Fluorine in PDB 7x5u: Crystal Structure of Athppd-Diketonitrile Complex

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

The structure of Crystal Structure of Athppd-Diketonitrile Complex, PDB code: 7x5u 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)	28.43 / 1.60
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	76.66, 83.852, 62.052, 90, 100.17, 90
R / Rfree (%)	18.7 / 20.8

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

Cobalt

(Co)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Athppd-Diketonitrile Complex (pdb code 7x5u). 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-Diketonitrile Complex, PDB code: 7x5u:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Athppd-Diketonitrile 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-Diketonitrile Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:36.5 occ:1.00 F12 A:9R6502 0.0 36.5 1.0 C11 A:9R6502 1.4 37.4 1.0 F14 A:9R6502 2.2 39.5 1.0 F13 A:9R6502 2.3 39.5 1.0 C7 A:9R6502 2.3 37.0 1.0 C6 A:9R6502 2.8 34.3 1.0 CD1 A:LEU427 3.4 40.5 1.0 CD1 A:LEU368 3.4 37.7 1.0 C8 A:9R6502 3.5 34.1 1.0 CB A:ASN423 3.5 36.0 1.0 CE1 A:PHE381 3.7 27.8 1.0 C5 A:9R6502 4.1 33.6 1.0 O A:ASN423 4.3 43.7 1.0 OE1 A:GLN379 4.3 28.2 1.0 C A:ASN423 4.3 40.2 1.0 CG A:ASN423 4.4 34.5 1.0 CZ A:PHE381 4.6 30.9 1.0 CG A:LEU427 4.6 44.1 1.0 CG A:LEU368 4.6 37.2 1.0 CA A:ASN423 4.6 39.4 1.0 CD1 A:PHE381 4.6 29.0 1.0 C9 A:9R6502 4.6 32.9 1.0 ND2 A:ASN423 4.7 31.4 1.0 CD2 A:LEU368 4.7 40.8 1.0 N A:PHE424 4.8 40.3 1.0 CM A:MPD503 4.8 53.1 1.0 O A:GLY420 4.9 34.5 1.0 C3 A:9R6502 4.9 32.1 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Athppd-Diketonitrile 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-Diketonitrile Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:39.5 occ:1.00 F13 A:9R6502 0.0 39.5 1.0 C11 A:9R6502 1.4 37.4 1.0 F14 A:9R6502 2.2 39.5 1.0 F12 A:9R6502 2.3 36.5 1.0 C7 A:9R6502 2.4 37.0 1.0 C8 A:9R6502 2.7 34.1 1.0 CM A:MPD503 3.3 53.1 1.0 C6 A:9R6502 3.6 34.3 1.0 CD1 A:LEU427 3.7 40.5 1.0 CE2 A:PHE424 3.9 40.4 1.0 C1 A:MPD503 4.0 52.4 1.0 C2 A:MPD503 4.0 52.5 1.0 O2 A:MPD503 4.1 48.8 1.0 C9 A:9R6502 4.1 32.9 1.0 CD2 A:PHE424 4.1 40.6 1.0 CZ A:PHE424 4.4 38.3 1.0 CE1 A:PHE381 4.4 27.8 1.0 O16 A:9R6502 4.5 36.9 1.0 C5 A:9R6502 4.8 33.6 1.0 CG A:PHE424 4.8 40.5 1.0 CD1 A:PHE381 5.0 29.0 1.0 C3 A:9R6502 5.0 32.1 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Athppd-Diketonitrile 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-Diketonitrile Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:39.5 occ:1.00 F14 A:9R6502 0.0 39.5 1.0 C11 A:9R6502 1.4 37.4 1.0 F12 A:9R6502 2.2 36.5 1.0 F13 A:9R6502 2.2 39.5 1.0 C7 A:9R6502 2.4 37.0 1.0 N A:PHE424 3.0 40.3 1.0 C6 A:9R6502 3.0 34.3 1.0 C A:ASN423 3.1 40.2 1.0 O A:ASN423 3.3 43.7 1.0 CA A:PHE424 3.4 42.8 1.0 CD2 A:PHE424 3.4 40.6 1.0 C8 A:9R6502 3.5 34.1 1.0 CG A:PHE424 3.5 40.5 1.0 CB A:ASN423 3.5 36.0 1.0 CE2 A:PHE424 3.7 40.4 1.0 CD1 A:LEU427 3.8 40.5 1.0 CD1 A:PHE424 3.8 40.4 1.0 CA A:ASN423 3.9 39.4 1.0 CB A:PHE424 4.0 42.7 1.0 CZ A:PHE424 4.0 38.3 1.0 CE1 A:PHE424 4.1 40.4 1.0 O A:GLY420 4.3 34.5 1.0 C5 A:9R6502 4.3 33.6 1.0 N A:ASN423 4.5 38.4 1.0 C9 A:9R6502 4.6 32.9 1.0 C A:PHE424 4.7 44.1 1.0 CG A:LEU427 4.8 44.1 1.0 CG A:ASN423 4.9 34.5 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