Chlorine in PDB 3sk0: Structure of Rhodococcus Rhodochrous Haloalkane Dehalogenase Dhaa Mutant DHAA12

All present enzymatic activity of Structure of Rhodococcus Rhodochrous Haloalkane Dehalogenase Dhaa Mutant DHAA12:
3.8.1.5;

The structure of Structure of Rhodococcus Rhodochrous Haloalkane Dehalogenase Dhaa Mutant DHAA12, PDB code: 3sk0 was solved by M.Lahoda, A.Stsiapanava, J.Mesters, T.Koudelakova, J.Damborsky, I.Kuta-Smatanova, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.78
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	51.583, 68.689, 84.370, 90.00, 90.00, 90.00
R / Rfree (%)	17.6 / 20.7

The binding sites of Chlorine atom in the Structure of Rhodococcus Rhodochrous Haloalkane Dehalogenase Dhaa Mutant DHAA12 (pdb code 3sk0). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Structure of Rhodococcus Rhodochrous Haloalkane Dehalogenase Dhaa Mutant DHAA12, PDB code: 3sk0:

Chlorine binding site 1 out of 1 in the Structure of Rhodococcus Rhodochrous Haloalkane Dehalogenase Dhaa Mutant DHAA12


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Rhodococcus Rhodochrous Haloalkane Dehalogenase Dhaa Mutant DHAA12 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2002 b:12.7 occ:1.00 O A:HOH3107 3.1 20.3 1.0 NE1 A:TRP107 3.2 14.4 1.0 N A:PRO217 3.4 8.5 1.0 ND2 A:ASN41 3.4 11.1 1.0 CA A:PRO217 3.6 8.9 1.0 CD A:PRO217 3.6 11.9 1.0 CZ A:PHE179 3.7 16.1 1.0 CD1 A:TRP107 3.8 12.3 1.0 C A:PHE216 3.8 8.3 1.0 CB A:PRO217 3.9 10.2 1.0 CB A:PHE216 3.9 9.3 1.0 CE2 A:PHE160 4.1 15.9 1.0 CB A:ASN41 4.1 11.9 1.0 CE2 A:PHE179 4.2 17.3 1.0 O A:PHE216 4.2 14.5 1.0 CG A:ASN41 4.3 17.1 1.0 CD1 A:LEU220 4.3 14.0 1.0 CG A:PRO217 4.4 11.5 1.0 CE2 A:TRP107 4.4 13.7 1.0 CG A:LEU220 4.4 10.3 1.0 CA A:PHE216 4.5 16.1 1.0 O A:HOH3127 4.6 23.1 1.0 CE1 A:PHE179 4.6 13.8 1.0 CD2 A:LEU220 4.6 16.5 1.0 CG A:PHE216 4.9 10.9 1.0 CZ A:PHE160 4.9 11.9 1.0 OD1 A:ASP106 5.0 15.8 1.0 C A:PRO217 5.0 12.2 1.0

J.Sykora, J.Brezovsky, T.Koudelakova, M.Lahoda, A.Fortova, T.Chernovets, R.Chaloupkova, V.Stepankova, Z.Prokop, I.K.Smatanova, M.Hof, J.Damborsky. Dynamics and Hydration Explain Failed Functional Transformation in Dehalogenase Design. Nat.Chem.Biol. V. 10 428 2014.
ISSN: ISSN 1552-4450
PubMed: 24727901
DOI: 10.1038/NCHEMBIO.1502