Chlorine in PDB 3wqc: D-Threo-3-Hydroxyaspartate Dehydratase From Delftia Sp. HT23

All present enzymatic activity of D-Threo-3-Hydroxyaspartate Dehydratase From Delftia Sp. HT23:
4.3.1.27;

The structure of D-Threo-3-Hydroxyaspartate Dehydratase From Delftia Sp. HT23, PDB code: 3wqc was solved by Y.Yasutake, Y.Matsumoto, M.Wada, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.63 / 1.50
Space group	I 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	157.689, 157.689, 158.784, 90.00, 90.00, 90.00
R / Rfree (%)	12.1 / 15.2

The structure of D-Threo-3-Hydroxyaspartate Dehydratase From Delftia Sp. HT23 also contains other interesting chemical elements:

Magnesium

(Mg)

5 atoms

The binding sites of Chlorine atom in the D-Threo-3-Hydroxyaspartate Dehydratase From Delftia Sp. HT23 (pdb code 3wqc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the D-Threo-3-Hydroxyaspartate Dehydratase From Delftia Sp. HT23, PDB code: 3wqc:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the D-Threo-3-Hydroxyaspartate Dehydratase From Delftia Sp. HT23


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of D-Threo-3-Hydroxyaspartate Dehydratase From Delftia Sp. HT23 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl405 b:19.0 occ:0.70 O B:HOH708 2.9 27.9 1.0 O A:HOH526 3.0 20.9 1.0 O A:HOH557 3.1 14.8 1.0 N A:GLN319 3.2 10.6 1.0 O B:HOH807 3.4 47.4 1.0 CB A:GLN319 3.5 11.2 1.0 CB A:ASN318 3.6 12.6 1.0 O B:HOH586 3.7 30.2 1.0 O B:HOH562 3.8 20.4 1.0 O A:HOH523 3.8 15.3 1.0 NZ B:LYS43 3.9 17.8 1.0 CE B:LYS43 4.0 23.8 1.0 CA A:GLN319 4.0 9.0 1.0 NH1 B:ARG141 4.1 17.7 1.0 C A:ASN318 4.1 11.2 1.0 CA A:ASN318 4.2 12.2 1.0 O B:HOH707 4.3 20.0 1.0 O B:HOH709 4.3 20.8 1.0 CG A:ASN318 4.3 17.9 1.0 OE1 A:GLN319 4.5 13.2 1.0 C4A B:PLP402 4.5 21.1 1.0 MG B:MG403 4.6 14.8 1.0 OD1 A:ASN318 4.7 27.1 1.0 NE1 A:TRP280 4.7 13.3 1.0 ND2 A:ASN318 4.9 21.5 1.0 CG A:GLN319 4.9 11.3 1.0

Chlorine binding site 2 out of 2 in the D-Threo-3-Hydroxyaspartate Dehydratase From Delftia Sp. HT23


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of D-Threo-3-Hydroxyaspartate Dehydratase From Delftia Sp. HT23 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:19.7 occ:0.70 O A:HOH697 2.8 26.0 1.0 O B:HOH520 3.0 20.0 1.0 O B:HOH579 3.2 15.1 1.0 N B:GLN319 3.2 13.8 1.0 C1 A:GOL404 3.4 36.0 1.0 CB B:GLN319 3.5 11.9 1.0 CB B:ASN318 3.6 17.2 1.0 O B:HOH532 3.7 16.6 1.0 O1 A:GOL404 3.7 54.1 1.0 O A:HOH560 3.7 19.5 1.0 O2 A:GOL404 3.8 26.0 1.0 NZ A:LYS43 3.8 19.6 1.0 CE A:LYS43 3.9 23.0 1.0 NH1 A:ARG141 4.0 20.1 1.0 CA B:GLN319 4.0 11.7 1.0 C2 A:GOL404 4.1 37.4 1.0 C B:ASN318 4.1 13.2 1.0 O A:HOH698 4.2 23.3 1.0 CA B:ASN318 4.2 15.2 1.0 CG B:ASN318 4.2 20.8 1.0 C3 A:GOL404 4.3 45.6 1.0 O A:HOH696 4.4 18.0 1.0 C4A A:PLP401 4.5 21.7 1.0 OD1 B:ASN318 4.5 25.0 1.0 OE1 B:GLN319 4.5 13.9 1.0 MG A:MG402 4.6 14.1 1.0 NE1 B:TRP280 4.7 14.2 1.0 CG B:GLN319 4.9 12.6 1.0 ND2 B:ASN318 4.9 20.8 1.0 CD A:LYS43 4.9 18.9 1.0

Y.Matsumoto, Y.Yasutake, Y.Takeda, T.Tamura, A.Yokota, M.Wada. Structural Insights Into Substrate Stereo-Specificity of D-Threo-3-Hydroxyaspartate Dehydratase To Be Published.