Chlorine in PDB 4ixw: Halohydrin Dehalogenase (Hhec) Bound to Ethyl (2S)-Oxiran-2-Ylacetate

The structure of Halohydrin Dehalogenase (Hhec) Bound to Ethyl (2S)-Oxiran-2-Ylacetate, PDB code: 4ixw 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)	63.51 / 2.47
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	105.130, 105.130, 122.170, 90.00, 90.00, 90.00
R / Rfree (%)	21.4 / 27.4

The binding sites of Chlorine atom in the Halohydrin Dehalogenase (Hhec) Bound to Ethyl (2S)-Oxiran-2-Ylacetate (pdb code 4ixw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Halohydrin Dehalogenase (Hhec) Bound to Ethyl (2S)-Oxiran-2-Ylacetate, PDB code: 4ixw:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Halohydrin Dehalogenase (Hhec) Bound to Ethyl (2S)-Oxiran-2-Ylacetate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Halohydrin Dehalogenase (Hhec) Bound to Ethyl (2S)-Oxiran-2-Ylacetate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:29.5 occ:1.00 O A:HOH404 3.2 25.4 1.0 N A:GLY177 3.3 30.0 1.0 C5 A:IXW302 3.5 49.9 1.0 N A:VAL178 3.5 32.0 1.0 CD1 A:TYR187 3.6 31.7 1.0 CA A:ASN176 3.6 30.0 1.0 C4 A:IXW302 3.7 51.9 1.0 C6 A:IXW302 3.8 51.1 1.0 C A:ASN176 3.8 29.9 1.0 CE1 A:TYR187 3.8 33.4 1.0 CE1 A:PHE12 3.9 38.4 1.0 CB A:PRO175 3.9 28.5 1.0 N A:ASN176 4.0 29.1 1.0 C A:PRO175 4.0 29.5 1.0 O A:PRO175 4.1 30.9 1.0 CB A:VAL178 4.1 32.0 1.0 CA A:GLY177 4.3 30.6 1.0 CA A:VAL178 4.3 32.3 1.0 CG2 A:VAL178 4.3 27.6 1.0 O A:VAL178 4.4 32.7 1.0 C A:GLY177 4.4 31.7 1.0 CB A:TYR186 4.4 31.4 1.0 CD1 A:PHE12 4.6 36.1 1.0 CA A:PRO175 4.7 28.5 1.0 O3 A:IXW302 4.7 47.7 1.0 CG A:PRO175 4.7 27.5 1.0 O A:ASN176 4.8 30.7 1.0 CZ A:PHE12 4.8 38.8 1.0 CG A:TYR187 4.9 35.1 1.0 C A:VAL178 4.9 33.4 1.0 CD2 A:TYR186 4.9 25.7 1.0 CB A:ASN176 4.9 30.6 1.0

Chlorine binding site 2 out of 2 in the Halohydrin Dehalogenase (Hhec) Bound to Ethyl (2S)-Oxiran-2-Ylacetate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Halohydrin Dehalogenase (Hhec) Bound to Ethyl (2S)-Oxiran-2-Ylacetate within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:29.8 occ:1.00 N B:GLY177 3.2 33.5 1.0 N B:VAL178 3.4 32.3 1.0 CD1 B:TYR187 3.5 28.2 1.0 CA B:ASN176 3.6 32.0 1.0 C6 B:IXW302 3.6 51.2 1.0 CE1 B:TYR187 3.6 24.1 1.0 C B:ASN176 3.6 33.1 1.0 C5 B:IXW302 3.7 53.1 1.0 O B:PRO175 3.8 31.1 1.0 CE1 B:PHE12 3.8 30.2 1.0 C B:PRO175 3.9 29.4 1.0 N B:ASN176 4.0 30.8 1.0 CB B:PRO175 4.0 27.0 1.0 CB B:VAL178 4.0 32.6 1.0 C4 B:IXW302 4.2 56.8 1.0 CA B:GLY177 4.2 31.5 1.0 CA B:VAL178 4.2 32.9 1.0 C B:GLY177 4.3 31.8 1.0 CG2 B:VAL178 4.3 30.6 1.0 O B:VAL178 4.4 34.7 1.0 CB B:TYR186 4.5 32.2 1.0 O B:ASN176 4.6 34.6 1.0 CA B:PRO175 4.6 27.9 1.0 CD1 B:PHE12 4.6 27.0 1.0 CZ B:PHE12 4.7 33.5 1.0 CG B:TYR187 4.7 31.3 1.0 O3 B:IXW302 4.8 49.6 1.0 C B:VAL178 4.8 34.2 1.0 CB B:ASN176 4.9 32.0 1.0 CZ B:TYR187 4.9 26.6 1.0 ND2 B:ASN176 4.9 30.2 1.0 CD2 B:TYR186 5.0 30.9 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