Fluorine in PDB 6k30: Binding Pose 2 of 2-CF3 Bound Asqj Complex

The structure of Binding Pose 2 of 2-CF3 Bound Asqj Complex, PDB code: 6k30 was solved by H.J.Liao, N.L.Chan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.62 / 2.68
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	73.224, 118.434, 67.336, 90.00, 90.00, 90.00
R / Rfree (%)	16.7 / 25

The structure of Binding Pose 2 of 2-CF3 Bound Asqj Complex also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Fluorine atom in the Binding Pose 2 of 2-CF3 Bound Asqj Complex (pdb code 6k30). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Binding Pose 2 of 2-CF3 Bound Asqj Complex, PDB code: 6k30:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Binding Pose 2 of 2-CF3 Bound Asqj Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Binding Pose 2 of 2-CF3 Bound Asqj Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:F402 b:0.9 occ:1.00 F81 B:CV3402 0.0 0.9 1.0 C08 B:CV3402 0.9 0.9 1.0 F83 B:CV3402 1.5 0.3 1.0 F82 B:CV3402 1.5 0.4 1.0 C21 B:CV3402 1.9 95.7 1.0 H051 B:CV3402 2.6 85.2 1.0 C05 B:CV3402 2.7 71.0 1.0 C23 B:CV3402 3.2 82.4 1.0 O B:VAL72 3.4 54.0 1.0 H231 B:CV3402 3.5 98.9 1.0 CG1 B:VAL72 3.6 38.8 1.0 C20 B:CV3402 4.1 60.4 1.0 C B:VAL72 4.1 44.5 1.0 CD B:PRO132 4.3 34.8 1.0 CG B:PRO132 4.3 34.5 1.0 CG B:GLN131 4.3 45.9 1.0 NE2 B:GLN131 4.5 58.0 1.0 C04 B:CV3402 4.5 68.3 1.0 CB B:GLN131 4.6 35.8 1.0 CD B:GLN131 4.7 51.9 1.0 CB B:VAL72 4.8 39.0 1.0 H201 B:CV3402 4.8 72.5 1.0 N B:LEU73 4.8 35.1 1.0 C19 B:CV3402 4.8 55.9 1.0 CA B:LEU73 4.8 39.1 1.0 CA B:VAL72 4.9 40.8 1.0

Fluorine binding site 2 out of 3 in the Binding Pose 2 of 2-CF3 Bound Asqj Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Binding Pose 2 of 2-CF3 Bound Asqj Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:F402 b:0.4 occ:1.00 F82 B:CV3402 0.0 0.4 1.0 C08 B:CV3402 0.9 0.9 1.0 F83 B:CV3402 1.5 0.3 1.0 F81 B:CV3402 1.5 0.9 1.0 C21 B:CV3402 1.9 95.7 1.0 C05 B:CV3402 2.7 71.0 1.0 H051 B:CV3402 2.8 85.2 1.0 CG B:GLN131 2.9 45.9 1.0 C23 B:CV3402 3.0 82.4 1.0 CB B:GLN131 3.2 35.8 1.0 H231 B:CV3402 3.2 98.9 1.0 NE2 B:GLN131 3.3 58.0 1.0 CD B:GLN131 3.3 51.9 1.0 CD B:PRO132 3.8 34.8 1.0 CA B:GLN131 3.9 36.1 1.0 CG B:PRO132 4.1 34.5 1.0 C20 B:CV3402 4.1 60.4 1.0 N B:PRO132 4.2 33.1 1.0 OE1 B:GLN131 4.2 48.8 1.0 C04 B:CV3402 4.3 68.3 1.0 C B:GLN131 4.5 32.0 1.0 ND1 B:HIS134 4.7 31.8 1.0 O B:PRO132 4.7 36.9 1.0 C19 B:CV3402 4.7 55.9 1.0 O B:VAL72 4.7 54.0 1.0 CE1 B:HIS134 4.8 36.7 1.0 H201 B:CV3402 4.8 72.5 1.0 CG1 B:VAL72 4.9 38.8 1.0

Fluorine binding site 3 out of 3 in the Binding Pose 2 of 2-CF3 Bound Asqj Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Binding Pose 2 of 2-CF3 Bound Asqj Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:F402 b:0.3 occ:1.00 F83 B:CV3402 0.0 0.3 1.0 C08 B:CV3402 1.0 0.9 1.0 F81 B:CV3402 1.5 0.9 1.0 F82 B:CV3402 1.5 0.4 1.0 C21 B:CV3402 2.0 95.7 1.0 H231 B:CV3402 2.5 98.9 1.0 C23 B:CV3402 2.7 82.4 1.0 NE2 B:GLN131 3.2 58.0 1.0 CG B:GLN131 3.4 45.9 1.0 C05 B:CV3402 3.4 71.0 1.0 O B:VAL72 3.6 54.0 1.0 H051 B:CV3402 3.7 85.2 1.0 CD B:GLN131 3.7 51.9 1.0 CA B:LEU73 4.1 39.1 1.0 CB B:GLN131 4.2 35.8 1.0 C04 B:CV3402 4.2 68.3 1.0 C B:VAL72 4.2 44.5 1.0 CD2 B:LEU73 4.4 52.1 1.0 CG1 B:VAL72 4.5 38.8 1.0 N B:LEU73 4.5 35.1 1.0 N B:SER74 4.6 46.8 1.0 C20 B:CV3402 4.7 60.4 1.0 C B:LEU73 4.7 46.8 1.0 CA B:GLN131 4.8 36.1 1.0 H041 B:CV3402 4.8 81.9 1.0 OE1 B:GLN131 4.8 48.8 1.0 CD B:PRO132 4.9 34.8 1.0 C19 B:CV3402 4.9 55.9 1.0

H.J.Liao, N.L.Chan. Binding Pose 2 of 2-CF3 Bound Asqj Complex J.Am.Chem.Soc. 2020.
ISSN: ESSN 1520-5126