Fluorine in PDB 8qtg: Crystal Structure of Cbl-B in Complex with An Allosteric Inhibitor (Compound 9)

Protein crystallography data

The structure of Crystal Structure of Cbl-B in Complex with An Allosteric Inhibitor (Compound 9), PDB code: 8qtg was solved by M.Schimpl, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 16.30 / 1.42
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.641, 74.538, 97.802, 90, 90, 90
R / Rfree (%) 20.7 / 24.3

Other elements in 8qtg:

The structure of Crystal Structure of Cbl-B in Complex with An Allosteric Inhibitor (Compound 9) also contains other interesting chemical elements:

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

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Cbl-B in Complex with An Allosteric Inhibitor (Compound 9) (pdb code 8qtg). 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 9), PDB code: 8qtg:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 8qtg

Go back to Fluorine Binding Sites List in 8qtg
Fluorine binding site 1 out of 3 in the Crystal Structure of Cbl-B in Complex with An Allosteric Inhibitor (Compound 9)


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 9) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:17.4
occ:1.00
 F2 A:WUQ501 0.0 17.4 1.0
C16 A:WUQ501 1.3 16.4 1.0
F A:WUQ501 2.1 16.7 1.0
F1 A:WUQ501 2.2 16.7 1.0
C13 A:WUQ501 2.3 14.0 1.0
C14 A:WUQ501 2.7 14.7 1.0
NH1 A:ARG141 3.3 23.4 1.0
CG2 A:THR144 3.6 18.2 1.0
CZ A:ARG141 3.6 23.9 1.0
C12 A:WUQ501 3.7 12.4 1.0
CG A:ARG141 3.7 19.1 1.0
O A:HOH772 4.0 27.5 1.0
CB A:THR144 4.0 17.8 1.0
N A:WUQ501 4.0 13.4 1.0
NH2 A:ARG141 4.1 23.1 1.0
O A:HOH667 4.1 31.9 1.0
NE A:ARG141 4.2 22.2 1.0
O A:ARG141 4.3 16.2 1.0
CD A:ARG141 4.5 20.0 1.0
OG1 A:THR144 4.7 19.2 1.0
CA A:ARG141 4.7 16.6 1.0
C11 A:WUQ501 4.8 11.4 1.0
CB A:ARG141 4.8 16.5 1.0
C A:ARG141 4.9 16.5 1.0
C15 A:WUQ501 5.0 12.1 1.0
O A:HOH758 5.0 34.9 1.0

Fluorine binding site 2 out of 3 in 8qtg

Go back to Fluorine Binding Sites List in 8qtg
Fluorine binding site 2 out of 3 in the Crystal Structure of Cbl-B in Complex with An Allosteric Inhibitor (Compound 9)


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 9) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:16.7
occ:1.00
 F A:WUQ501 0.0 16.7 1.0
C16 A:WUQ501 1.3 16.4 1.0
F2 A:WUQ501 2.1 17.4 1.0
F1 A:WUQ501 2.2 16.7 1.0
C13 A:WUQ501 2.3 14.0 1.0
C12 A:WUQ501 3.0 12.4 1.0
CG A:LYS145 3.2 13.4 1.0
O A:ARG141 3.2 16.2 1.0
CG2 A:THR144 3.3 18.2 1.0
C14 A:WUQ501 3.3 14.7 1.0
N A:LYS145 3.4 15.3 1.0
CB A:THR144 3.4 17.8 1.0
C A:THR144 3.7 16.1 1.0
CA A:LYS145 3.8 14.4 1.0
CB A:LYS145 4.1 13.7 1.0
CG A:ARG141 4.1 19.1 1.0
CA A:THR144 4.2 16.3 1.0
C11 A:WUQ501 4.2 11.4 1.0
C A:ARG141 4.2 16.5 1.0
O A:THR144 4.3 16.4 1.0
CD A:LYS145 4.4 15.2 1.0
N A:WUQ501 4.5 13.4 1.0
CE A:LYS145 4.5 16.9 1.0
CD1 A:LEU148 4.5 15.2 1.0
OG1 A:THR144 4.6 19.2 1.0
CA A:ARG141 4.7 16.6 1.0
N A:THR144 4.9 15.9 1.0
C15 A:WUQ501 4.9 12.1 1.0
O A:MET366 5.0 14.2 1.0

Fluorine binding site 3 out of 3 in 8qtg

Go back to Fluorine Binding Sites List in 8qtg
Fluorine binding site 3 out of 3 in the Crystal Structure of Cbl-B in Complex with An Allosteric Inhibitor (Compound 9)


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 9) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:16.7
occ:1.00
 F1 A:WUQ501 0.0 16.7 1.0
C16 A:WUQ501 1.4 16.4 1.0
F A:WUQ501 2.2 16.7 1.0
F2 A:WUQ501 2.2 17.4 1.0
C13 A:WUQ501 2.4 14.0 1.0
C12 A:WUQ501 3.0 12.4 1.0
CZ A:ARG141 3.3 23.9 1.0
NE A:ARG141 3.3 22.2 1.0
CG A:ARG141 3.3 19.1 1.0
C14 A:WUQ501 3.5 14.7 1.0
NH2 A:ARG141 3.5 23.1 1.0
CE A:LYS145 3.7 16.9 1.0
NH1 A:ARG141 3.8 23.4 1.0
CG A:LYS145 3.8 13.4 1.0
CD A:ARG141 3.9 20.0 1.0
CG A:MET366 4.1 18.6 1.0
O A:MET366 4.2 14.2 1.0
O A:ARG141 4.2 16.2 1.0
C11 A:WUQ501 4.3 11.4 1.0
CA A:MET366 4.3 14.2 1.0
CD A:LYS145 4.4 15.2 1.0
CB A:MET366 4.4 16.0 1.0
N A:WUQ501 4.6 13.4 1.0
CB A:ARG141 4.7 16.5 1.0
C A:MET366 4.7 14.7 1.0
SD A:MET366 4.8 23.3 1.0
NZ A:LYS145 4.8 15.6 1.0
C A:ARG141 4.9 16.5 1.0
OE2 A:GLU365 4.9 21.4 1.0
OE1 A:GLU365 4.9 20.4 1.0

Reference:

A.M.Mfuh, M.Schimpl. N/A N/A.
Page generated: Fri Aug 2 22:31:08 2024

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