11.9 1.0 CD B:ARG111 3.8 10.1 1.0 N B:ARG111 3.8 7.5 1.0 CD B:ARG114 4.0 8.4 1.0 O B:ASN110 4.1 7.9 1.0 CB B:ASN110 4.1 10.6 1.0 CZ2 B:TRP156 4.2 11.7 1.0 CG2 B:ILE135 4.3 11.1 1.0 CA B:ARG111 4.5 7.7 1.0 CG B:ARG114 4.6 9.7 1.0 CZ B:ARG111 4.6 9.2 1.0 NE B:ARG111 4.7 8.7 1.0 NE1 B:TRP156 4.7 10.1 1.0 CE2 B:TRP156 4.8 10.3 1.0 NH2 B:ARG114 4.9 8.9 1.0 CG B:ARG111 4.9 9.9 1.0 N B:ASN110 5.0 8.2 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