Fluorine in PDB 8qtj: Crystal Structure of Cbl-B in Complex with An Allosteric Inhibitor (Compound 30)

The structure of Crystal Structure of Cbl-B in Complex with An Allosteric Inhibitor (Compound 30), PDB code: 8qtj was solved by M.Schimpl, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	16.77 / 1.52
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.127, 75.159, 98.033, 90, 90, 90
R / Rfree (%)	20.4 / 23.2

The structure of Crystal Structure of Cbl-B in Complex with An Allosteric Inhibitor (Compound 30) also contains other interesting chemical elements:

Zinc	(Zn)	2 atoms
Sodium	(Na)	1 atom

The binding sites of Fluorine atom in the Crystal Structure of Cbl-B in Complex with An Allosteric Inhibitor (Compound 30) (pdb code 8qtj). 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 Cbl-B in Complex with An Allosteric Inhibitor (Compound 30), PDB code: 8qtj:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Cbl-B in Complex with An Allosteric Inhibitor (Compound 30)


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 Cbl-B in Complex with An Allosteric Inhibitor (Compound 30) within 5.0Å range: probe atom residue distance (Å) B Occ A:F504 b:24.9 occ:1.00 F2 A:WUI504 0.0 24.9 1.0 C19 A:WUI504 1.3 24.3 1.0 F1 A:WUI504 2.1 26.0 1.0 F A:WUI504 2.1 24.0 1.0 C17 A:WUI504 2.3 21.8 1.0 O A:ARG141 3.0 22.9 1.0 C18 A:WUI504 3.1 20.6 1.0 CG A:LYS145 3.2 19.8 1.0 C16 A:WUI504 3.3 22.0 1.0 N A:LYS145 3.3 19.1 1.0 CG2 A:THR144 3.4 24.5 1.0 CB A:THR144 3.4 24.5 1.0 C A:THR144 3.8 20.5 1.0 CA A:LYS145 3.9 18.6 1.0 CG A:ARG141 4.0 29.9 1.0 C A:ARG141 4.0 23.9 1.0 CB A:LYS145 4.1 18.7 1.0 CA A:THR144 4.2 22.4 1.0 C14 A:WUI504 4.3 19.8 1.0 CE A:LYS145 4.3 20.1 1.0 CD A:LYS145 4.4 20.9 1.0 O A:THR144 4.4 20.4 1.0 N3 A:WUI504 4.5 21.6 1.0 CA A:ARG141 4.6 25.4 1.0 OG1 A:THR144 4.6 26.3 1.0 CD1 A:LEU148 4.8 22.1 1.0 N A:THR144 4.8 22.7 1.0 CB A:ARG141 4.9 26.9 1.0 O A:MET366 4.9 22.1 1.0 O A:HOH741 5.0 49.0 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Cbl-B in Complex with An Allosteric Inhibitor (Compound 30)


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 Cbl-B in Complex with An Allosteric Inhibitor (Compound 30) within 5.0Å range: probe atom residue distance (Å) B Occ A:F504 b:24.0 occ:1.00 F A:WUI504 0.0 24.0 1.0 C19 A:WUI504 1.3 24.3 1.0 F2 A:WUI504 2.1 24.9 1.0 F1 A:WUI504 2.2 26.0 1.0 C17 A:WUI504 2.4 21.8 1.0 C18 A:WUI504 2.9 20.6 1.0 CZ A:ARG141 3.5 34.6 1.0 C16 A:WUI504 3.5 22.0 1.0 NE A:ARG141 3.5 33.0 1.0 CG A:ARG141 3.5 29.9 1.0 CE A:LYS145 3.6 20.1 1.0 NH2 A:ARG141 3.6 33.0 1.0 CG A:LYS145 3.8 19.8 1.0 CG A:MET366 4.0 26.7 1.0 NH1 A:ARG141 4.0 32.9 1.0 O A:MET366 4.0 22.1 1.0 CA A:MET366 4.0 22.1 1.0 CD A:ARG141 4.1 31.3 1.0 C14 A:WUI504 4.2 19.8 1.0 CB A:MET366 4.2 23.5 1.0 CD A:LYS145 4.3 20.9 1.0 O A:ARG141 4.3 22.9 1.0 C A:MET366 4.5 22.0 1.0 N3 A:WUI504 4.6 21.6 1.0 SD A:MET366 4.7 31.1 1.0 NZ A:LYS145 4.7 18.2 1.0 OE1 A:GLU365 4.7 36.4 1.0 OE2 A:GLU365 4.8 40.0 1.0 CB A:ARG141 4.9 26.9 1.0 C A:ARG141 4.9 23.9 1.0 C15 A:WUI504 5.0 19.8 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Cbl-B in Complex with An Allosteric Inhibitor (Compound 30)


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 Cbl-B in Complex with An Allosteric Inhibitor (Compound 30) within 5.0Å range: probe atom residue distance (Å) B Occ A:F504 b:26.0 occ:1.00 F1 A:WUI504 0.0 26.0 1.0 C19 A:WUI504 1.3 24.3 1.0 F2 A:WUI504 2.1 24.9 1.0 F A:WUI504 2.2 24.0 1.0 C17 A:WUI504 2.4 21.8 1.0 C16 A:WUI504 2.7 22.0 1.0 NH1 A:ARG141 3.2 32.9 1.0 CZ A:ARG141 3.5 34.6 1.0 CG A:ARG141 3.6 29.9 1.0 C18 A:WUI504 3.7 20.6 1.0 CG2 A:THR144 3.9 24.5 1.0 NH2 A:ARG141 3.9 33.0 1.0 NE A:ARG141 4.0 33.0 1.0 N3 A:WUI504 4.1 21.6 1.0 O A:HOH741 4.1 49.0 1.0 CB A:THR144 4.2 24.5 1.0 O A:ARG141 4.3 22.9 1.0 CD A:ARG141 4.3 31.3 1.0 CA A:ARG141 4.7 25.4 1.0 CB A:ARG141 4.7 26.9 1.0 C14 A:WUI504 4.7 19.8 1.0 C22 A:WUI504 4.8 25.7 1.0 C21 A:WUI504 4.8 24.5 1.0 OG1 A:THR144 4.9 26.3 1.0 C A:ARG141 4.9 23.9 1.0 C20 A:WUI504 5.0 22.8 1.0 C15 A:WUI504 5.0 19.8 1.0

A.M.Mfuh, M.Schimpl. N/A N/A.