Chlorine in PDB 4iy1: Structure of A 37-Fold Mutant of Halohydrin Dehalogenase (Hhec) with Chloride Bound

The structure of Structure of A 37-Fold Mutant of Halohydrin Dehalogenase (Hhec) with Chloride Bound, PDB code: 4iy1 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)	39.68 / 2.10
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 (%)	20.4 / 25.9

The binding sites of Chlorine atom in the Structure of A 37-Fold Mutant of Halohydrin Dehalogenase (Hhec) with Chloride Bound (pdb code 4iy1). 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 37-Fold Mutant of Halohydrin Dehalogenase (Hhec) with Chloride Bound, PDB code: 4iy1:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Structure of A 37-Fold Mutant of Halohydrin Dehalogenase (Hhec) with Chloride Bound


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) with Chloride Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:41.1 occ:1.00 O A:HOH444 2.8 40.1 1.0 O A:HOH408 3.1 34.2 1.0 N A:GLY177 3.2 36.6 1.0 N A:VAL178 3.5 38.2 1.0 CA A:ASN176 3.5 37.3 1.0 C A:ASN176 3.6 36.1 1.0 CD1 A:TYR187 3.7 38.3 1.0 N A:ASN176 3.8 35.7 1.0 CB A:PRO175 3.8 35.6 1.0 C A:PRO175 3.9 36.6 1.0 CE1 A:PHE12 3.9 48.2 1.0 CE1 A:TYR187 3.9 45.3 1.0 O A:PRO175 4.0 28.1 1.0 CB A:VAL178 4.0 32.7 1.0 CA A:GLY177 4.2 40.2 1.0 CA A:VAL178 4.3 36.1 1.0 C A:GLY177 4.3 43.2 1.0 CG2 A:VAL178 4.4 28.2 1.0 CA A:PRO175 4.5 34.4 1.0 O A:ASN176 4.5 37.4 1.0 O A:VAL178 4.6 34.8 1.0 CZ A:PHE12 4.6 39.8 1.0 CB A:TYR186 4.7 35.6 1.0 CD1 A:PHE12 4.7 41.0 1.0 CB A:ASN176 4.8 37.3 1.0 ND2 A:ASN176 4.9 37.6 1.0 CG A:PRO175 4.9 32.4 1.0 CG A:TYR187 4.9 39.6 1.0 CD2 A:TYR186 4.9 34.9 1.0 C A:VAL178 4.9 38.8 1.0

Chlorine binding site 2 out of 3 in the Structure of A 37-Fold Mutant of Halohydrin Dehalogenase (Hhec) with Chloride Bound


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 37-Fold Mutant of Halohydrin Dehalogenase (Hhec) with Chloride Bound within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:33.7 occ:1.00 O B:HOH432 3.1 31.3 1.0 N B:GLY177 3.4 35.2 1.0 N B:VAL178 3.4 27.7 1.0 CD1 B:TYR187 3.6 33.3 1.0 CA B:ASN176 3.6 35.2 1.0 CE1 B:PHE12 3.7 28.3 1.0 C B:ASN176 3.7 35.9 1.0 CE1 B:TYR187 3.7 32.5 1.0 CB B:VAL178 4.0 34.0 1.0 CB B:PRO175 4.0 30.9 1.0 N B:ASN176 4.0 30.5 1.0 C B:PRO175 4.0 29.0 1.0 CA B:VAL178 4.2 30.7 1.0 O B:PRO175 4.2 28.4 1.0 O B:VAL178 4.3 40.2 1.0 CA B:GLY177 4.3 29.5 1.0 C B:GLY177 4.3 35.2 1.0 CG2 B:VAL178 4.3 26.9 1.0 CB B:TYR186 4.5 33.5 1.0 CD1 B:PHE12 4.5 33.2 1.0 CZ B:PHE12 4.5 33.5 1.0 O B:ASN176 4.6 32.3 1.0 CA B:PRO175 4.7 30.1 1.0 C B:VAL178 4.7 40.0 1.0 CG B:TYR187 4.7 33.4 1.0 CG B:PRO175 4.8 28.4 1.0 CB B:ASN176 5.0 35.5 1.0

Chlorine binding site 3 out of 3 in the Structure of A 37-Fold Mutant of Halohydrin Dehalogenase (Hhec) with Chloride Bound


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 37-Fold Mutant of Halohydrin Dehalogenase (Hhec) with Chloride Bound within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:76.9 occ:1.00 O B:VAL84 3.8 91.3 1.0 N B:VAL84 3.9 49.1 1.0 CG1 B:VAL84 3.9 63.8 1.0 CA B:PRO83 4.1 51.1 1.0 O B:PRO184 4.1 38.5 1.0 CE1 B:TYR185 4.2 37.4 1.0 CD1 B:TYR185 4.3 32.6 1.0 CD1 B:TYR186 4.3 30.9 1.0 CE1 B:TYR186 4.4 28.6 1.0 C B:PRO83 4.5 54.2 1.0 C B:VAL84 4.6 85.5 1.0 CA B:VAL84 4.7 57.0 1.0 CB B:PRO83 4.7 44.6 1.0 O B:ALA82 4.8 40.8 1.0 C B:PRO184 4.9 37.5 1.0 CB B:VAL84 4.9 66.7 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