Chlorine in PDB 4ixt: Structure of A 37-Fold Mutant of Halohydrin Dehalogenase (Hhec) Bound to Ethyl (R)-4-Cyano-3-Hydroxybutyrate

The structure of Structure of A 37-Fold Mutant of Halohydrin Dehalogenase (Hhec) Bound to Ethyl (R)-4-Cyano-3-Hydroxybutyrate, PDB code: 4ixt was solved by R.J.Floor, M.Schallmey, B.Hauer, M.Breuer, P.A.Jekel, H.J.Wijma, B.W.Dijkstra, D.B.Janssen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	52.34 / 2.49
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	104.682, 104.682, 121.191, 90.00, 90.00, 90.00
R / Rfree (%)	19.9 / 24.9

The binding sites of Chlorine atom in the Structure of A 37-Fold Mutant of Halohydrin Dehalogenase (Hhec) Bound to Ethyl (R)-4-Cyano-3-Hydroxybutyrate (pdb code 4ixt). 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 A 37-Fold Mutant of Halohydrin Dehalogenase (Hhec) Bound to Ethyl (R)-4-Cyano-3-Hydroxybutyrate, PDB code: 4ixt:

Chlorine binding site 1 out of 1 in the Structure of A 37-Fold Mutant of Halohydrin Dehalogenase (Hhec) Bound to Ethyl (R)-4-Cyano-3-Hydroxybutyrate


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 37-Fold Mutant of Halohydrin Dehalogenase (Hhec) Bound to Ethyl (R)-4-Cyano-3-Hydroxybutyrate within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:38.4 occ:1.00 O B:HOH421 3.3 15.4 1.0 N B:GLY177 3.5 22.3 1.0 CA B:ASN176 3.6 23.6 1.0 N B:VAL178 3.6 19.9 1.0 C B:ASN176 3.7 22.7 1.0 CD1 B:TYR187 3.7 20.4 1.0 CE1 B:PHE12 3.8 18.1 1.0 CE1 B:TYR187 3.9 19.8 1.0 N B:ASN176 3.9 23.7 1.0 C B:PRO175 3.9 21.6 1.0 CB B:PRO175 4.0 20.8 1.0 O B:PRO175 4.1 22.0 1.0 CB B:VAL178 4.2 21.2 1.0 CB B:TYR186 4.3 20.8 1.0 CA B:GLY177 4.4 21.0 1.0 CA B:VAL178 4.4 21.1 1.0 O B:ASN176 4.5 23.5 1.0 O B:VAL178 4.5 20.3 1.0 C B:GLY177 4.5 21.5 1.0 CD1 B:PHE12 4.6 19.3 1.0 CZ B:PHE12 4.6 19.3 1.0 CG2 B:VAL178 4.6 17.3 1.0 CA B:PRO175 4.6 20.6 1.0 O B:HOH410 4.7 31.8 1.0 CG B:TYR187 4.8 23.2 1.0 CB B:ASN176 4.9 23.6 1.0 CD2 B:TYR186 5.0 16.2 1.0 C B:VAL178 5.0 21.9 1.0 ND2 B:ASN176 5.0 22.1 1.0

M.Schallmey, R.J.Floor, B.Hauer, M.Breuer, P.A.Jekel, H.J.Wijma, B.W.Dijkstra, D.B.Janssen. Biocatalytic and Structural Properties of A Highly Engineered Halohydrin Dehalogenase. Chembiochem V. 14 870 2013.
ISSN: ISSN 1439-4227
PubMed: 23585096
DOI: 10.1002/CBIC.201300005