Fluorine in PDB 4qqe: Crystal Structure of WDR5, Wd Repeat Domain 5 in Complex with Compound Sgc-Ds-Mt-0345

The structure of Crystal Structure of WDR5, Wd Repeat Domain 5 in Complex with Compound Sgc-Ds-Mt-0345, PDB code: 4qqe was solved by A.Dong, L.Dombrovski, A.Wernimont, D.Smil, M.Getlik, G.Senisterra, G.Poda, R.Al-Awar, C.Bountra, C.H.Arrowsmith, A.M.Edwards, P.J.Brown, M.Schapira, M.Vedadi, H.Wu, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.80
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	80.896, 85.267, 40.209, 90.00, 90.00, 90.00
R / Rfree (%)	17.3 / 21.8

The structure of Crystal Structure of WDR5, Wd Repeat Domain 5 in Complex with Compound Sgc-Ds-Mt-0345 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of WDR5, Wd Repeat Domain 5 in Complex with Compound Sgc-Ds-Mt-0345 (pdb code 4qqe). 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 WDR5, Wd Repeat Domain 5 in Complex with Compound Sgc-Ds-Mt-0345, PDB code: 4qqe:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of WDR5, Wd Repeat Domain 5 in Complex with Compound Sgc-Ds-Mt-0345


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 WDR5, Wd Repeat Domain 5 in Complex with Compound Sgc-Ds-Mt-0345 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:24.1 occ:1.00 FAD A:37F401 0.0 24.1 1.0 CBK A:37F401 1.3 21.7 1.0 FAE A:37F401 2.1 22.8 1.0 FAF A:37F401 2.1 20.8 1.0 CBE A:37F401 2.2 21.8 1.0 OAB A:37F401 2.7 18.7 1.0 CBC A:37F401 3.0 21.1 1.0 O A:HOH614 3.0 36.1 1.0 CAY A:37F401 3.2 19.4 1.0 O A:HOH694 3.2 36.3 1.0 CAP A:37F401 3.3 21.8 1.0 CD2 A:LEU321 3.7 20.0 1.0 CD1 A:ILE305 4.0 21.4 1.0 CAN A:37F401 4.2 21.8 1.0 NAW A:37F401 4.5 18.2 1.0 CBF A:37F401 4.5 22.2 1.0 CD1 A:LEU321 4.8 20.1 1.0 NAX A:37F401 4.8 22.6 1.0 O A:HOH518 4.9 17.5 1.0 CG A:LEU321 4.9 19.6 1.0 CB A:SER49 5.0 16.9 1.0 CB A:ALA47 5.0 18.9 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of WDR5, Wd Repeat Domain 5 in Complex with Compound Sgc-Ds-Mt-0345


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 WDR5, Wd Repeat Domain 5 in Complex with Compound Sgc-Ds-Mt-0345 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:22.8 occ:1.00 FAE A:37F401 0.0 22.8 1.0 CBK A:37F401 1.3 21.7 1.0 FAD A:37F401 2.1 24.1 1.0 FAF A:37F401 2.1 20.8 1.0 CBE A:37F401 2.3 21.8 1.0 CBC A:37F401 2.8 21.1 1.0 CAY A:37F401 2.9 19.4 1.0 OAB A:37F401 2.9 18.7 1.0 CB A:SER49 3.3 16.9 1.0 CAP A:37F401 3.4 21.8 1.0 CD1 A:ILE305 3.6 21.4 1.0 CA A:SER49 3.6 16.7 1.0 CAT A:37F401 3.7 18.1 1.0 NAW A:37F401 3.7 18.2 1.0 CAR A:37F401 3.8 18.0 1.0 CAN A:37F401 4.2 21.8 1.0 O A:SER49 4.3 16.7 1.0 CD2 A:LEU321 4.4 20.0 1.0 C A:SER49 4.5 17.1 1.0 CG1 A:ILE305 4.5 20.5 1.0 CG2 A:ILE305 4.5 19.2 1.0 CBF A:37F401 4.6 22.2 1.0 O A:HOH614 4.6 36.1 1.0 CBB A:37F401 4.7 19.1 1.0 OG A:SER49 4.7 16.3 1.0 N A:SER49 4.7 17.2 1.0 NBJ A:37F401 4.8 18.1 1.0 NAX A:37F401 4.9 22.6 1.0 OG A:SER91 4.9 18.9 0.7 O A:SER91 4.9 16.1 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of WDR5, Wd Repeat Domain 5 in Complex with Compound Sgc-Ds-Mt-0345


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 WDR5, Wd Repeat Domain 5 in Complex with Compound Sgc-Ds-Mt-0345 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:20.8 occ:1.00 FAF A:37F401 0.0 20.8 1.0 CBK A:37F401 1.3 21.7 1.0 FAE A:37F401 2.1 22.8 1.0 FAD A:37F401 2.1 24.1 1.0 CBE A:37F401 2.2 21.8 1.0 CAP A:37F401 2.6 21.8 1.0 CB A:SER49 3.3 16.9 1.0 CA A:SER49 3.5 16.7 1.0 CBC A:37F401 3.6 21.1 1.0 CD2 A:LEU321 3.7 20.0 1.0 CB A:ALA47 3.8 18.9 1.0 N A:SER49 3.9 17.2 1.0 CBF A:37F401 4.0 22.2 1.0 C A:VAL48 4.1 17.5 1.0 O A:VAL48 4.2 18.2 1.0 CAY A:37F401 4.3 19.4 1.0 OAB A:37F401 4.3 18.7 1.0 O A:HOH694 4.4 36.3 1.0 O A:ALA47 4.5 17.8 1.0 C A:ALA47 4.6 17.7 1.0 OG A:SER49 4.6 16.3 1.0 CAN A:37F401 4.7 21.8 1.0 OAC A:37F401 4.8 22.9 1.0 NAX A:37F401 4.8 22.6 1.0 C A:SER49 4.8 17.1 1.0 N A:VAL48 4.9 17.4 1.0 CA A:ALA47 4.9 18.7 1.0 CD1 A:ILE305 4.9 21.4 1.0 CG2 A:ILE305 5.0 19.2 1.0

L.Dombrovski, A.Dong, A.Wernimont, D.Smil, M.Getlik, G.Senisterra, G.Poda, R.Al-Awar, C.Bountra, C.H.Arrowsmith, A.M.Edwards, P.J.Brown, M.Schapira, M.Vedadi, H.Wu. Crystal Structure of WDR5, Wd Repeat Domain 5 in Complex with Compound Sgc-Ds-Mt-0345 To Be Published.