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

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

Resolution Low / High (Å)	41.45 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.65, 74.92, 98.58, 90, 90, 90
R / Rfree (%)	22.3 / 26

The structure of Crystal Structure of Cbl-B in Complex with An Allosteric Inhibitor (Compound 8) also contains other interesting chemical elements:

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

The binding sites of Fluorine atom in the Crystal Structure of Cbl-B in Complex with An Allosteric Inhibitor (Compound 8) (pdb code 8qth). 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 8), PDB code: 8qth:
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 8)


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 8) within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:63.3 occ:1.00 F2 A:WX0501 0.0 63.3 1.0 C19 A:WX0501 1.3 62.2 1.0 F1 A:WX0501 2.1 62.5 1.0 F A:WX0501 2.1 62.6 1.0 C18 A:WX0501 2.3 60.4 1.0 C17 A:WX0501 2.8 60.2 1.0 NH1 A:ARG141 3.2 85.2 1.0 CG A:ARG141 3.4 76.4 1.0 CG2 A:THR144 3.5 65.0 1.0 CB A:THR144 3.6 65.1 1.0 O A:ARG141 3.6 69.1 1.0 C13 A:WX0501 3.7 58.7 1.0 CZ A:ARG141 3.8 85.4 1.0 CA A:ARG141 3.9 70.3 1.0 CD A:ARG141 3.9 80.8 1.0 NE A:ARG141 4.0 84.2 1.0 N1 A:WX0501 4.1 59.7 1.0 CB A:ARG141 4.2 72.0 1.0 C A:ARG141 4.2 68.5 1.0 OG1 A:THR144 4.2 67.3 1.0 C14 A:WX0501 4.5 58.9 1.0 C12 A:WX0501 4.6 56.3 1.0 NH2 A:ARG141 4.6 84.7 1.0 CA A:THR144 4.8 62.8 1.0 CG A:LYS145 4.9 53.9 1.0 N A:LYS145 4.9 58.8 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Cbl-B in Complex with An Allosteric Inhibitor (Compound 8)


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 8) within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:62.6 occ:1.00 F A:WX0501 0.0 62.6 1.0 C19 A:WX0501 1.3 62.2 1.0 F1 A:WX0501 2.1 62.5 1.0 F2 A:WX0501 2.1 63.3 1.0 C18 A:WX0501 2.3 60.4 1.0 CZ A:ARG141 2.9 85.4 1.0 C13 A:WX0501 3.1 58.7 1.0 NH1 A:ARG141 3.1 85.2 1.0 NE A:ARG141 3.2 84.2 1.0 CG A:ARG141 3.3 76.4 1.0 NH2 A:ARG141 3.3 84.7 1.0 C17 A:WX0501 3.4 60.2 1.0 C12 A:WX0501 3.6 56.3 1.0 CD A:ARG141 3.7 80.8 1.0 CE A:LYS145 4.1 57.5 1.0 CG A:LYS145 4.2 53.9 1.0 C14 A:WX0501 4.3 58.9 1.0 O A:ARG141 4.3 69.1 1.0 N1 A:WX0501 4.4 59.7 1.0 CG A:MET366 4.4 69.1 1.0 O A:MET366 4.6 64.9 1.0 CA A:MET366 4.6 65.0 1.0 CB A:ARG141 4.7 72.0 1.0 CB A:MET366 4.7 66.2 1.0 CD A:LYS145 4.7 55.1 1.0 C11 A:WX0501 4.9 54.8 1.0 CA A:ARG141 4.9 70.3 1.0 C A:ARG141 4.9 68.5 1.0 OE1 A:GLU365 5.0 88.4 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Cbl-B in Complex with An Allosteric Inhibitor (Compound 8)


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 8) within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:62.5 occ:1.00 F1 A:WX0501 0.0 62.5 1.0 C19 A:WX0501 1.3 62.2 1.0 F2 A:WX0501 2.1 63.3 1.0 F A:WX0501 2.1 62.6 1.0 C18 A:WX0501 2.3 60.4 1.0 C13 A:WX0501 3.0 58.7 1.0 CG A:LYS145 3.1 53.9 1.0 O A:ARG141 3.2 69.1 1.0 C12 A:WX0501 3.3 56.3 1.0 CG2 A:THR144 3.4 65.0 1.0 C17 A:WX0501 3.5 60.2 1.0 N A:LYS145 3.5 58.8 1.0 CB A:THR144 3.6 65.1 1.0 C A:THR144 3.9 61.3 1.0 CA A:LYS145 3.9 56.8 1.0 CB A:LYS145 4.0 54.4 1.0 CG A:ARG141 4.2 76.4 1.0 C A:ARG141 4.2 68.5 1.0 C14 A:WX0501 4.2 58.9 1.0 CD A:LYS145 4.3 55.1 1.0 CE A:LYS145 4.3 57.5 1.0 CA A:THR144 4.3 62.8 1.0 N1 A:WX0501 4.4 59.7 1.0 O A:THR144 4.5 62.8 1.0 CA A:ARG141 4.6 70.3 1.0 C11 A:WX0501 4.7 54.8 1.0 OG1 A:THR144 4.8 67.3 1.0 O A:MET366 4.8 64.9 1.0 NH1 A:ARG141 4.8 85.2 1.0 CZ A:ARG141 4.9 85.4 1.0 N A:THR144 4.9 62.9 1.0

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