Chlorine in PDB 4d5e: Crystal Structure of Recombinant Wildtype Cdh

All present enzymatic activity of Crystal Structure of Recombinant Wildtype Cdh:
3.7.1.11;

The structure of Crystal Structure of Recombinant Wildtype Cdh, PDB code: 4d5e was solved by S.Loschonsky, T.Wacker, S.Waltzer, P.P.Giovannini, M.J.Mcleish, S.L.A.Andrade, M.Mueller, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.68 / 1.43
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	123.188, 123.188, 143.070, 90.00, 90.00, 90.00
R / Rfree (%)	12.2 / 14.733

The structure of Crystal Structure of Recombinant Wildtype Cdh also contains other interesting chemical elements:

Magnesium

(Mg)

3 atoms

The binding sites of Chlorine atom in the Crystal Structure of Recombinant Wildtype Cdh (pdb code 4d5e). 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 Recombinant Wildtype Cdh, PDB code: 4d5e:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Recombinant Wildtype Cdh


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 Recombinant Wildtype Cdh within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1591 b:14.0 occ:1.00 NE2 A:HIS76 3.2 9.3 1.0 N4' B:TPP1590 3.2 8.7 1.0 C2 B:TPP1590 3.2 11.5 1.0 OE1 A:GLN116 3.3 10.4 1.0 CE1 A:HIS76 3.6 8.6 1.0 CE1 A:HIS28 3.6 11.1 1.0 NE2 A:GLN116 3.7 10.9 1.0 C7' B:TPP1590 3.8 7.6 1.0 CH2 B:TRP285 3.8 12.4 1.0 ND1 A:HIS28 3.9 10.8 1.0 CD A:GLN116 3.9 9.7 1.0 N3 B:TPP1590 4.0 9.1 1.0 C4' B:TPP1590 4.2 8.3 1.0 CD2 A:HIS76 4.3 9.6 1.0 C5' B:TPP1590 4.4 7.8 1.0 O B:GLY424 4.4 8.0 1.0 CZ3 B:TRP285 4.4 13.4 1.0 S1 B:TPP1590 4.6 12.9 1.0 CG2 B:ILE398 4.8 8.8 1.0 CZ2 B:TRP285 4.8 11.0 1.0 NE2 A:HIS28 4.8 10.1 1.0 ND1 A:HIS76 4.8 8.7 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Recombinant Wildtype Cdh


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 Recombinant Wildtype Cdh within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1592 b:12.9 occ:1.00 C2 A:TPP1589 3.1 10.8 1.0 N4' A:TPP1589 3.2 8.7 1.0 NE2 B:HIS76 3.2 8.7 1.0 OE1 B:GLN116 3.3 9.4 1.0 O A:HOH2523 3.4 39.7 1.0 O A:HOH2429 3.4 15.4 1.0 CE1 B:HIS76 3.6 8.1 1.0 NE2 B:GLN116 3.7 10.2 1.0 CE1 B:HIS28 3.7 9.6 1.0 C7' A:TPP1589 3.7 7.5 1.0 CH2 A:TRP285 3.8 11.3 1.0 CD B:GLN116 3.9 9.7 1.0 N3 A:TPP1589 3.9 9.2 1.0 ND1 B:HIS28 3.9 9.9 1.0 C4' A:TPP1589 4.1 7.2 1.0 CD2 B:HIS76 4.3 8.7 1.0 CZ3 A:TRP285 4.4 12.9 1.0 O A:GLY424 4.4 7.7 1.0 C5' A:TPP1589 4.4 7.1 1.0 S1 A:TPP1589 4.6 11.5 1.0 O A:HOH2483 4.8 45.6 1.0 CG2 A:ILE398 4.8 7.9 1.0 ND1 B:HIS76 4.8 8.6 1.0 CZ2 A:TRP285 4.8 11.8 1.0 NE2 B:HIS28 4.9 9.3 1.0

S.Loschonsky, T.Wacker, S.Waltzer, P.P.Giovannini, M.J.Mcleish, S.L.A.Andrade, M.Mueller. Extended Reaction Scope of Thiamine Diphosphate Dependent Cyclohexane-1,2-Dione Hydrolase: From C- C Bond Cleavage to C-C Bond Ligation To Be Published.