Chlorine in PDB 5u8x: Crystal Structure of Fe-CAO1

The structure of Crystal Structure of Fe-CAO1, PDB code: 5u8x was solved by X.Sui, K.Palczewski, S.Banerjee, P.D.Kiser, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.14 / 2.17
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	100.908, 100.908, 448.815, 90.00, 90.00, 120.00
R / Rfree (%)	17.1 / 20.4

The structure of Crystal Structure of Fe-CAO1 also contains other interesting chemical elements:

Iron

(Fe)

4 atoms

The binding sites of Chlorine atom in the Crystal Structure of Fe-CAO1 (pdb code 5u8x). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Fe-CAO1, PDB code: 5u8x:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Fe-CAO1


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 Fe-CAO1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:50.3 occ:1.00 NH2 A:ARG112 3.1 46.1 1.0 N A:THR179 3.2 28.7 1.0 O A:HOH723 3.8 24.1 1.0 CG A:GLU178 3.8 51.7 1.0 O A:THR179 3.8 26.3 1.0 CB A:THR179 3.9 29.5 1.0 CD A:ARG115 3.9 29.9 1.0 CA A:GLU178 4.0 37.6 1.0 CZ A:ARG112 4.0 44.3 1.0 NE A:ARG112 4.0 39.7 1.0 CA A:THR179 4.0 30.6 1.0 C A:GLU178 4.1 31.3 1.0 CG A:ARG115 4.1 28.4 1.0 O A:HOH745 4.2 48.1 1.0 OG1 A:THR179 4.3 30.3 1.0 CB A:GLU178 4.4 39.0 1.0 C A:THR179 4.4 27.9 1.0 NE A:ARG115 4.4 31.0 1.0 CB A:ARG115 4.4 27.2 1.0 CZ A:ARG115 5.0 28.3 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Fe-CAO1


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 Fe-CAO1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl602 b:45.1 occ:1.00 NH2 B:ARG112 3.0 43.8 1.0 O B:HOH962 3.2 44.9 1.0 N B:THR179 3.4 31.9 1.0 O B:HOH752 3.8 26.3 1.0 CG B:GLU178 3.8 48.7 1.0 CZ B:ARG112 3.9 41.3 1.0 NE B:ARG112 3.9 39.0 1.0 O B:THR179 4.0 27.8 1.0 CA B:GLU178 4.0 36.8 1.0 CD B:ARG115 4.0 33.4 1.0 CB B:THR179 4.1 28.9 1.0 CA B:THR179 4.2 31.2 1.0 CG B:ARG115 4.2 33.1 1.0 C B:GLU178 4.2 31.7 1.0 CB B:GLU178 4.4 39.5 1.0 OG1 B:THR179 4.4 30.0 1.0 NE B:ARG115 4.4 32.5 1.0 C B:THR179 4.5 29.8 1.0 CB B:ARG115 4.5 32.7 1.0 O B:HOH988 4.6 61.6 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Fe-CAO1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Fe-CAO1 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl602 b:51.3 occ:1.00 NH2 C:ARG112 3.0 41.7 1.0 N C:THR179 3.2 29.2 1.0 O C:HOH867 3.6 49.2 1.0 O C:HOH736 3.6 23.4 1.0 CG C:GLU178 3.8 52.6 1.0 O C:THR179 3.9 29.4 1.0 CB C:THR179 3.9 32.8 1.0 CA C:GLU178 3.9 35.1 1.0 CZ C:ARG112 3.9 41.5 1.0 NE C:ARG112 3.9 40.5 1.0 CD C:ARG115 4.0 32.7 1.0 CA C:THR179 4.0 32.1 1.0 C C:GLU178 4.0 31.8 1.0 CG C:ARG115 4.1 32.3 1.0 OG1 C:THR179 4.2 31.9 1.0 CB C:GLU178 4.3 40.7 1.0 C C:THR179 4.4 31.8 1.0 NE C:ARG115 4.5 33.0 1.0 CB C:ARG115 4.5 31.0 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Fe-CAO1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Fe-CAO1 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl602 b:43.9 occ:1.00 NH2 D:ARG112 3.1 44.1 1.0 N D:THR179 3.2 28.3 1.0 O D:HOH898 3.5 49.6 1.0 O D:HOH757 3.7 21.4 1.0 O D:THR179 3.8 32.5 1.0 CB D:THR179 3.8 30.0 1.0 CG D:GLU178 3.8 45.4 1.0 CD D:ARG115 3.9 28.6 1.0 CA D:THR179 4.0 30.8 1.0 CA D:GLU178 4.0 31.4 1.0 NE D:ARG112 4.0 36.8 1.0 CZ D:ARG112 4.0 39.9 1.0 CG D:ARG115 4.0 30.2 1.0 C D:GLU178 4.1 28.2 1.0 OG1 D:THR179 4.2 25.4 1.0 CB D:ARG115 4.3 29.8 1.0 C D:THR179 4.4 29.9 1.0 NE D:ARG115 4.4 30.5 1.0 CB D:GLU178 4.4 35.0 1.0

X.Sui, A.C.Weitz, E.R.Farquhar, M.Badiee, S.Banerjee, J.Von Lintig, G.P.Tochtrop, K.Palczewski, M.P.Hendrich, P.D.Kiser. Structure and Spectroscopy of Alkene-Cleaving Dioxygenases Containing An Atypically Coordinated Non-Heme Iron Center. Biochemistry V. 56 2836 2017.
ISSN: ISSN 1520-4995
PubMed: 28493664
DOI: 10.1021/ACS.BIOCHEM.7B00251