Fluorine in PDB 4ql1: Crystal Structure of Human WDR5 in Complex with Compound Oicr-9429

The structure of Crystal Structure of Human WDR5 in Complex with Compound Oicr-9429, PDB code: 4ql1 was solved by A.Dong, L.Dombrovski, J.R.Walker, M.Getlik, E.Kuznetsova, D.Smil, D.Barsyte, F.Li, G.Poda, G.Senisterra, R.Marcellus, 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 / 1.50
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	46.843, 56.628, 64.688, 71.45, 88.94, 65.43
R / Rfree (%)	19.5 / 22.7

The binding sites of Fluorine atom in the Crystal Structure of Human WDR5 in Complex with Compound Oicr-9429 (pdb code 4ql1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Human WDR5 in Complex with Compound Oicr-9429, PDB code: 4ql1:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Crystal Structure of Human WDR5 in Complex with Compound Oicr-9429


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 Human WDR5 in Complex with Compound Oicr-9429 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:14.8 occ:1.00 FAD A:35Q401 0.0 14.8 1.0 CBN A:35Q401 1.4 15.7 1.0 FAF A:35Q401 2.1 15.5 1.0 FAE A:35Q401 2.2 20.0 1.0 CBI A:35Q401 2.3 15.5 1.0 CAO A:35Q401 2.6 16.2 1.0 CB A:SER49 3.4 9.6 1.0 CA A:SER49 3.6 9.7 1.0 CBG A:35Q401 3.6 14.2 1.0 CD2 A:LEU321 3.7 12.0 1.0 O A:HOH616 3.8 19.0 0.5 CBJ A:35Q401 4.0 17.4 1.0 CB A:ALA47 4.0 12.1 1.0 N A:SER49 4.1 9.9 1.0 O A:VAL48 4.3 13.4 1.0 C A:VAL48 4.3 10.7 1.0 CBB A:35Q401 4.4 12.7 1.0 CD1 A:ILE305 4.4 14.8 1.0 OAB A:35Q401 4.5 13.1 1.0 O A:HOH616 4.5 22.0 0.5 OG A:SER49 4.6 9.2 1.0 O A:ALA47 4.6 11.7 1.0 CAL A:35Q401 4.7 15.4 1.0 C A:ALA47 4.7 11.5 1.0 OAC A:35Q401 4.7 18.4 1.0 NAZ A:35Q401 4.9 16.1 1.0 C A:SER49 4.9 10.2 1.0 CG2 A:ILE305 5.0 12.9 1.0

Fluorine binding site 2 out of 6 in the Crystal Structure of Human WDR5 in Complex with Compound Oicr-9429


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 Human WDR5 in Complex with Compound Oicr-9429 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:20.0 occ:1.00 FAE A:35Q401 0.0 20.0 1.0 CBN A:35Q401 1.4 15.7 1.0 FAF A:35Q401 2.2 15.5 1.0 FAD A:35Q401 2.2 14.8 1.0 CBI A:35Q401 2.3 15.5 1.0 OAB A:35Q401 2.8 13.1 1.0 CBG A:35Q401 3.0 14.2 1.0 CBB A:35Q401 3.2 12.7 1.0 CAO A:35Q401 3.3 16.2 1.0 O A:HOH613 3.4 28.7 1.0 CD1 A:ILE305 3.7 14.8 1.0 O A:HOH616 3.8 19.0 0.5 O A:HOH616 3.9 22.0 0.5 CD2 A:LEU321 4.0 12.0 1.0 CAL A:35Q401 4.3 15.4 1.0 NAY A:35Q401 4.5 11.3 1.0 CBJ A:35Q401 4.5 17.4 1.0 O A:HOH504 4.6 11.3 1.0 CD1 A:TYR260 4.8 15.3 1.0 NAZ A:35Q401 4.9 16.1 1.0 CE1 A:TYR260 4.9 16.2 1.0

Fluorine binding site 3 out of 6 in the Crystal Structure of Human WDR5 in Complex with Compound Oicr-9429


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 Human WDR5 in Complex with Compound Oicr-9429 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:15.5 occ:1.00 FAF A:35Q401 0.0 15.5 1.0 CBN A:35Q401 1.2 15.7 1.0 FAD A:35Q401 2.1 14.8 1.0 CBI A:35Q401 2.2 15.5 1.0 FAE A:35Q401 2.2 20.0 1.0 CBG A:35Q401 2.8 14.2 1.0 CBB A:35Q401 2.9 12.7 1.0 OAB A:35Q401 3.1 13.1 1.0 CD1 A:ILE305 3.2 14.8 1.0 CAO A:35Q401 3.3 16.2 1.0 CB A:SER49 3.4 9.6 1.0 CAW A:35Q401 3.6 8.9 1.0 NAY A:35Q401 3.7 11.3 1.0 CAS A:35Q401 3.8 9.0 1.0 CA A:SER49 3.8 9.7 1.0 CAL A:35Q401 4.1 15.4 1.0 O A:SER49 4.3 10.6 1.0 CG1 A:ILE305 4.5 13.8 1.0 CBJ A:35Q401 4.5 17.4 1.0 C A:SER49 4.6 10.2 1.0 CBF A:35Q401 4.7 11.3 1.0 OG A:SER49 4.7 9.2 1.0 CD2 A:LEU321 4.7 12.0 1.0 CG2 A:ILE305 4.7 12.9 1.0 NAZ A:35Q401 4.8 16.1 1.0 NBM A:35Q401 4.8 9.3 1.0 OG A:SER91 4.8 9.8 0.5 N A:SER49 4.9 9.9 1.0 O A:SER91 4.9 9.4 1.0 O A:HOH504 4.9 11.3 1.0

