Fluorine 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:

Iron	(Fe)	4 atoms
Chlorine	(Cl)	4 atoms

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

Fluorine 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 Fluorine with other atoms in the F 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:F602 b:48.4 occ:1.00 F A:83D602 0.0 48.4 1.0 C4 A:83D602 1.3 44.2 1.0 O A:HOH873 2.2 21.7 0.5 C3 A:83D602 2.2 40.2 1.0 C5 A:83D602 2.4 41.7 1.0 C2 A:83D602 2.7 44.2 1.0 C10 A:83D602 2.7 38.4 1.0 C11 A:83D602 2.9 45.4 1.0 CD2 A:LEU509 3.3 29.9 1.0 CE1 A:PHE91 3.6 31.4 1.0 C6 A:83D602 3.7 38.2 1.0 C1 A:83D602 3.9 44.6 1.0 NE2 A:HIS248 3.9 30.1 1.0 FE A:FE2601 3.9 27.7 1.0 CZ A:PHE91 3.9 31.1 1.0 CE1 A:HIS248 4.0 33.4 1.0 C12 A:83D602 4.1 48.1 1.0 C9 A:83D602 4.1 38.9 1.0 CD1 A:PHE91 4.3 29.7 1.0 CD1 A:LEU509 4.3 26.1 1.0 CG A:LEU509 4.4 26.5 1.0 CE1 A:HIS313 4.6 28.8 1.0 CG2 A:THR151 4.6 30.4 1.0 NE2 A:HIS313 4.7 31.5 1.0 NE2 A:HIS510 4.8 25.6 1.0 C7 A:83D602 4.8 40.5 1.0 O2 A:83D602 4.8 55.0 1.0 CD2 A:HIS248 4.8 31.5 1.0 C A:83D602 4.8 45.7 1.0 CE2 A:PHE91 4.8 31.4 1.0 ND1 A:HIS248 4.9 30.8 1.0 C13 A:83D602 4.9 45.9 1.0 C8 A:83D602 5.0 36.4 1.0

Fluorine 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 Fluorine with other atoms in the F 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:F602 b:51.2 occ:1.00 F B:83D602 0.0 51.2 1.0 C4 B:83D602 1.4 42.5 1.0 C3 B:83D602 2.3 35.1 1.0 C5 B:83D602 2.4 36.9 1.0 C2 B:83D602 2.8 33.1 1.0 C10 B:83D602 2.8 35.7 1.0 C11 B:83D602 3.1 35.8 1.0 FE B:FE2601 3.4 28.4 1.0 NE2 B:HIS248 3.4 26.8 1.0 CE1 B:HIS248 3.5 24.6 1.0 CD2 B:LEU509 3.5 30.4 1.0 C6 B:83D602 3.7 35.1 1.0 C1 B:83D602 3.9 32.2 1.0 CE1 B:PHE91 4.1 30.9 1.0 C9 B:83D602 4.2 38.3 1.0 CG2 B:THR151 4.2 25.4 1.0 NE2 B:HIS510 4.3 29.1 1.0 C12 B:83D602 4.3 37.0 1.0 NE2 B:HIS313 4.4 22.8 1.0 CE1 B:HIS313 4.4 26.7 1.0 CZ B:PHE91 4.4 30.1 1.0 CD2 B:HIS248 4.4 28.3 1.0 CD1 B:LEU509 4.4 28.0 1.0 CG B:LEU509 4.5 30.2 1.0 ND1 B:HIS248 4.5 25.7 1.0 CD1 B:PHE91 4.7 29.2 1.0 CD2 B:HIS510 4.8 30.5 1.0 C7 B:83D602 4.8 34.3 1.0 C B:83D602 4.9 32.3 1.0 CG B:HIS248 5.0 27.6 1.0

Fluorine 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 Fluorine with other atoms in the F 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:F602 b:52.0 occ:1.00 F C:83D602 0.0 52.0 1.0 C4 C:83D602 1.3 40.1 1.0 O C:HOH802 2.2 24.8 0.5 C3 C:83D602 2.2 38.0 1.0 C5 C:83D602 2.4 38.1 1.0 C2 C:83D602 2.7 37.7 1.0 C10 C:83D602 2.8 37.6 1.0 C11 C:83D602 2.9 38.6 1.0 CD2 C:LEU509 3.5 24.8 1.0 NE2 C:HIS248 3.6 25.2 1.0 FE C:FE2601 3.6 28.2 1.0 C6 C:83D602 3.7 36.3 1.0 CE1 C:HIS248 3.7 27.3 1.0 C1 C:83D602 3.8 39.7 1.0 CE1 C:PHE91 3.9 29.1 1.0 C12 C:83D602 4.1 40.8 1.0 CZ C:PHE91 4.1 30.3 1.0 C9 C:83D602 4.2 34.8 1.0 CE1 C:HIS313 4.4 30.9 1.0 CD1 C:LEU509 4.4 28.1 1.0 NE2 C:HIS313 4.4 28.2 1.0 CG2 C:THR151 4.4 26.2 1.0 NE2 C:HIS510 4.5 34.5 1.0 CG C:LEU509 4.5 26.5 1.0 CD2 C:HIS248 4.5 27.2 1.0 CD1 C:PHE91 4.6 29.6 1.0 ND1 C:HIS248 4.7 28.6 1.0 O2 C:83D602 4.8 49.4 1.0 C7 C:83D602 4.8 36.0 1.0 C C:83D602 4.8 37.6 1.0 C13 C:83D602 4.9 39.6 1.0 CE2 C:PHE91 4.9 31.2 1.0 CD2 C:HIS510 5.0 31.2 1.0

Fluorine 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 Fluorine with other atoms in the F 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:F602 b:42.4 occ:1.00 F D:83D602 0.0 42.4 1.0 C4 D:83D602 1.4 40.1 1.0 O D:HOH721 2.0 28.7 0.5 C3 D:83D602 2.2 32.3 1.0 C5 D:83D602 2.4 34.8 1.0 C2 D:83D602 2.7 34.9 1.0 C10 D:83D602 2.8 35.0 1.0 C11 D:83D602 3.0 35.8 1.0 CD2 D:LEU509 3.5 23.2 1.0 NE2 D:HIS248 3.6 30.0 1.0 FE D:FE2601 3.6 26.4 1.0 C6 D:83D602 3.7 33.3 1.0 CE1 D:HIS248 3.7 28.9 1.0 C1 D:83D602 3.8 34.3 1.0 CE1 D:PHE91 4.0 35.6 1.0 C12 D:83D602 4.2 39.8 1.0 C9 D:83D602 4.2 35.1 1.0 CE1 D:HIS313 4.3 23.4 1.0 CZ D:PHE91 4.3 37.2 1.0 NE2 D:HIS313 4.4 24.7 1.0 NE2 D:HIS510 4.4 28.4 1.0 CD1 D:LEU509 4.5 23.7 1.0 CD2 D:HIS248 4.5 28.4 1.0 CG2 D:THR151 4.5 23.3 1.0 CG D:LEU509 4.6 23.2 1.0 CD1 D:PHE91 4.7 35.1 1.0 ND1 D:HIS248 4.7 28.6 1.0 C D:83D602 4.8 36.5 1.0 C7 D:83D602 4.8 32.6 1.0 O2 D:83D602 5.0 49.0 1.0 C13 D:83D602 5.0 36.6 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