Fluorine in PDB 4ia9: Crystal Structure of Human Wd Repeat Domain 5 in Complex with 2- Chloro-4-Fluoro-3-Methyl-N-[2-(4-Methylpiperazin-1-Yl)-5- Nitrophenyl]Benzamide

The structure of Crystal Structure of Human Wd Repeat Domain 5 in Complex with 2- Chloro-4-Fluoro-3-Methyl-N-[2-(4-Methylpiperazin-1-Yl)-5- Nitrophenyl]Benzamide, PDB code: 4ia9 was solved by A.Dong, L.Dombrovski, Y.Bolshan, M.Getlik, W.Tempel, E.Kuznetsova, G.A.Wasney, T.Hajian, G.Poda, K.T.Nguyen, M.Schapira, P.J.Brown, R.Al-Awar, C.Bountra, C.H.Arrowsmith, A.M.Edwards, D.Smil, 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)	33.63 / 1.66
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	80.800, 86.029, 40.917, 90.00, 90.00, 90.00
R / Rfree (%)	17.7 / 21

The structure of Crystal Structure of Human Wd Repeat Domain 5 in Complex with 2- Chloro-4-Fluoro-3-Methyl-N-[2-(4-Methylpiperazin-1-Yl)-5- Nitrophenyl]Benzamide also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Human Wd Repeat Domain 5 in Complex with 2- Chloro-4-Fluoro-3-Methyl-N-[2-(4-Methylpiperazin-1-Yl)-5- Nitrophenyl]Benzamide (pdb code 4ia9). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of Human Wd Repeat Domain 5 in Complex with 2- Chloro-4-Fluoro-3-Methyl-N-[2-(4-Methylpiperazin-1-Yl)-5- Nitrophenyl]Benzamide, PDB code: 4ia9:

Fluorine binding site 1 out of 1 in the Crystal Structure of Human Wd Repeat Domain 5 in Complex with 2- Chloro-4-Fluoro-3-Methyl-N-[2-(4-Methylpiperazin-1-Yl)-5- Nitrophenyl]Benzamide


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 Wd Repeat Domain 5 in Complex with 2- Chloro-4-Fluoro-3-Methyl-N-[2-(4-Methylpiperazin-1-Yl)-5- Nitrophenyl]Benzamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:20.1 occ:1.00 FAF A:IA9401 0.0 20.1 1.0 CAT A:IA9401 1.3 20.2 1.0 CAH A:IA9401 2.3 20.0 1.0 CAS A:IA9401 2.4 20.7 1.0 O A:HOH677 2.7 40.0 1.0 CAA A:IA9401 2.8 20.6 1.0 CA A:ALA65 3.1 14.0 1.0 CB A:ALA65 3.3 14.1 1.0 O A:ILE90 3.3 12.4 1.0 N A:ALA65 3.4 13.7 1.0 CAJ A:IA9401 3.6 20.0 1.0 CAX A:IA9401 3.7 20.6 1.0 N A:ILE90 3.8 12.9 1.0 C A:ILE90 3.9 12.6 1.0 C A:SER64 3.9 13.3 1.0 CA A:GLY89 4.0 14.1 1.0 C A:GLY89 4.0 13.6 1.0 O A:SER64 4.1 13.1 1.0 CAW A:IA9401 4.2 20.2 1.0 O A:HOH695 4.2 31.6 1.0 C A:ALA65 4.5 14.5 1.0 CA A:ILE90 4.5 12.8 1.0 N A:SER91 4.7 12.6 1.0 CB A:SER49 4.7 13.1 1.0 O A:GLY89 4.7 13.6 1.0 OD2 A:ASP107 4.7 18.7 1.0 O A:HOH706 4.7 32.9 1.0 O A:ALA65 4.9 14.8 1.0 OG A:SER49 4.9 13.0 1.0 CA A:SER91 4.9 12.5 0.7 CA A:SER91 4.9 12.7 0.3 CA A:SER64 5.0 12.8 1.0

Y.Bolshan, M.Getlik, E.Kuznetsova, G.A.Wasney, T.Hajian, G.Poda, K.T.Nguyen, H.Wu, L.Dombrovski, A.Dong, G.Senisterra, M.Schapira, C.H.Arrowsmith, P.J.Brown, R.Al-Awar, M.Vedadi, D.Smil. Synthesis, Optimization, and Evaluation of Novel Small Molecules As Antagonists of WDR5-Mll Interaction. Acs Med Chem Lett V. 4 353 2013.
ISSN: ISSN 1948-5875
PubMed: 24900672
DOI: 10.1021/ML300467N