Fluorine binding site 4 out of 6 in the Crystal Structure of Human WDR5 in Complex with Compound Oicr-9429


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Human WDR5 in Complex with Compound Oicr-9429 within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:16.3 occ:1.00 FAD B:35Q401 0.0 16.3 1.0 CBN B:35Q401 1.4 17.4 1.0 FAF B:35Q401 2.1 16.2 1.0 FAE B:35Q401 2.2 19.2 1.0 CBI B:35Q401 2.3 16.9 1.0 CAO B:35Q401 2.6 17.1 1.0 CB B:SER49 3.4 9.4 1.0 CBG B:35Q401 3.6 15.4 1.0 CA B:SER49 3.6 9.6 1.0 CD2 B:LEU321 3.7 12.1 1.0 CB B:ALA47 3.8 11.8 1.0 CBJ B:35Q401 4.0 17.9 1.0 N B:SER49 4.1 10.1 1.0 O B:VAL48 4.3 13.6 1.0 C B:VAL48 4.3 11.1 1.0 CBB B:35Q401 4.3 13.9 1.0 OAB B:35Q401 4.4 13.6 1.0 CD1 B:ILE305 4.4 14.6 1.0 OG B:SER49 4.6 9.1 1.0 O B:ALA47 4.6 10.8 1.0 C B:ALA47 4.6 10.8 1.0 O B:HOH644 4.7 39.4 1.0 CAL B:35Q401 4.7 15.8 1.0 OAC B:35Q401 4.8 19.4 1.0 CA B:ALA47 4.9 11.6 1.0 NAZ B:35Q401 4.9 16.6 1.0 CG2 B:ILE305 4.9 12.7 1.0 C B:SER49 5.0 9.9 1.0 N B:VAL48 5.0 11.1 1.0

Fluorine binding site 5 out of 6 in the Crystal Structure of Human WDR5 in Complex with Compound Oicr-9429


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Human WDR5 in Complex with Compound Oicr-9429 within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:19.2 occ:1.00 FAE B:35Q401 0.0 19.2 1.0 CBN B:35Q401 1.3 17.4 1.0 FAF B:35Q401 2.1 16.2 1.0 FAD B:35Q401 2.2 16.3 1.0 CBI B:35Q401 2.2 16.9 1.0 OAB B:35Q401 2.6 13.6 1.0 CBG B:35Q401 2.9 15.4 1.0 CBB B:35Q401 3.1 13.9 1.0 CAO B:35Q401 3.3 17.1 1.0 CD1 B:ILE305 3.7 14.6 1.0 CD2 B:LEU321 4.0 12.1 1.0 O B:HOH644 4.0 39.4 1.0 CAL B:35Q401 4.2 15.8 1.0 NAY B:35Q401 4.4 12.9 1.0 CBJ B:35Q401 4.5 17.9 1.0 O B:HOH529 4.6 14.4 1.0 NAZ B:35Q401 4.8 16.6 1.0 CD1 B:TYR260 4.9 15.6 1.0 CD1 B:LEU321 5.0 12.2 1.0

Fluorine binding site 6 out of 6 in the Crystal Structure of Human WDR5 in Complex with Compound Oicr-9429


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Human WDR5 in Complex with Compound Oicr-9429 within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:16.2 occ:1.00 FAF B:35Q401 0.0 16.2 1.0 CBN B:35Q401 1.2 17.4 1.0 FAD B:35Q401 2.1 16.3 1.0 FAE B:35Q401 2.1 19.2 1.0 CBI B:35Q401 2.1 16.9 1.0 CBG B:35Q401 2.8 15.4 1.0 CBB B:35Q401 2.9 13.9 1.0 OAB B:35Q401 3.0 13.6 1.0 CAO B:35Q401 3.3 17.1 1.0 CB B:SER49 3.3 9.4 1.0 CD1 B:ILE305 3.3 14.6 1.0 CAW B:35Q401 3.7 10.5 1.0 NAY B:35Q401 3.7 12.9 1.0 CA B:SER49 3.7 9.6 1.0 CAS B:35Q401 3.8 10.6 1.0 CAL B:35Q401 4.1 15.8 1.0 O B:SER49 4.4 10.3 1.0 CBJ B:35Q401 4.4 17.9 1.0 CG1 B:ILE305 4.5 13.8 1.0 C B:SER49 4.6 9.9 1.0 CG2 B:ILE305 4.6 12.7 1.0 OG B:SER49 4.7 9.1 1.0 CBF B:35Q401 4.7 12.4 1.0 CD2 B:LEU321 4.7 12.1 1.0 NAZ B:35Q401 4.7 16.6 1.0 NBM B:35Q401 4.8 10.9 1.0 N B:SER49 4.8 10.1 1.0 OG B:SER91 4.8 10.0 0.5 OG B:SER91 4.9 8.6 0.5 O B:SER91 5.0 9.3 1.0 O B:HOH529 5.0 14.4 1.0

A.Dong, L.Dombrovski, J.R.Walker, M.Getlik, E.Kuznetsova, D.Smil, D.Barsyte, F.Li, G.Poda, G.Senisterra, R.Marcellus, R.Al-Awar, C.Bountra, C.H.Arrowsmith, A.M.Edwards, P.J.Brown, M.Schapira, M.Vedadi, H.Wu, Structural Genomics Consortium (Sgc). Crystal Structure of WDR5,Wd Repeat Domain 5, in Complex with Compound Oicr-9429 To Be Published.