Chlorine in PDB 1pwz: Crystal Structure of the Haloalcohol Dehalogenase Hhec Complexed with (R)-Styrene Oxide and Chloride

The structure of Crystal Structure of the Haloalcohol Dehalogenase Hhec Complexed with (R)-Styrene Oxide and Chloride, PDB code: 1pwz was solved by R.M.De Jong, J.J.W.Tiesinga, H.J.Rozeboom, K.H.Kalk, L.Tang, D.B.Janssen, B.W.Dijkstra, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.17 / 2.50
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	103.904, 103.904, 119.422, 90.00, 90.00, 90.00
R / Rfree (%)	22.4 / 27.1

The binding sites of Chlorine atom in the Crystal Structure of the Haloalcohol Dehalogenase Hhec Complexed with (R)-Styrene Oxide and Chloride (pdb code 1pwz). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of the Haloalcohol Dehalogenase Hhec Complexed with (R)-Styrene Oxide and Chloride, PDB code: 1pwz:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the Haloalcohol Dehalogenase Hhec Complexed with (R)-Styrene Oxide and Chloride


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the Haloalcohol Dehalogenase Hhec Complexed with (R)-Styrene Oxide and Chloride within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl255 b:36.3 occ:1.00 C13 A:RSO256 3.2 64.3 1.0 O A:HOH275 3.3 29.1 1.0 C12 A:RSO256 3.5 64.6 1.0 N A:LEU178 3.6 28.6 1.0 CA A:ASN176 3.6 29.3 1.0 CE1 A:PHE12 3.7 24.1 1.0 N A:TYR177 3.7 30.4 1.0 CE1 A:TYR187 3.7 30.8 1.0 CB A:LEU178 3.8 27.5 1.0 CD1 A:TYR187 3.8 31.5 1.0 N A:ASN176 3.8 27.8 1.0 C A:PRO175 3.9 25.4 1.0 C A:ASN176 3.9 29.2 1.0 O A:PRO175 3.9 25.2 1.0 CB A:PRO175 4.2 21.0 1.0 CA A:LEU178 4.2 28.9 1.0 O14 A:RSO256 4.3 64.3 1.0 CD1 A:PHE186 4.4 19.1 1.0 O A:LEU178 4.4 29.4 1.0 CD1 A:PHE12 4.5 24.8 1.0 CZ A:PHE12 4.5 23.3 1.0 OD1 A:ASN176 4.6 35.2 1.0 CA A:TYR177 4.6 30.1 1.0 C A:TYR177 4.6 29.2 1.0 C4 A:RSO256 4.7 66.1 1.0 CB A:PHE186 4.7 25.3 1.0 CA A:PRO175 4.7 24.3 1.0 O A:ASN176 4.8 27.9 1.0 C A:LEU178 4.8 29.1 1.0 CZ A:TYR187 4.9 33.5 1.0 CB A:ASN176 5.0 31.8 1.0 CG A:PHE186 5.0 19.7 1.0 CG A:LEU178 5.0 27.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the Haloalcohol Dehalogenase Hhec Complexed with (R)-Styrene Oxide and Chloride


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of the Haloalcohol Dehalogenase Hhec Complexed with (R)-Styrene Oxide and Chloride within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl255 b:58.0 occ:1.00 O B:HOH284 3.1 35.9 1.0 C13 B:RSO256 3.3 76.5 1.0 CE1 B:PHE12 3.5 34.1 1.0 CA B:ASN176 3.5 27.8 1.0 C12 B:RSO256 3.6 77.6 1.0 N B:LEU178 3.6 26.4 1.0 CE1 B:TYR187 3.6 27.7 1.0 N B:TYR177 3.7 29.3 1.0 N B:ASN176 3.7 27.2 1.0 CD1 B:TYR187 3.7 28.7 1.0 CB B:LEU178 3.8 24.3 1.0 C B:ASN176 3.9 27.5 1.0 C B:PRO175 3.9 28.1 1.0 O B:PRO175 4.1 29.4 1.0 CB B:PRO175 4.2 25.4 1.0 CA B:LEU178 4.3 28.8 1.0 CD1 B:PHE12 4.3 34.2 1.0 CZ B:PHE12 4.3 34.0 1.0 CD1 B:PHE186 4.4 25.7 1.0 O14 B:RSO256 4.4 76.5 1.0 O B:LEU178 4.4 31.9 1.0 OD1 B:ASN176 4.5 31.7 1.0 CA B:TYR177 4.6 28.6 1.0 C B:TYR177 4.6 27.9 1.0 CA B:PRO175 4.7 26.7 1.0 CB B:PHE186 4.8 29.7 1.0 O B:ASN176 4.8 25.2 1.0 CB B:ASN176 4.8 28.2 1.0 CZ B:TYR187 4.9 28.4 1.0 C B:LEU178 4.9 31.3 1.0 C4 B:RSO256 4.9 79.6 1.0 CG B:TYR187 5.0 29.2 1.0 CG B:LEU178 5.0 25.0 1.0

R.M.De Jong, J.J.W.Tiesinga, H.J.Rozeboom, K.H.Kalk, L.Tang, D.B.Janssen, B.W.Dijkstra. Structure and Mechanism of A Bacterial Haloalcohol Dehalogenase: A New Variation of the Short-Chain Dehydrogenase/Reductase Fold Without An Nad(P)H Binding Site Embo J. V. 22 4933 2003.
ISSN: ISSN 0261-4189
PubMed: 14517233
DOI: 10.1093/EMBOJ/CDG479