Fluorine in PDB 8bb5: Structure of Human WDR5 and Pvhl:Elonginc:Elonginb Bound to Protac with Aryl Linker

The structure of Structure of Human WDR5 and Pvhl:Elonginc:Elonginb Bound to Protac with Aryl Linker, PDB code: 8bb5 was solved by A.Kraemer, A.Doelle, S.Knapp, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.20 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	48.12, 86.689, 196.6, 90, 90, 90
R / Rfree (%)	20 / 24.8

The structure of Structure of Human WDR5 and Pvhl:Elonginc:Elonginb Bound to Protac with Aryl Linker also contains other interesting chemical elements:

Potassium

(K)

1 atom

The binding sites of Fluorine atom in the Structure of Human WDR5 and Pvhl:Elonginc:Elonginb Bound to Protac with Aryl Linker (pdb code 8bb5). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Structure of Human WDR5 and Pvhl:Elonginc:Elonginb Bound to Protac with Aryl Linker, PDB code: 8bb5:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Structure of Human WDR5 and Pvhl:Elonginc:Elonginb Bound to Protac with Aryl Linker


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Human WDR5 and Pvhl:Elonginc:Elonginb Bound to Protac with Aryl Linker within 5.0Å range: probe atom residue distance (Å) B Occ C:F302 b:42.9 occ:1.00 F2 C:Q43302 0.0 42.9 1.0 C44 C:Q43302 1.3 40.6 1.0 F C:Q43302 2.1 40.2 1.0 F1 C:Q43302 2.1 39.4 1.0 C43 C:Q43302 2.4 41.4 1.0 O5 C:Q43302 2.8 28.8 1.0 C39 C:Q43302 3.1 39.6 1.0 C38 C:Q43302 3.2 34.9 1.0 C42 C:Q43302 3.4 42.9 1.0 O C:HOH449 3.5 43.4 1.0 CD2 D:LEU321 3.8 32.3 1.0 C40 C:Q43302 4.4 42.6 1.0 N7 C:Q43302 4.5 32.2 1.0 CD1 D:ILE305 4.6 30.5 1.0 C41 C:Q43302 4.6 47.5 1.0 CD1 D:LEU321 4.7 32.9 1.0 O C:HOH447 4.7 29.7 1.0 CG1 D:ILE305 4.8 29.3 1.0 CG D:LEU321 4.9 32.6 1.0 CD1 D:TYR260 4.9 34.6 1.0 N8 C:Q43302 5.0 41.9 1.0

Fluorine binding site 2 out of 3 in the Structure of Human WDR5 and Pvhl:Elonginc:Elonginb Bound to Protac with Aryl Linker


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Human WDR5 and Pvhl:Elonginc:Elonginb Bound to Protac with Aryl Linker within 5.0Å range: probe atom residue distance (Å) B Occ C:F302 b:40.2 occ:1.00 F C:Q43302 0.0 40.2 1.0 C44 C:Q43302 1.3 40.6 1.0 F2 C:Q43302 2.1 42.9 1.0 F1 C:Q43302 2.2 39.4 1.0 C43 C:Q43302 2.4 41.4 1.0 C38 C:Q43302 2.9 34.9 1.0 C39 C:Q43302 2.9 39.6 1.0 O5 C:Q43302 3.0 28.8 1.0 C36 C:Q43302 3.5 32.3 1.0 C42 C:Q43302 3.5 42.9 1.0 CB D:SER49 3.5 31.8 1.0 CA D:SER49 3.7 31.9 1.0 N7 C:Q43302 3.7 32.2 1.0 C35 C:Q43302 3.9 30.6 1.0 CG1 D:ILE305 4.0 29.3 1.0 CD1 D:ILE305 4.2 30.5 1.0 C40 C:Q43302 4.3 42.6 1.0 O D:SER49 4.3 28.8 1.0 C D:SER49 4.5 31.6 1.0 CD2 D:LEU321 4.6 32.3 1.0 OG D:SER91 4.6 32.1 1.0 C41 C:Q43302 4.6 47.5 1.0 C37 C:Q43302 4.7 32.5 1.0 CG2 D:ILE305 4.8 28.7 1.0 N D:SER49 4.8 32.3 1.0 N5 C:Q43302 4.8 32.5 1.0 O C:HOH447 4.8 29.7 1.0 O D:SER91 4.8 28.3 1.0 OG D:SER49 4.9 30.4 1.0 CB D:ILE305 4.9 28.6 1.0 N6 C:Q43302 5.0 27.9 1.0 N8 C:Q43302 5.0 41.9 1.0

Fluorine binding site 3 out of 3 in the Structure of Human WDR5 and Pvhl:Elonginc:Elonginb Bound to Protac with Aryl Linker


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Human WDR5 and Pvhl:Elonginc:Elonginb Bound to Protac with Aryl Linker within 5.0Å range: probe atom residue distance (Å) B Occ C:F302 b:39.4 occ:1.00 F1 C:Q43302 0.0 39.4 1.0 C44 C:Q43302 1.3 40.6 1.0 F2 C:Q43302 2.1 42.9 1.0 F C:Q43302 2.2 40.2 1.0 C43 C:Q43302 2.4 41.4 1.0 C42 C:Q43302 2.7 42.9 1.0 CB D:SER49 3.4 31.8 1.0 CA D:SER49 3.4 31.9 1.0 C39 C:Q43302 3.7 39.6 1.0 CD2 D:LEU321 3.8 32.3 1.0 N D:SER49 3.9 32.3 1.0 C41 C:Q43302 4.1 47.5 1.0 CB D:ALA47 4.1 32.2 1.0 C D:VAL48 4.2 31.4 1.0 O D:VAL48 4.3 29.9 1.0 C38 C:Q43302 4.3 34.9 1.0 O5 C:Q43302 4.4 28.8 1.0 OG D:SER49 4.6 30.4 1.0 O D:ALA47 4.6 29.8 1.0 C D:ALA47 4.6 31.6 1.0 C40 C:Q43302 4.8 42.6 1.0 C D:SER49 4.8 31.6 1.0 O6 C:Q43302 4.8 45.8 1.0 N D:VAL48 4.9 31.4 1.0 N8 C:Q43302 5.0 41.9 1.0

A.Kraemer, A.Doelle, S.Knapp, Structural Genomics Consortium (Sgc). Structure of Human WDR5 and Pvhl:Elonginc:Elonginb Bound to Protac with Aryl Linker To Be Published.