Iron 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
Chlorine	(Cl)	4 atoms

The binding sites of Iron 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 Iron atom.
In total 4 binding sites of Iron where determined in the Structure of Fe-CAO1 in Complex with Beta-Fluororesveratrol, PDB code: 5u8z:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron 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 Iron with other atoms in the Fe 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:Fe601 b:27.7 occ:1.00 O A:HOH873 2.0 21.7 0.5 NE2 A:HIS197 2.2 28.2 1.0 NE2 A:HIS248 2.2 30.1 1.0 NE2 A:HIS313 2.2 31.5 1.0 NE2 A:HIS510 2.2 25.6 1.0 CE1 A:HIS197 3.0 30.0 1.0 CD2 A:HIS510 3.1 24.4 1.0 CE1 A:HIS248 3.1 33.4 1.0 CD2 A:HIS313 3.1 31.2 1.0 CD2 A:HIS248 3.2 31.5 1.0 CE1 A:HIS313 3.2 28.8 1.0 CE1 A:HIS510 3.2 25.1 1.0 CD2 A:HIS197 3.3 28.7 1.0 F A:83D602 3.9 48.4 1.0 ND1 A:HIS197 4.2 27.6 1.0 CG A:HIS510 4.2 24.0 1.0 ND1 A:HIS248 4.2 30.8 1.0 ND1 A:HIS510 4.2 25.4 1.0 CG2 A:THR151 4.3 30.4 1.0 ND1 A:HIS313 4.3 35.2 1.0 CG A:HIS248 4.3 29.4 1.0 CG A:HIS313 4.3 30.8 1.0 CG A:HIS197 4.3 28.6 1.0 C4 A:83D602 4.4 44.2 1.0 C1 A:83D602 4.7 44.6 1.0 C2 A:83D602 4.7 44.2 1.0 C3 A:83D602 4.7 40.2 1.0

Iron 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 Iron with other atoms in the Fe 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:Fe601 b:28.4 occ:1.00 NE2 B:HIS510 2.2 29.1 1.0 NE2 B:HIS197 2.2 25.5 1.0 NE2 B:HIS313 2.2 22.8 1.0 NE2 B:HIS248 2.2 26.8 1.0 CE1 B:HIS197 3.0 25.5 1.0 CD2 B:HIS510 3.0 30.5 1.0 CD2 B:HIS313 3.1 24.8 1.0 CE1 B:HIS510 3.1 30.3 1.0 CE1 B:HIS248 3.2 24.6 1.0 CE1 B:HIS313 3.2 26.7 1.0 CD2 B:HIS248 3.2 28.3 1.0 CD2 B:HIS197 3.3 23.7 1.0 F B:83D602 3.4 51.2 1.0 ND1 B:HIS197 4.2 25.4 1.0 CG B:HIS510 4.2 31.7 1.0 ND1 B:HIS510 4.2 29.9 1.0 C4 B:83D602 4.2 42.5 1.0 ND1 B:HIS248 4.3 25.7 1.0 ND1 B:HIS313 4.3 23.0 1.0 CG B:HIS313 4.3 22.9 1.0 CG B:HIS248 4.3 27.6 1.0 CG B:HIS197 4.3 26.0 1.0 CG2 B:THR151 4.3 25.4 1.0 C3 B:83D602 4.6 35.1 1.0 C2 B:83D602 4.6 33.1 1.0 C1 B:83D602 4.7 32.2 1.0

Iron 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 Iron with other atoms in the Fe 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:Fe601 b:28.2 occ:1.00 O C:HOH802 1.9 24.8 0.5 NE2 C:HIS313 2.1 28.2 1.0 NE2 C:HIS197 2.1 28.5 1.0 NE2 C:HIS510 2.2 34.5 1.0 NE2 C:HIS248 2.2 25.2 1.0 CE1 C:HIS197 2.9 27.5 1.0 CD2 C:HIS313 3.1 28.8 1.0 CD2 C:HIS510 3.1 31.2 1.0 CE1 C:HIS313 3.1 30.9 1.0 CE1 C:HIS510 3.1 37.2 1.0 CD2 C:HIS248 3.2 27.2 1.0 CE1 C:HIS248 3.2 27.3 1.0 CD2 C:HIS197 3.2 29.2 1.0 F C:83D602 3.6 52.0 1.0 ND1 C:HIS197 4.1 29.0 1.0 CG C:HIS510 4.2 32.5 1.0 ND1 C:HIS510 4.2 30.7 1.0 CG C:HIS313 4.2 28.6 1.0 ND1 C:HIS313 4.2 31.8 1.0 ND1 C:HIS248 4.3 28.6 1.0 C4 C:83D602 4.3 40.1 1.0 CG C:HIS197 4.3 27.8 1.0 CG C:HIS248 4.3 26.5 1.0 CG2 C:THR151 4.4 26.2 1.0 C2 C:83D602 4.6 37.7 1.0 C3 C:83D602 4.6 38.0 1.0 C1 C:83D602 4.7 39.7 1.0

Iron 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 Iron with other atoms in the Fe 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:Fe601 b:26.4 occ:1.00 O D:HOH721 1.8 28.7 0.5 NE2 D:HIS197 2.1 28.9 1.0 NE2 D:HIS313 2.2 24.7 1.0 NE2 D:HIS248 2.2 30.0 1.0 NE2 D:HIS510 2.2 28.4 1.0 CE1 D:HIS197 3.0 27.0 1.0 CD2 D:HIS510 3.1 26.3 1.0 CD2 D:HIS313 3.1 23.0 1.0 CE1 D:HIS248 3.1 28.9 1.0 CD2 D:HIS248 3.2 28.4 1.0 CE1 D:HIS313 3.2 23.4 1.0 CE1 D:HIS510 3.2 27.0 1.0 CD2 D:HIS197 3.2 27.1 1.0 F D:83D602 3.6 42.4 1.0 ND1 D:HIS197 4.1 28.9 1.0 CG D:HIS510 4.2 25.1 1.0 ND1 D:HIS510 4.2 26.6 1.0 ND1 D:HIS248 4.2 28.6 1.0 ND1 D:HIS313 4.3 24.9 1.0 CG D:HIS313 4.3 24.1 1.0 C4 D:83D602 4.3 40.1 1.0 CG D:HIS248 4.3 29.5 1.0 CG D:HIS197 4.3 26.9 1.0 CG2 D:THR151 4.3 23.3 1.0 C3 D:83D602 4.7 32.3 1.0 C2 D:83D602 4.7 34.9 1.0 C1 D:83D602 4.7 34.3 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