Chlorine in PDB 6n21: Structure of Wild-Type CAO1

The structure of Structure of Wild-Type CAO1, PDB code: 6n21 was solved by N.Khadka, P.D.Kiser, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.41 / 2.04
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	101.305, 101.305, 449.205, 90.00, 90.00, 120.00
R / Rfree (%)	18.1 / 21.1

The structure of Structure of Wild-Type CAO1 also contains other interesting chemical elements:

Iron

(Fe)

4 atoms

The binding sites of Chlorine atom in the Structure of Wild-Type CAO1 (pdb code 6n21). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structure of Wild-Type CAO1, PDB code: 6n21:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Structure of Wild-Type CAO1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Wild-Type CAO1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:45.6 occ:1.00 NH2 A:ARG112 3.1 43.5 1.0 N A:THR179 3.2 29.5 1.0 O A:THR179 3.7 28.0 1.0 O A:HOH771 3.8 27.2 1.0 CG A:GLU178 3.8 47.5 1.0 CB A:THR179 3.9 28.7 1.0 NE A:ARG112 4.0 40.0 1.0 CZ A:ARG112 4.0 45.4 1.0 CA A:GLU178 4.0 31.2 1.0 CD A:ARG115 4.0 32.9 1.0 CA A:THR179 4.0 30.2 1.0 C A:GLU178 4.1 30.8 1.0 CG A:ARG115 4.1 32.8 1.0 OG1 A:THR179 4.3 27.6 1.0 C A:THR179 4.4 28.8 1.0 CB A:GLU178 4.4 35.9 1.0 CB A:ARG115 4.4 30.7 1.0 NE A:ARG115 4.5 35.3 1.0

Chlorine binding site 2 out of 4 in the Structure of Wild-Type CAO1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Wild-Type CAO1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl602 b:47.3 occ:1.00 NH2 B:ARG112 3.0 53.0 1.0 O B:HOH938 3.3 46.9 1.0 N B:THR179 3.4 28.9 1.0 O B:HOH751 3.9 28.7 1.0 O B:THR179 3.9 28.8 1.0 CG B:GLU178 3.9 47.8 1.0 CZ B:ARG112 3.9 50.5 1.0 CD B:ARG115 3.9 31.2 1.0 NE B:ARG112 4.0 47.7 1.0 CA B:GLU178 4.1 34.9 1.0 CB B:THR179 4.1 28.3 1.0 CG B:ARG115 4.2 30.1 1.0 CA B:THR179 4.2 31.1 1.0 C B:GLU178 4.2 30.5 1.0 OG1 B:THR179 4.4 29.4 1.0 NE B:ARG115 4.4 32.1 1.0 CB B:GLU178 4.4 40.7 1.0 CB B:ARG115 4.5 30.4 1.0 C B:THR179 4.5 29.4 1.0

Chlorine binding site 3 out of 4 in the Structure of Wild-Type CAO1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Wild-Type CAO1 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl602 b:50.9 occ:1.00 O C:HOH925 2.8 59.5 1.0 NH2 C:ARG112 3.1 53.0 1.0 N C:THR179 3.2 29.6 1.0 O C:THR179 3.7 29.3 1.0 CG C:GLU178 3.8 50.1 1.0 O C:HOH763 3.8 27.0 1.0 CB C:THR179 3.9 28.6 1.0 CA C:GLU178 3.9 36.3 1.0 NE C:ARG112 4.0 46.0 1.0 CD C:ARG115 4.0 30.8 1.0 CA C:THR179 4.0 30.0 1.0 CZ C:ARG112 4.0 49.9 1.0 C C:GLU178 4.0 31.6 1.0 CG C:ARG115 4.1 31.0 1.0 OG1 C:THR179 4.2 28.8 1.0 CB C:GLU178 4.3 41.9 1.0 C C:THR179 4.4 28.2 1.0 CB C:ARG115 4.5 29.0 1.0 NE C:ARG115 4.5 29.4 1.0

Chlorine binding site 4 out of 4 in the Structure of Wild-Type CAO1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Wild-Type CAO1 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl602 b:50.8 occ:1.00 NH2 D:ARG112 3.0 48.5 1.0 N D:THR179 3.4 31.5 1.0 CG D:GLU178 3.8 53.8 1.0 O D:THR179 3.9 31.4 1.0 O D:HOH723 3.9 27.7 1.0 CZ D:ARG112 3.9 48.1 1.0 NE D:ARG112 3.9 47.1 1.0 CD D:ARG115 4.0 38.1 1.0 CA D:GLU178 4.0 38.0 1.0 CB D:THR179 4.1 33.8 1.0 C D:GLU178 4.2 31.3 1.0 CA D:THR179 4.2 32.6 1.0 CG D:ARG115 4.2 38.8 1.0 CB D:GLU178 4.4 44.0 1.0 OG1 D:THR179 4.4 31.7 1.0 NE D:ARG115 4.5 39.8 1.0 CB D:ARG115 4.5 34.4 1.0 C D:THR179 4.5 31.7 1.0

N.Khadka, E.R.Farquhar, H.E.Hill, W.Shi, J.Von Lintig, P.D.Kiser. Evidence For Distinct Rate-Limiting Steps in the Cleavage of Alkenes By Carotenoid Cleavage Dioxygenases. J.Biol.Chem. V. 294 10596 2019.
ISSN: ESSN 1083-351X
PubMed: 31138651
DOI: 10.1074/JBC.RA119.007535