Fluorine in PDB 8qnh: Crystal Structure of the E3 Ubiquitin Ligase Cbl-B with An Allosteric Inhibitor (WO2020264398 EX23)

The structure of Crystal Structure of the E3 Ubiquitin Ligase Cbl-B with An Allosteric Inhibitor (WO2020264398 EX23), PDB code: 8qnh was solved by M.Schimpl, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.80 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.04, 73.594, 93.973, 90, 90, 90
R / Rfree (%)	22.2 / 24.8

The structure of Crystal Structure of the E3 Ubiquitin Ligase Cbl-B with An Allosteric Inhibitor (WO2020264398 EX23) 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 the E3 Ubiquitin Ligase Cbl-B with An Allosteric Inhibitor (WO2020264398 EX23) (pdb code 8qnh). 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 the E3 Ubiquitin Ligase Cbl-B with An Allosteric Inhibitor (WO2020264398 EX23), PDB code: 8qnh:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of the E3 Ubiquitin Ligase Cbl-B with An Allosteric Inhibitor (WO2020264398 EX23)


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 the E3 Ubiquitin Ligase Cbl-B with An Allosteric Inhibitor (WO2020264398 EX23) within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:35.8 occ:1.00 F25 A:Z3N501 0.0 35.8 1.0 C24 A:Z3N501 1.3 35.4 1.0 F27 A:Z3N501 2.1 36.0 1.0 F26 A:Z3N501 2.2 35.7 1.0 C23 A:Z3N501 2.3 33.9 1.0 C22 A:Z3N501 3.0 32.2 1.0 CZ A:ARG141 3.1 61.5 1.0 C21 A:Z3N501 3.2 31.0 1.0 NH2 A:ARG141 3.3 61.8 1.0 NE A:ARG141 3.4 58.9 1.0 C28 A:Z3N501 3.4 34.2 1.0 NH1 A:ARG141 3.5 61.1 1.0 CG A:ARG141 3.6 50.5 1.0 CE A:LYS145 3.7 33.2 1.0 CG A:LYS145 3.7 30.4 1.0 CD A:ARG141 4.1 55.1 1.0 O A:MET366 4.1 38.8 1.0 C39 A:Z3N501 4.3 31.7 1.0 CD A:LYS145 4.3 31.4 1.0 O A:ARG141 4.4 40.3 1.0 N3 A:Z3N501 4.6 30.0 1.0 CG A:MET366 4.6 45.5 1.0 C29 A:Z3N501 4.6 34.0 1.0 NZ A:LYS145 4.9 33.4 1.0 CB A:ARG141 4.9 44.0 1.0 C38 A:Z3N501 5.0 32.4 1.0 C A:ARG141 5.0 39.7 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of the E3 Ubiquitin Ligase Cbl-B with An Allosteric Inhibitor (WO2020264398 EX23)


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 the E3 Ubiquitin Ligase Cbl-B with An Allosteric Inhibitor (WO2020264398 EX23) within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:35.7 occ:1.00 F26 A:Z3N501 0.0 35.7 1.0 C24 A:Z3N501 1.3 35.4 1.0 F27 A:Z3N501 2.1 36.0 1.0 F25 A:Z3N501 2.2 35.8 1.0 C23 A:Z3N501 2.3 33.9 1.0 C22 A:Z3N501 3.0 32.2 1.0 CG A:LYS145 3.1 30.4 1.0 N A:LYS145 3.2 32.3 1.0 C21 A:Z3N501 3.3 31.0 1.0 O A:ARG141 3.3 40.3 1.0 C28 A:Z3N501 3.4 34.2 1.0 CG2 A:THR144 3.4 35.8 1.0 CB A:THR144 3.5 35.7 1.0 CA A:LYS145 3.6 31.8 1.0 C A:THR144 3.6 34.1 1.0 CB A:LYS145 3.9 31.8 1.0 CA A:THR144 4.1 34.7 1.0 C39 A:Z3N501 4.3 31.7 1.0 O A:THR144 4.3 35.0 1.0 CD A:LYS145 4.4 31.4 1.0 C A:ARG141 4.4 39.7 1.0 CG A:ARG141 4.4 50.5 1.0 CD1 A:LEU148 4.5 34.1 1.0 CE A:LYS145 4.5 33.2 1.0 C29 A:Z3N501 4.6 34.0 1.0 N3 A:Z3N501 4.7 30.0 1.0 OG1 A:THR144 4.7 37.2 1.0 N A:THR144 4.8 35.2 1.0 CA A:ARG141 4.9 41.9 1.0 NH1 A:ARG141 4.9 61.1 1.0 CZ A:ARG141 4.9 61.5 1.0 C38 A:Z3N501 4.9 32.4 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of the E3 Ubiquitin Ligase Cbl-B with An Allosteric Inhibitor (WO2020264398 EX23)


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 the E3 Ubiquitin Ligase Cbl-B with An Allosteric Inhibitor (WO2020264398 EX23) within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:36.0 occ:1.00 F27 A:Z3N501 0.0 36.0 1.0 C24 A:Z3N501 1.3 35.4 1.0 F25 A:Z3N501 2.1 35.8 1.0 F26 A:Z3N501 2.1 35.7 1.0 C23 A:Z3N501 2.4 33.9 1.0 C28 A:Z3N501 2.7 34.2 1.0 NH1 A:ARG141 2.9 61.1 1.0 CG A:ARG141 3.4 50.5 1.0 CZ A:ARG141 3.4 61.5 1.0 C22 A:Z3N501 3.7 32.2 1.0 CG2 A:THR144 3.8 35.8 1.0 O A:ARG141 3.8 40.3 1.0 CB A:THR144 3.8 35.7 1.0 NE A:ARG141 3.8 58.9 1.0 CD A:ARG141 4.0 55.1 1.0 NH2 A:ARG141 4.0 61.8 1.0 C29 A:Z3N501 4.1 34.0 1.0 CA A:ARG141 4.1 41.9 1.0 CB A:ARG141 4.3 44.0 1.0 C A:ARG141 4.4 39.7 1.0 OG1 A:THR144 4.5 37.2 1.0 C21 A:Z3N501 4.5 31.0 1.0 C39 A:Z3N501 4.7 31.7 1.0 CG A:LYS145 4.8 30.4 1.0 N A:LYS145 4.8 32.3 1.0 C37 A:Z3N501 4.9 37.1 1.0 C38 A:Z3N501 4.9 32.4 1.0 CA A:THR144 5.0 34.7 1.0

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