Chlorine in PDB 5luk: Structure of A Double Variant of Cutinase 2 From Thermobifida Cellulosilytica

The structure of Structure of A Double Variant of Cutinase 2 From Thermobifida Cellulosilytica, PDB code: 5luk was solved by A.Hromic, A.Lyskowski, K.Gruber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.89 / 1.45
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	40.595, 50.512, 105.477, 90.00, 90.00, 90.00
R / Rfree (%)	14.4 / 16.4

The structure of Structure of A Double Variant of Cutinase 2 From Thermobifida Cellulosilytica also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine atom in the Structure of A Double Variant of Cutinase 2 From Thermobifida Cellulosilytica (pdb code 5luk). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Structure of A Double Variant of Cutinase 2 From Thermobifida Cellulosilytica, PDB code: 5luk:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Structure of A Double Variant of Cutinase 2 From Thermobifida Cellulosilytica


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of A Double Variant of Cutinase 2 From Thermobifida Cellulosilytica within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:9.4 occ:1.00 NH1 A:ARG257 3.2 10.8 0.6 ND2 A:ASN191 3.3 10.0 1.0 NH1 A:ARG187 3.3 15.5 1.0 NH2 A:ARG257 3.6 16.3 0.5 NH2 A:ARG257 3.8 17.1 0.6 CD A:ARG187 3.8 8.0 1.0 CZ A:ARG257 3.9 15.2 0.6 CB A:ARG187 3.9 6.9 1.0 CG A:ARG187 4.0 8.2 1.0 OD1 A:ASN191 4.1 10.8 1.0 CG A:ASN191 4.1 7.7 1.0 CZ A:ARG187 4.3 10.8 1.0 NE A:ARG187 4.5 8.8 1.0 CZ A:ARG257 4.6 12.3 0.5 O A:HOH513 4.6 13.7 1.0 CA A:ARG187 5.0 7.2 1.0 O A:HOH588 5.0 14.2 1.0 O A:HOH550 5.0 16.5 1.0 NH1 A:ARG257 5.0 13.3 0.5

Chlorine binding site 2 out of 3 in the Structure of A Double Variant of Cutinase 2 From Thermobifida Cellulosilytica


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of A Double Variant of Cutinase 2 From Thermobifida Cellulosilytica within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:15.6 occ:1.00 N A:THR178 3.4 12.8 1.0 OG1 A:THR178 3.4 17.8 1.0 N A:HIS209 3.4 9.6 1.0 CB A:HIS209 3.6 10.0 1.0 CB A:THR208 3.9 11.0 1.0 CA A:ASP177 3.9 9.4 1.0 O A:LEU176 4.0 15.5 1.0 C A:ASP177 4.2 11.9 1.0 CA A:HIS209 4.2 8.8 1.0 CA A:THR208 4.2 8.9 1.0 OD1 A:ASP177 4.3 9.7 1.0 CB A:THR178 4.3 13.2 1.0 C A:THR208 4.3 9.0 1.0 CA A:THR178 4.3 12.2 1.0 N A:ILE179 4.6 11.0 1.0 C A:LEU176 4.6 13.0 1.0 CG2 A:THR208 4.7 12.7 1.0 N A:ASP177 4.7 8.2 1.0 CG2 A:THR178 4.7 17.4 1.0 CD1 A:ILE179 4.7 15.4 1.0 OG1 A:THR208 4.8 13.1 1.0 CG1 A:ILE179 4.8 12.3 1.0 CG A:ASP177 4.8 10.3 1.0 CE2 A:PHE210 4.9 14.0 1.0 C A:THR178 4.9 16.5 1.0 CG A:HIS209 4.9 9.6 1.0 CD2 A:PHE210 4.9 14.6 1.0 CB A:ASP177 5.0 8.1 1.0

Chlorine binding site 3 out of 3 in the Structure of A Double Variant of Cutinase 2 From Thermobifida Cellulosilytica


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of A Double Variant of Cutinase 2 From Thermobifida Cellulosilytica within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:10.1 occ:1.00 OG A:SER131 2.9 9.0 1.0 O A:HOH495 3.0 13.9 1.0 N A:TYR61 3.1 9.1 1.0 N A:MET132 3.2 6.5 1.0 CB A:SER131 3.3 7.9 1.0 CB A:TYR61 3.4 9.8 1.0 CG A:MET132 3.5 8.2 1.0 CB A:MET132 3.7 8.1 1.0 CA A:TYR61 3.9 9.4 1.0 CA A:GLY60 3.9 7.3 1.0 C A:GLY60 4.0 9.9 1.0 CA A:MET132 4.1 8.1 1.0 C A:SER131 4.2 6.2 1.0 CA A:SER131 4.3 5.8 1.0 SD A:MET132 4.3 10.1 1.0 O A:TYR61 4.5 11.3 1.0 CE A:MET132 4.6 10.8 1.0 O A:HOH566 4.6 28.8 1.0 C A:TYR61 4.7 8.4 1.0 CG A:TYR61 4.7 11.0 1.0 NE2 A:HIS209 4.8 8.5 1.0 CB A:TRP156 4.9 7.5 1.0 O A:HIS130 5.0 6.3 1.0

D.Ribitsch, A.Hromic, S.Zitzenbacher, B.Zartl, C.Gamerith, A.Pellis, A.Jungbauer, A.Yskowski, G.Steinkellner, K.Gruber, R.Tscheliessnig, E.Herrero Acero, G.M.Guebitz. Small Cause, Large Effect: Structural Characterization of Cutinases From Thermobifida Cellulosilytica. Biotechnol. Bioeng. V. 114 2481 2017.
ISSN: ESSN 1097-0290
PubMed: 28671263
DOI: 10.1002/BIT.26372