Chlorine in PDB 7qov: The Wild Type Nitrile Hydratase From Geobacillus Pallidus

All present enzymatic activity of The Wild Type Nitrile Hydratase From Geobacillus Pallidus:
4.2.1.84;

The structure of The Wild Type Nitrile Hydratase From Geobacillus Pallidus, PDB code: 7qov was solved by J.C.Van Wyk, D.A.Cowan, M.J.Danson, T.L.Tsekoa, M.F.Sayed, B.T.Sewell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.59 / 1.40
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	105.476, 105.476, 83.093, 90, 90, 90
R / Rfree (%)	n/a / 18

The structure of The Wild Type Nitrile Hydratase From Geobacillus Pallidus also contains other interesting chemical elements:

Cobalt

(Co)

1 atom

The binding sites of Chlorine atom in the The Wild Type Nitrile Hydratase From Geobacillus Pallidus (pdb code 7qov). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the The Wild Type Nitrile Hydratase From Geobacillus Pallidus, PDB code: 7qov:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the The Wild Type Nitrile Hydratase From Geobacillus Pallidus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Wild Type Nitrile Hydratase From Geobacillus Pallidus within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:13.0 occ:1.00 O A:HOH508 3.1 16.8 1.0 O A:HOH430 3.1 13.9 1.0 ND2 A:ASN106 3.2 10.4 1.0 N A:GLN180 3.2 11.6 1.0 CA A:PRO179 3.7 10.8 1.0 CG A:LYS207 3.7 15.5 1.0 CB A:ASN106 3.7 9.8 1.0 CB A:PRO179 3.8 10.9 1.0 CG A:ASN106 3.9 9.8 1.0 C A:PRO179 4.0 11.3 1.0 CB A:GLN180 4.1 12.2 1.0 O A:HOH489 4.1 11.2 1.0 CA A:GLN180 4.2 12.5 1.0 CB A:LYS207 4.2 14.2 1.0 CG A:GLN180 4.3 13.1 1.0 CD A:LYS207 4.3 15.8 1.0 CA A:LYS207 4.3 13.8 1.0 CE1 A:HIS111 4.4 12.2 1.0 O A:HOH594 4.4 21.7 1.0 CE A:LYS207 4.4 16.3 1.0 O A:HOH503 4.5 14.1 1.0 O A:GLN180 4.6 12.7 1.0 ND1 A:HIS111 4.6 11.8 1.0 O A:HOH540 4.7 25.7 1.0 C A:GLN180 4.9 13.1 1.0

Chlorine binding site 2 out of 3 in the The Wild Type Nitrile Hydratase From Geobacillus Pallidus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Wild Type Nitrile Hydratase From Geobacillus Pallidus within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:29.1 occ:1.00 O B:HOH643 2.8 12.5 1.0 N B:VAL65 3.0 10.6 1.0 CG1 B:VAL65 3.4 12.6 1.0 CD B:PRO64 3.5 10.3 1.0 CB B:VAL65 3.5 12.3 1.0 N B:PRO64 3.5 10.5 1.0 O A:HIS16 3.6 12.1 1.0 CB A:HIS16 3.7 10.4 1.0 CB B:PRO64 3.8 10.2 1.0 CA B:VAL65 3.8 11.1 1.0 C B:PRO64 3.9 10.2 1.0 CA B:PRO64 3.9 10.4 1.0 C B:ARG63 4.0 9.8 1.0 CG B:PRO64 4.0 10.9 1.0 CB B:ARG63 4.1 10.4 1.0 CA A:HIS16 4.2 10.7 1.0 C A:HIS16 4.4 10.8 1.0 CA B:ARG63 4.4 10.1 1.0 O B:ARG63 4.8 9.6 1.0 CG A:HIS16 4.8 9.9 1.0 CG2 B:VAL65 4.8 13.5 1.0

Chlorine binding site 3 out of 3 in the The Wild Type Nitrile Hydratase From Geobacillus Pallidus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of The Wild Type Nitrile Hydratase From Geobacillus Pallidus within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:24.6 occ:1.00 NH1 B:ARG63 3.2 12.3 1.0 CD B:ARG63 3.3 12.3 1.0 O B:HOH643 3.5 12.5 1.0 N A:HIS16 3.5 10.5 1.0 CA A:HIS16 3.6 10.7 1.0 CG A:PRO15 3.7 12.0 1.0 CB A:HIS16 3.7 10.4 1.0 C A:PRO15 3.8 10.7 1.0 O A:HOH563 3.9 27.5 1.0 CB A:PRO15 3.9 11.9 1.0 CZ B:ARG63 4.1 12.0 1.0 NE B:ARG63 4.1 13.0 1.0 O A:PRO15 4.1 10.6 1.0 CG B:ARG63 4.4 11.9 1.0 CA A:PRO15 4.5 11.0 1.0 CG A:HIS16 4.9 9.9 1.0 CD A:PRO15 5.0 10.9 1.0 ND1 A:HIS16 5.0 9.9 1.0

J.C.Van Wyk, D.A.Cowan, M.J.Danson, T.L.Tsekoa, M.F.Sayed, B.T.Sewell. The Wild Type Nitrile Hydratase From Geobacillus Pallidus at 1.40 Angstroms Resolution To Be Published.