Fluorine in PDB 7x6m: Crystal Structure of Athppd-Y191058 Complex

All present enzymatic activity of Crystal Structure of Athppd-Y191058 Complex:
1.13.11.27;

The structure of Crystal Structure of Athppd-Y191058 Complex, PDB code: 7x6m was solved by H.-Y.Lin, J.Dong, G.-F.Yang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.73 / 1.82
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	76.63, 83.768, 61.733, 90, 100.34, 90
R / Rfree (%)	18.4 / 21

The structure of Crystal Structure of Athppd-Y191058 Complex also contains other interesting chemical elements:

Cobalt

(Co)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Athppd-Y191058 Complex (pdb code 7x6m). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Athppd-Y191058 Complex, PDB code: 7x6m:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Athppd-Y191058 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Athppd-Y191058 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:40.1 occ:1.00 F30 A:9ZU502 0.0 40.1 1.0 C29 A:9ZU502 1.4 37.0 1.0 F31 A:9ZU502 2.2 39.9 1.0 F32 A:9ZU502 2.2 39.9 1.0 C19 A:9ZU502 2.4 34.7 1.0 N18 A:9ZU502 3.1 34.9 1.0 C22 A:9ZU502 3.1 35.4 1.0 C27 A:9ZU502 3.2 39.3 1.0 N17 A:9ZU502 3.4 29.3 1.0 CD1 A:PHE424 3.6 38.0 1.0 CD2 A:LEU427 3.8 44.8 1.0 C23 A:9ZU502 3.9 37.0 1.0 CE1 A:PHE424 4.0 37.7 1.0 C26 A:9ZU502 4.1 45.1 1.0 CA A:PHE424 4.3 41.6 1.0 C16 A:9ZU502 4.3 31.6 1.0 CG A:PHE424 4.5 37.0 1.0 C13 A:9ZU502 4.6 32.7 1.0 C24 A:9ZU502 4.6 40.1 1.0 CB A:LEU427 4.7 43.1 1.0 C25 A:9ZU502 4.7 40.8 1.0 O A:ASN423 4.7 39.1 1.0 CG A:LEU427 4.8 43.5 1.0 N A:PHE424 4.9 37.1 1.0 CB A:PHE424 4.9 40.0 1.0 O A:PHE424 5.0 43.1 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Athppd-Y191058 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Athppd-Y191058 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:39.9 occ:1.00 F31 A:9ZU502 0.0 39.9 1.0 C29 A:9ZU502 1.4 37.0 1.0 F32 A:9ZU502 2.2 39.9 1.0 F30 A:9ZU502 2.2 40.1 1.0 C19 A:9ZU502 2.4 34.7 1.0 N17 A:9ZU502 2.6 29.3 1.0 O A:ASN423 3.2 39.1 1.0 C A:ASN423 3.5 36.7 1.0 N18 A:9ZU502 3.6 34.9 1.0 CD2 A:LEU427 3.6 44.8 1.0 N A:PHE424 3.7 37.1 1.0 CB A:LEU427 3.8 43.1 1.0 CA A:PHE424 3.8 41.6 1.0 CB A:ASN423 3.8 36.1 1.0 C13 A:9ZU502 3.9 32.7 1.0 C22 A:9ZU502 4.3 35.4 1.0 CA A:ASN423 4.3 37.3 1.0 CD1 A:PHE424 4.3 38.0 1.0 CG A:LEU427 4.3 43.5 1.0 C12 A:9ZU502 4.7 28.2 1.0 CG A:PHE424 4.7 37.0 1.0 C16 A:9ZU502 4.7 31.6 1.0 C A:PHE424 4.8 42.6 1.0 CE1 A:PHE424 4.8 37.7 1.0 CB A:PHE424 4.8 40.0 1.0 O A:PHE424 4.8 43.1 1.0 C23 A:9ZU502 4.9 37.0 1.0 C14 A:9ZU502 4.9 28.8 1.0 C27 A:9ZU502 4.9 39.3 1.0 CG A:ASN423 5.0 35.6 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Athppd-Y191058 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Athppd-Y191058 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:39.9 occ:1.00 F32 A:9ZU502 0.0 39.9 1.0 C29 A:9ZU502 1.4 37.0 1.0 F31 A:9ZU502 2.2 39.9 1.0 F30 A:9ZU502 2.2 40.1 1.0 C19 A:9ZU502 2.3 34.7 1.0 N18 A:9ZU502 2.9 34.9 1.0 C22 A:9ZU502 3.0 35.4 1.0 C23 A:9ZU502 3.0 37.0 1.0 CD2 A:LEU427 3.1 44.8 1.0 N17 A:9ZU502 3.3 29.3 1.0 CE A:MET335 3.8 34.6 1.0 C27 A:9ZU502 3.9 39.3 1.0 C24 A:9ZU502 3.9 40.1 1.0 C16 A:9ZU502 4.2 31.6 1.0 CG A:LEU427 4.4 43.5 1.0 C13 A:9ZU502 4.5 32.7 1.0 CB A:LEU427 4.6 43.1 1.0 C26 A:9ZU502 4.6 45.1 1.0 C25 A:9ZU502 4.6 40.8 1.0 CE2 A:PHE381 4.7 25.8 1.0 CD2 A:PHE381 4.9 28.4 1.0 C14 A:9ZU502 4.9 28.8 1.0

J.Dong, J.Dong, X.H.Yu, Y.C.Yan, J.X.Nan, B.He, B.Q.Ye, W.C.Yang, H.Y.Lin, G.F.Yang. Structural Insights of 4-Hydrophenylpyruvate Dioxygenase Inhibition By Structurally Diverse Small Molecules Adv Agrochem 2022.
ISSN: ESSN 2773-2371
DOI: 10.1016/J.AAC.2022.10.002