Chlorine in PDB 3hht: A Mutant of the Nitrile Hydratase From Geobacillus Pallidus Having Enhanced Thermostability

All present enzymatic activity of A Mutant of the Nitrile Hydratase From Geobacillus Pallidus Having Enhanced Thermostability:
4.2.1.84;

The structure of A Mutant of the Nitrile Hydratase From Geobacillus Pallidus Having Enhanced Thermostability, PDB code: 3hht was solved by J.C.Van Wyk, B.T.Sewell, D.A.Cowan, M.F.Sayed, T.L.Tsekoa, A.O.Tastan Bishop, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.99 / 1.16
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	105.832, 105.832, 83.723, 90.00, 90.00, 90.00
R / Rfree (%)	12.7 / 14.4

The structure of A Mutant of the Nitrile Hydratase From Geobacillus Pallidus Having Enhanced Thermostability also contains other interesting chemical elements:

Cobalt

(Co)

1 atom

The binding sites of Chlorine atom in the A Mutant of the Nitrile Hydratase From Geobacillus Pallidus Having Enhanced Thermostability (pdb code 3hht). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the A Mutant of the Nitrile Hydratase From Geobacillus Pallidus Having Enhanced Thermostability, PDB code: 3hht:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the A Mutant of the Nitrile Hydratase From Geobacillus Pallidus Having Enhanced Thermostability


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of A Mutant of the Nitrile Hydratase From Geobacillus Pallidus Having Enhanced Thermostability within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl218 b:12.2 occ:1.00 O A:HOH224 3.1 14.4 1.0 O A:HOH236 3.1 16.9 1.0 ND2 A:ASN106 3.2 10.8 1.0 N A:GLN180 3.2 11.2 1.0 CA A:PRO179 3.7 10.5 1.0 CG A:LYS207 3.8 14.2 1.0 CB A:ASN106 3.8 10.1 1.0 CB A:PRO179 3.8 11.5 1.0 C A:PRO179 4.0 10.4 1.0 CG A:ASN106 4.0 9.3 1.0 CB A:GLN180 4.1 12.1 1.0 O A:HOH247 4.2 11.1 1.0 CA A:GLN180 4.2 11.7 1.0 CG A:GLN180 4.3 12.7 1.0 CD A:LYS207 4.3 17.9 1.0 CB A:LYS207 4.3 13.4 1.0 CA A:LYS207 4.4 12.1 1.0 CE A:LYS207 4.4 17.9 1.0 O A:HOH372 4.4 22.1 1.0 NE2 A:HIS111 4.4 15.6 1.0 O A:HOH288 4.5 14.5 1.0 O A:HOH304 4.6 26.5 1.0 O A:GLN180 4.6 12.9 1.0 CD2 A:HIS111 4.6 9.8 1.0 C A:GLN180 4.9 12.5 1.0

Chlorine binding site 2 out of 2 in the A Mutant of the Nitrile Hydratase From Geobacillus Pallidus Having Enhanced Thermostability


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of A Mutant of the Nitrile Hydratase From Geobacillus Pallidus Having Enhanced Thermostability within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl691 b:16.9 occ:1.00 O B:HOH335 3.1 23.6 1.0 N B:ALA138 3.2 14.8 1.0 N B:SER137 3.4 13.9 1.0 CB B:ALA138 3.7 17.6 1.0 CB B:ILE136 3.8 12.0 1.0 CA B:SER137 3.9 14.3 1.0 CB B:SER137 4.0 16.2 1.0 C B:SER137 4.0 15.4 1.0 CA B:ALA138 4.1 15.2 1.0 C B:ILE136 4.2 12.0 1.0 CG1 B:ILE136 4.4 12.5 1.0 CA B:ILE136 4.4 12.3 1.0 CD1 B:ILE136 4.5 14.6 1.0 CG2 B:ILE136 4.7 14.4 1.0 OG B:SER137 4.7 19.2 1.0

J.C.Van Wyk, A.O.Tastan Bishop, D.A.Cowan, M.F.Sayed, T.L.Tsekoa, B.T.Sewell. The High-Resolution Structure of A Cobalt Containing Nitrile Hydratase To Be Published.