Chlorine in PDB 3fwh: Structure of Haloalkane Dehalogenase Mutant DHA15 (I135F/C176Y) From Rhodococcus Rhodochrous

All present enzymatic activity of Structure of Haloalkane Dehalogenase Mutant DHA15 (I135F/C176Y) From Rhodococcus Rhodochrous:
3.8.1.5;

The structure of Structure of Haloalkane Dehalogenase Mutant DHA15 (I135F/C176Y) From Rhodococcus Rhodochrous, PDB code: 3fwh was solved by J.A.Gavira, A.Stsiapanava, M.Kuty, J.Dohnalek, M.Lapkouski, I.Kutasmatanova, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.22
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	42.524, 44.370, 46.541, 115.48, 98.41, 109.60
R / Rfree (%)	13 / 16.2

The binding sites of Chlorine atom in the Structure of Haloalkane Dehalogenase Mutant DHA15 (I135F/C176Y) From Rhodococcus Rhodochrous (pdb code 3fwh). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of Haloalkane Dehalogenase Mutant DHA15 (I135F/C176Y) From Rhodococcus Rhodochrous, PDB code: 3fwh:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Haloalkane Dehalogenase Mutant DHA15 (I135F/C176Y) From Rhodococcus Rhodochrous


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Haloalkane Dehalogenase Mutant DHA15 (I135F/C176Y) From Rhodococcus Rhodochrous within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:8.5 occ:0.90 O2 A:IPA302 3.0 12.9 1.0 NE1 A:TRP107 3.3 6.6 1.0 ND2 A:ASN41 3.3 7.3 1.0 N A:PRO206 3.5 6.7 1.0 CA A:PRO206 3.6 6.7 1.0 C2 A:IPA302 3.6 10.6 1.0 CD A:PRO206 3.7 6.8 1.0 C A:PHE205 3.7 6.6 1.0 CD1 A:TRP107 3.8 5.8 1.0 CB A:PHE205 3.8 6.8 1.0 CZ A:PHE168 3.8 8.4 1.0 CB A:PRO206 3.9 7.4 1.0 CD1 A:LEU209 3.9 8.9 1.0 CB A:ASN41 4.0 5.9 1.0 O A:PHE205 4.0 7.0 1.0 CE2 A:PHE168 4.1 9.6 1.0 C3 A:IPA302 4.1 13.8 1.0 CG A:ASN41 4.1 6.5 1.0 CG A:LEU209 4.2 7.3 1.0 CD2 A:LEU209 4.4 8.8 1.0 CE2 A:PHE149 4.4 8.5 1.0 CG A:PRO206 4.4 8.0 1.0 CA A:PHE205 4.4 6.9 1.0 CE2 A:TRP107 4.5 6.7 1.0 OD2 A:ASP106 4.6 9.0 1.0 CE1 A:PHE168 4.8 7.7 1.0 CG A:PHE205 4.9 7.2 1.0 C A:PRO206 5.0 6.8 1.0 C1 A:IPA302 5.0 14.0 1.0

Chlorine binding site 2 out of 2 in the Structure of Haloalkane Dehalogenase Mutant DHA15 (I135F/C176Y) From Rhodococcus Rhodochrous


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Haloalkane Dehalogenase Mutant DHA15 (I135F/C176Y) From Rhodococcus Rhodochrous within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:32.7 occ:1.00 N A:GLY5 2.9 9.1 1.0 O A:HOH419 3.1 23.5 1.0 O A:HOH858 3.2 13.7 0.5 CG A:ASN50 3.3 7.4 1.0 OD1 A:ASN50 3.4 8.2 1.0 O A:HOH545 3.4 42.5 1.0 CA A:ILE4 3.4 12.7 1.0 CB A:ASN50 3.6 6.7 1.0 O A:HOH857 3.6 22.3 1.0 O A:GLU3 3.7 21.0 0.6 C A:ILE4 3.7 9.8 1.0 ND2 A:ASN50 3.7 7.7 1.0 CA A:GLY5 3.9 9.5 1.0 CG2 A:ILE4 4.2 11.6 1.0 CB A:ILE4 4.3 10.8 1.0 O A:GLU3 4.3 19.4 0.4 O A:HOH858 4.4 14.6 0.5 O A:HOH524 4.4 52.2 1.0 N A:ILE4 4.4 16.3 1.0 C A:GLU3 4.5 21.0 0.6 CG A:PRO279 4.5 8.4 1.0 OD1 A:ASP280 4.5 12.4 1.0 CG1 A:ILE4 4.6 12.8 1.0 C A:GLU3 4.7 19.7 0.4 CA A:ASN50 4.7 6.2 1.0 OD2 A:ASP280 4.7 17.1 1.0 O A:HOH498 4.8 40.7 1.0 O A:ILE4 4.9 11.1 1.0 CG A:ASP280 4.9 11.6 1.0

A.Stsiapanava, J.Dohnalek, J.A.Gavira, M.Kuty, T.Koudelakova, J.Damborsky, I.Kuta Smatanova. Atomic Resolution Studies of Haloalkane Dehalogenases DHAA04, DHAA14 and DHAA15 with Engineered Access Tunnels. Acta Crystallogr.,Sect.D V. 66 962 2010.
ISSN: ISSN 0907-4449
PubMed: 20823547
DOI: 10.1107/S0907444910027101