Fluorine in PDB 9j1i: Apo Structure of the F2Y224-FTMOX1 Mutant with Metal Iron

All present enzymatic activity of Apo Structure of the F2Y224-FTMOX1 Mutant with Metal Iron:
1.14.11.38;

The structure of Apo Structure of the F2Y224-FTMOX1 Mutant with Metal Iron, PDB code: 9j1i was solved by X.Y.Wang, J.Wang, W.P.Yan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.08 / 2.11
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	60.443, 45.61, 105.148, 90, 100.02, 90
R / Rfree (%)	17.2 / 21.6

The structure of Apo Structure of the F2Y224-FTMOX1 Mutant with Metal Iron also contains other interesting chemical elements:

Iron	(Fe)	2 atoms
Cobalt	(Co)	1 atom

The binding sites of Fluorine atom in the Apo Structure of the F2Y224-FTMOX1 Mutant with Metal Iron (pdb code 9j1i). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Apo Structure of the F2Y224-FTMOX1 Mutant with Metal Iron, PDB code: 9j1i:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Apo Structure of the F2Y224-FTMOX1 Mutant with Metal Iron


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Apo Structure of the F2Y224-FTMOX1 Mutant with Metal Iron within 5.0Å range: probe atom residue distance (Å) B Occ A:F224 b:38.7 occ:0.57 F1 A:F2Y224 0.0 38.7 0.6 CE1 A:F2Y224 1.4 44.0 1.0 CZ A:F2Y224 2.4 43.4 1.0 CD1 A:F2Y224 2.4 38.3 1.0 OH A:F2Y224 2.8 45.8 1.0 O A:HOH563 3.4 47.3 1.0 CB A:SER151 3.4 36.3 1.0 OG A:SER151 3.4 34.7 1.0 CD2 A:LEU222 3.5 44.6 1.0 CE2 A:F2Y224 3.7 38.4 1.0 CG A:F2Y224 3.7 36.5 1.0 CB A:LEU222 3.8 35.1 1.0 CA A:SER151 4.0 35.8 1.0 OD2 A:ASP131 4.0 45.9 1.0 CD2 A:F2Y224 4.2 38.2 1.0 CD1 A:ILE153 4.3 40.0 1.0 CG1 A:ILE153 4.3 39.0 1.0 CG A:LEU222 4.3 42.7 1.0 O A:ALA223 4.3 34.8 1.0 N A:VAL152 4.5 35.1 1.0 CA A:LEU222 4.6 37.3 1.0 C A:SER151 4.6 35.2 1.0 C A:ALA223 4.7 35.3 1.0 N A:ALA223 4.7 32.0 1.0 F2 A:F2Y224 4.8 42.7 0.6 C A:LEU222 4.8 34.6 1.0 O A:VAL152 4.9 36.1 1.0 CB A:F2Y224 4.9 34.7 1.0 N A:F2Y224 4.9 28.9 1.0

Fluorine binding site 2 out of 4 in the Apo Structure of the F2Y224-FTMOX1 Mutant with Metal Iron


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Apo Structure of the F2Y224-FTMOX1 Mutant with Metal Iron within 5.0Å range: probe atom residue distance (Å) B Occ A:F224 b:42.7 occ:0.58 F2 A:F2Y224 0.0 42.7 0.6 CE2 A:F2Y224 1.4 38.4 1.0 CZ A:F2Y224 2.4 43.4 1.0 CD2 A:F2Y224 2.4 38.2 1.0 OH A:F2Y224 2.7 45.8 1.0 O A:HOH602 3.1 44.2 1.0 O A:HOH585 3.2 43.5 1.0 CE1 A:F2Y224 3.7 44.0 1.0 CG A:F2Y224 3.7 36.5 1.0 CE1 A:PHE115 3.8 41.1 1.0 CZ A:PHE115 3.8 38.2 1.0 CD1 A:F2Y224 4.1 38.3 1.0 F1 A:F2Y224 4.8 38.7 0.6 OG1 A:THR134 4.8 40.8 1.0 O A:HOH600 4.9 35.2 1.0 CB A:F2Y224 4.9 34.7 1.0

Fluorine binding site 3 out of 4 in the Apo Structure of the F2Y224-FTMOX1 Mutant with Metal Iron


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Apo Structure of the F2Y224-FTMOX1 Mutant with Metal Iron within 5.0Å range: probe atom residue distance (Å) B Occ B:F224 b:35.4 occ:0.61 F1 B:F2Y224 0.0 35.4 0.6 CE1 B:F2Y224 1.4 42.6 1.0 CZ B:F2Y224 2.4 41.6 1.0 CD1 B:F2Y224 2.4 37.8 1.0 OH B:F2Y224 2.8 43.9 1.0 OG B:SER151 3.2 34.7 1.0 O B:HOH615 3.2 39.8 1.0 CB B:SER151 3.2 31.5 1.0 CE2 B:F2Y224 3.7 36.1 1.0 CG B:F2Y224 3.7 33.9 1.0 CD2 B:LEU222 3.8 37.6 1.0 OD2 B:ASP131 3.8 36.9 1.0 CA B:SER151 3.9 30.4 1.0 CB B:LEU222 3.9 28.3 1.0 CD2 B:F2Y224 4.2 35.4 1.0 O B:ALA223 4.3 28.4 1.0 CG1 B:ILE153 4.5 32.4 1.0 CG B:LEU222 4.5 34.9 1.0 N B:VAL152 4.5 28.7 1.0 C B:SER151 4.6 29.1 1.0 C B:ALA223 4.7 29.2 1.0 N B:ALA223 4.7 28.0 1.0 CD1 B:ILE153 4.7 30.6 1.0 CA B:LEU222 4.7 27.0 1.0 F2 B:F2Y224 4.8 42.2 0.8 CG B:ASP131 4.8 36.2 1.0 CB B:F2Y224 4.9 30.0 1.0 C B:LEU222 4.9 28.1 1.0 O B:VAL152 5.0 31.8 1.0

Fluorine binding site 4 out of 4 in the Apo Structure of the F2Y224-FTMOX1 Mutant with Metal Iron


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Apo Structure of the F2Y224-FTMOX1 Mutant with Metal Iron within 5.0Å range: probe atom residue distance (Å) B Occ B:F224 b:42.2 occ:0.77 F2 B:F2Y224 0.0 42.2 0.8 CE2 B:F2Y224 1.3 36.1 1.0 CD2 B:F2Y224 2.4 35.4 1.0 CZ B:F2Y224 2.4 41.6 1.0 OH B:F2Y224 2.8 43.9 1.0 O B:HOH670 2.9 37.3 1.0 CG B:F2Y224 3.6 33.9 1.0 CE1 B:F2Y224 3.7 42.6 1.0 CE1 B:PHE115 3.8 33.6 1.0 CZ B:PHE115 3.9 30.8 1.0 CD1 B:F2Y224 4.1 37.8 1.0 OG1 B:THR134 4.4 35.0 1.0 F1 B:F2Y224 4.8 35.4 0.6 O B:HOH605 4.9 29.2 1.0 CB B:F2Y224 4.9 30.0 1.0

X.Wang, L.Yang, S.Wang, J.Wang, K.Li, N.Naowarojna, Y.Ju, K.Ye, Y.Han, W.Yan, X.Liu, L.Zhang, P.Liu. Characterizing Y224 Conformational Flexibility in FTMOX1-Catalysis Using 19 F uc(Nmr) Spectroscopy. Catalysis Science and V. 15 386 2025TECHNOLOGY.
ISSN: ISSN 2044-4753
PubMed: 39669701
DOI: 10.1039/D4CY01077A