Fluorine in PDB 9ji1: CYP105A1 Complexed with Flufenamic Acid (Flf)

All present enzymatic activity of CYP105A1 Complexed with Flufenamic Acid (Flf):
1.14.15.22;

The structure of CYP105A1 Complexed with Flufenamic Acid (Flf), PDB code: 9ji1 was solved by B.Mikami, T.Takita, T.Sakaki, K.Yasuda, M.Wada, K.Yasukawa, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.15 / 1.47
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	52.994, 53.578, 139.097, 90, 90, 90
R / Rfree (%)	15 / 19

The structure of CYP105A1 Complexed with Flufenamic Acid (Flf) also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Fluorine atom in the CYP105A1 Complexed with Flufenamic Acid (Flf) (pdb code 9ji1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the CYP105A1 Complexed with Flufenamic Acid (Flf), PDB code: 9ji1:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the CYP105A1 Complexed with Flufenamic Acid (Flf)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of CYP105A1 Complexed with Flufenamic Acid (Flf) within 5.0Å range: probe atom residue distance (Å) B Occ A:F503 b:30.2 occ:0.75 F1 A:FLF503 0.0 30.2 0.8 C7' A:FLF503 1.3 28.3 0.8 F2 A:FLF503 2.1 32.7 0.8 F3 A:FLF503 2.1 28.5 0.8 C3' A:FLF503 2.4 23.0 0.8 C4' A:FLF503 3.1 23.1 0.8 FE A:HEM501 3.2 15.3 1.0 NA A:HEM501 3.2 14.4 1.0 C2' A:FLF503 3.4 22.9 0.8 CG2 A:THR248 3.6 18.1 1.0 NB A:HEM501 3.6 13.9 1.0 ND A:HEM501 3.6 15.0 1.0 C4A A:HEM501 3.7 15.1 1.0 CB A:ALA244 3.8 16.6 1.0 C1A A:HEM501 3.9 14.4 1.0 NC A:HEM501 4.0 14.8 1.0 C1B A:HEM501 4.0 15.2 1.0 CHB A:HEM501 4.0 14.7 1.0 C4D A:HEM501 4.2 15.8 1.0 C5' A:FLF503 4.3 18.7 0.8 CHA A:HEM501 4.3 15.2 1.0 C1D A:HEM501 4.4 15.0 1.0 C4B A:HEM501 4.5 15.0 1.0 CA A:ALA244 4.6 15.3 1.0 C1' A:FLF503 4.6 24.2 0.8 C4C A:HEM501 4.7 14.7 1.0 C3A A:HEM501 4.7 14.7 1.0 C1C A:HEM501 4.8 13.9 1.0 CHD A:HEM501 4.8 14.9 1.0 C2A A:HEM501 4.8 15.8 1.0 CB A:THR248 4.9 15.5 1.0 C6' A:FLF503 4.9 23.6 0.8 CHC A:HEM501 5.0 16.2 1.0

Fluorine binding site 2 out of 3 in the CYP105A1 Complexed with Flufenamic Acid (Flf)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of CYP105A1 Complexed with Flufenamic Acid (Flf) within 5.0Å range: probe atom residue distance (Å) B Occ A:F503 b:32.7 occ:0.75 F2 A:FLF503 0.0 32.7 0.8 C7' A:FLF503 1.3 28.3 0.8 F3 A:FLF503 2.1 28.5 0.8 F1 A:FLF503 2.1 30.2 0.8 C3' A:FLF503 2.3 23.0 0.8 C4' A:FLF503 2.9 23.1 0.8 C2' A:FLF503 3.5 22.9 0.8 CB A:ALA291 3.6 17.9 1.0 CD1 A:ILE396 3.7 27.4 1.0 C4A A:HEM501 3.9 15.1 1.0 CHB A:HEM501 4.0 14.7 1.0 CG2 A:THR248 4.1 18.1 1.0 NA A:HEM501 4.1 14.4 1.0 C5' A:FLF503 4.2 18.7 0.8 CB A:ALA294 4.2 28.2 1.0 C1B A:HEM501 4.4 15.2 1.0 C3A A:HEM501 4.5 14.7 1.0 NB A:HEM501 4.6 13.9 1.0 C1' A:FLF503 4.6 24.2 0.8 C1A A:HEM501 4.7 14.4 1.0 CA A:ALA291 4.8 16.4 1.0 FE A:HEM501 4.9 15.3 1.0 C6' A:FLF503 4.9 23.6 0.8 C2A A:HEM501 4.9 15.8 1.0 CG1 A:ILE396 4.9 21.6 1.0

Fluorine binding site 3 out of 3 in the CYP105A1 Complexed with Flufenamic Acid (Flf)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of CYP105A1 Complexed with Flufenamic Acid (Flf) within 5.0Å range: probe atom residue distance (Å) B Occ A:F503 b:28.5 occ:0.75 F3 A:FLF503 0.0 28.5 0.8 C7' A:FLF503 1.3 28.3 0.8 F2 A:FLF503 2.1 32.7 0.8 F1 A:FLF503 2.1 30.2 0.8 C3' A:FLF503 2.4 23.0 0.8 C2' A:FLF503 2.7 22.9 0.8 C1A A:HEM501 3.5 14.4 1.0 NA A:HEM501 3.6 14.4 1.0 C4' A:FLF503 3.6 23.1 0.8 CB A:ALA294 3.8 28.2 1.0 CD1 A:ILE96 3.9 19.8 1.0 CHA A:HEM501 3.9 15.2 1.0 C4A A:HEM501 3.9 15.1 1.0 C2A A:HEM501 4.0 15.8 1.0 C1' A:FLF503 4.1 24.2 0.8 C4D A:HEM501 4.2 15.8 1.0 C3A A:HEM501 4.2 14.7 1.0 ND A:HEM501 4.3 15.0 1.0 CBA A:HEM501 4.4 19.4 1.0 FE A:HEM501 4.5 15.3 1.0 CHB A:HEM501 4.6 14.7 1.0 C5' A:FLF503 4.7 18.7 0.8 CAA A:HEM501 4.8 17.4 1.0 N A:FLF503 4.9 25.6 0.8 C6' A:FLF503 4.9 23.6 0.8 C3D A:HEM501 5.0 17.1 1.0

T.Takita, M.Wada, M.Yamagata, S.Kamata, K.Mizutani, Y.Yogo, M.Hamada, K.Yasuda, B.Mikami, T.Sakaki, K.Yasukawa. Structure-Function Analysis of Streptomyces Griseolus CYP105A1 in the Metabolism of Nonsteroidal Anti-Inflammatory Drugs. Biochemistry V. 64 468 2025.
ISSN: ISSN 0006-2960
PubMed: 39752145
DOI: 10.1021/ACS.BIOCHEM.4C00652