Fluorine in PDB 8whp: Crystal Structure of Athppd-YH201042 Complex

All present enzymatic activity of Crystal Structure of Athppd-YH201042 Complex:
1.13.11.27;

The structure of Crystal Structure of Athppd-YH201042 Complex, PDB code: 8whp was solved by G.-F.Yang, H.-Y.Lin, J.Dong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.33 / 1.92
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	76.669, 83.815, 61.747, 90, 100.82, 90
R / Rfree (%)	17.5 / 20.5

The structure of Crystal Structure of Athppd-YH201042 Complex also contains other interesting chemical elements:

Cobalt

(Co)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Athppd-YH201042 Complex (pdb code 8whp). 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-YH201042 Complex, PDB code: 8whp:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Athppd-YH201042 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-YH201042 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:54.7 occ:1.00 F29 A:WI0502 0.0 54.7 1.0 C28 A:WI0502 1.4 56.2 1.0 F30 A:WI0502 2.2 55.8 1.0 F31 A:WI0502 2.3 50.5 1.0 C08 A:WI0502 2.4 52.6 1.0 C11 A:WI0502 3.0 56.8 1.0 N09 A:WI0502 3.1 56.7 1.0 N07 A:WI0502 3.5 44.9 1.0 CD2 A:LEU427 3.6 59.7 1.0 CD2 A:PHE424 3.8 55.8 1.0 CE2 A:PHE424 4.1 56.6 1.0 C16 A:WI0502 4.4 60.8 1.0 C10 A:WI0502 4.5 50.0 1.0 CB A:LEU427 4.7 61.0 1.0 CA A:PHE424 4.7 54.3 1.0 CG A:LEU427 4.8 58.5 1.0 C04 A:WI0502 4.8 46.9 1.0 CG A:PHE424 4.8 55.6 1.0 O A:ASN423 5.0 48.3 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Athppd-YH201042 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-YH201042 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:55.8 occ:1.00 F30 A:WI0502 0.0 55.8 1.0 C28 A:WI0502 1.4 56.2 1.0 F31 A:WI0502 2.2 50.5 1.0 F29 A:WI0502 2.2 54.7 1.0 C08 A:WI0502 2.3 52.6 1.0 N07 A:WI0502 2.5 44.9 1.0 O A:ASN423 3.2 48.3 1.0 C A:ASN423 3.5 54.0 1.0 CD2 A:LEU427 3.7 59.7 1.0 N09 A:WI0502 3.8 56.7 1.0 N A:PHE424 3.8 50.9 1.0 CB A:LEU427 3.8 61.0 1.0 CA A:PHE424 3.9 54.3 1.0 C04 A:WI0502 4.0 46.9 1.0 CB A:ASN423 4.0 46.4 1.0 CD2 A:PHE424 4.2 55.8 1.0 CG A:LEU427 4.4 58.5 1.0 C11 A:WI0502 4.4 56.8 1.0 CA A:ASN423 4.4 50.3 1.0 CG A:PHE424 4.6 55.6 1.0 CE2 A:PHE424 4.6 56.6 1.0 C03 A:WI0502 4.8 43.1 1.0 CB A:PHE424 4.8 58.5 1.0 C10 A:WI0502 4.9 50.0 1.0 C A:PHE424 4.9 58.5 1.0 C05 A:WI0502 5.0 44.5 1.0 O A:PHE424 5.0 58.8 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Athppd-YH201042 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-YH201042 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:50.5 occ:1.00 F31 A:WI0502 0.0 50.5 1.0 C28 A:WI0502 1.4 56.2 1.0 F30 A:WI0502 2.2 55.8 1.0 F29 A:WI0502 2.3 54.7 1.0 C08 A:WI0502 2.3 52.6 1.0 N09 A:WI0502 3.1 56.7 1.0 O A:HOH762 3.2 49.6 1.0 CD2 A:LEU427 3.2 59.7 1.0 C11 A:WI0502 3.3 56.8 1.0 N07 A:WI0502 3.3 44.9 1.0 C16 A:WI0502 4.0 60.8 1.0 C10 A:WI0502 4.4 50.0 1.0 CG A:LEU427 4.5 58.5 1.0 C04 A:WI0502 4.6 46.9 1.0 CB A:LEU427 4.7 61.0 1.0 CD1 A:LEU368 4.8 44.5 1.0 CE1 A:PHE381 4.8 33.1 1.0 CG A:LEU368 5.0 45.2 1.0 CD1 A:PHE381 5.0 32.6 1.0

G.-F.Yang, H.-Y.Lin, J.Dong. Crystal Structure of Athppd-YH201042 Complex To Be Published.