Chlorine in PDB 5u8z: Structure of Fe-CAO1 in Complex with Beta-Fluororesveratrol

The structure of Structure of Fe-CAO1 in Complex with Beta-Fluororesveratrol, PDB code: 5u8z was solved by X.Sui, K.Palczewski, P.D.Kiser, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.28 / 1.90
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	101.037, 101.037, 448.622, 90.00, 90.00, 120.00
R / Rfree (%)	18.2 / 21.3

The structure of Structure of Fe-CAO1 in Complex with Beta-Fluororesveratrol also contains other interesting chemical elements:

Fluorine	(F)	4 atoms
Iron	(Fe)	4 atoms

The binding sites of Chlorine atom in the Structure of Fe-CAO1 in Complex with Beta-Fluororesveratrol (pdb code 5u8z). 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 Fe-CAO1 in Complex with Beta-Fluororesveratrol, PDB code: 5u8z:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Structure of Fe-CAO1 in Complex with Beta-Fluororesveratrol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Fe-CAO1 in Complex with Beta-Fluororesveratrol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl603 b:43.5 occ:1.00 O A:HOH983 2.8 52.4 1.0 NH2 A:ARG112 3.2 43.8 1.0 N A:THR179 3.2 24.2 1.0 O A:HOH1033 3.3 59.5 1.0 CG A:GLU178 3.8 44.5 1.0 O A:THR179 3.8 24.2 1.0 O A:HOH807 3.8 23.0 1.0 NE A:ARG112 3.9 33.0 1.0 CA A:GLU178 3.9 30.0 1.0 CB A:THR179 4.0 27.0 1.0 CZ A:ARG112 4.0 42.2 1.0 CA A:THR179 4.1 24.8 1.0 C A:GLU178 4.1 28.1 1.0 CD A:ARG115 4.1 30.8 1.0 CG A:ARG115 4.2 29.8 1.0 CB A:GLU178 4.3 33.1 1.0 O A:HOH962 4.3 44.8 1.0 OG1 A:THR179 4.4 27.2 1.0 C A:THR179 4.4 25.5 1.0 CB A:ARG115 4.5 24.9 1.0 NE A:ARG115 4.5 29.7 1.0

Chlorine binding site 2 out of 4 in the Structure of Fe-CAO1 in Complex with Beta-Fluororesveratrol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Fe-CAO1 in Complex with Beta-Fluororesveratrol within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl603 b:39.5 occ:1.00 NH2 B:ARG112 3.1 41.6 1.0 O B:HOH1090 3.3 55.4 1.0 N B:THR179 3.3 26.2 1.0 O B:HOH797 3.7 23.3 1.0 NE B:ARG112 3.7 34.5 1.0 CZ B:ARG112 3.9 39.5 1.0 CD B:ARG115 3.9 27.1 1.0 O B:HOH1003 4.0 48.7 1.0 CG B:GLU178 4.0 44.0 1.0 O B:THR179 4.0 25.4 1.0 CA B:GLU178 4.0 30.6 1.0 CB B:THR179 4.1 22.5 1.0 CG B:ARG115 4.1 26.9 1.0 C B:GLU178 4.2 27.3 1.0 CA B:THR179 4.2 25.0 1.0 OG1 B:THR179 4.4 25.1 1.0 O B:HOH1115 4.4 59.2 1.0 NE B:ARG115 4.4 27.0 1.0 CB B:ARG115 4.4 26.1 1.0 CB B:GLU178 4.5 35.5 1.0 C B:THR179 4.6 27.0 1.0 CZ B:ARG115 5.0 27.2 1.0

Chlorine binding site 3 out of 4 in the Structure of Fe-CAO1 in Complex with Beta-Fluororesveratrol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Fe-CAO1 in Complex with Beta-Fluororesveratrol within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl603 b:44.2 occ:1.00 N C:THR179 3.1 26.2 1.0 NH2 C:ARG112 3.2 31.7 1.0 O C:HOH754 3.7 21.1 1.0 CG C:GLU178 3.7 42.5 1.0 O C:THR179 3.7 22.7 1.0 O C:HOH976 3.8 50.0 1.0 CA C:GLU178 3.8 28.1 1.0 CB C:THR179 3.8 27.1 1.0 NE C:ARG112 3.9 33.9 1.0 CA C:THR179 3.9 26.0 1.0 C C:GLU178 3.9 27.1 1.0 CZ C:ARG112 4.0 34.8 1.0 CD C:ARG115 4.1 29.4 1.0 OG1 C:THR179 4.2 26.2 1.0 CG C:ARG115 4.2 29.4 1.0 CB C:GLU178 4.2 34.5 1.0 C C:THR179 4.3 26.5 1.0 CB C:ARG115 4.4 24.4 1.0 NE C:ARG115 4.6 31.3 1.0

Chlorine binding site 4 out of 4 in the Structure of Fe-CAO1 in Complex with Beta-Fluororesveratrol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Fe-CAO1 in Complex with Beta-Fluororesveratrol within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl603 b:38.1 occ:1.00 N D:THR179 3.2 24.5 1.0 NH2 D:ARG112 3.3 33.7 1.0 O D:HOH797 3.7 22.8 1.0 O D:THR179 3.8 24.8 1.0 O D:HOH866 3.9 35.4 1.0 CG D:GLU178 3.9 35.4 1.0 NE D:ARG112 3.9 31.7 1.0 CB D:THR179 4.0 22.1 1.0 CD D:ARG115 4.0 27.4 1.0 CA D:GLU178 4.0 25.1 1.0 CZ D:ARG112 4.1 33.0 1.0 CA D:THR179 4.1 23.6 1.0 C D:GLU178 4.1 22.4 1.0 CG D:ARG115 4.1 27.4 1.0 OG1 D:THR179 4.3 20.9 1.0 CB D:ARG115 4.4 27.0 1.0 C D:THR179 4.4 26.6 1.0 CB D:GLU178 4.4 28.6 1.0 NE D:ARG115 4.5 26.1 1.0 O D:HOH789 4.6 47.6 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