Fluorine in PDB 4o28: Structural Basis For Resistance to Diverse Classes of Nampt Inhibitors

All present enzymatic activity of Structural Basis For Resistance to Diverse Classes of Nampt Inhibitors:
2.4.2.12;

The structure of Structural Basis For Resistance to Diverse Classes of Nampt Inhibitors, PDB code: 4o28 was solved by A.Oh, M.Coons, B.Brillantes, W.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.37 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	60.327, 106.208, 83.651, 90.00, 96.71, 90.00
R / Rfree (%)	15 / 19.4

The binding sites of Fluorine atom in the Structural Basis For Resistance to Diverse Classes of Nampt Inhibitors (pdb code 4o28). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Structural Basis For Resistance to Diverse Classes of Nampt Inhibitors, PDB code: 4o28:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Structural Basis For Resistance to Diverse Classes of Nampt Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structural Basis For Resistance to Diverse Classes of Nampt Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:26.7 occ:1.00 F29 A:1QS601 0.0 26.7 1.0 C27 A:1QS601 1.3 29.4 1.0 C28 A:1QS601 2.4 30.2 1.0 C26 A:1QS601 2.4 28.8 1.0 C23 A:1QS601 3.6 31.5 1.0 C25 A:1QS601 3.6 30.6 1.0 CG A:PRO273 3.6 11.4 1.0 CB A:PRO273 3.7 7.7 1.0 C24 A:1QS601 4.1 34.4 1.0 CG1 A:VAL242 4.2 7.5 1.0 CG2 A:VAL242 4.7 10.3 1.0 F30 A:1QS601 4.7 25.5 1.0 CD1 A:ILE309 4.8 14.4 1.0

Fluorine binding site 2 out of 4 in the Structural Basis For Resistance to Diverse Classes of Nampt Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structural Basis For Resistance to Diverse Classes of Nampt Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:25.5 occ:1.00 F30 A:1QS601 0.0 25.5 1.0 C25 A:1QS601 1.4 30.6 1.0 C24 A:1QS601 2.4 34.4 1.0 C26 A:1QS601 2.4 28.8 1.0 CD1 A:TYR188 3.5 6.5 1.0 C27 A:1QS601 3.6 29.4 1.0 C23 A:1QS601 3.7 31.5 1.0 CE1 A:TYR188 3.8 7.3 1.0 O A:TYR240 4.0 5.7 1.0 CA A:SER241 4.1 11.4 1.0 O A:HOH747 4.1 9.1 1.0 C28 A:1QS601 4.1 30.2 1.0 CE1 A:HIS191 4.2 6.6 1.0 C A:TYR240 4.2 7.3 1.0 ND1 A:HIS191 4.3 5.7 1.0 CA A:GLY217 4.4 4.7 1.0 N A:SER241 4.4 2.3 1.0 CG1 A:VAL242 4.4 7.5 1.0 C A:SER241 4.5 12.4 1.0 CG A:TYR188 4.5 7.2 1.0 CB A:TYR240 4.6 6.8 1.0 F29 A:1QS601 4.7 26.7 1.0 N A:VAL242 4.8 8.0 1.0 O A:SER241 4.9 7.4 1.0 CB A:TYR188 4.9 7.6 1.0

Fluorine binding site 3 out of 4 in the Structural Basis For Resistance to Diverse Classes of Nampt Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structural Basis For Resistance to Diverse Classes of Nampt Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:28.6 occ:1.00 F29 B:1QS601 0.0 28.6 1.0 C27 B:1QS601 1.3 32.7 1.0 C26 B:1QS601 2.4 30.1 1.0 C28 B:1QS601 2.4 28.3 1.0 CG B:PRO273 3.6 11.1 1.0 C23 B:1QS601 3.6 40.2 1.0 C25 B:1QS601 3.6 37.3 1.0 CB B:PRO273 3.7 11.1 1.0 CG1 B:VAL242 4.0 11.3 1.0 C24 B:1QS601 4.1 39.8 1.0 CG2 B:VAL242 4.7 5.5 1.0 F30 B:1QS601 4.7 28.2 1.0 CD1 B:ILE309 4.8 8.3 1.0 CB B:VAL242 4.9 8.6 1.0

Fluorine binding site 4 out of 4 in the Structural Basis For Resistance to Diverse Classes of Nampt Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structural Basis For Resistance to Diverse Classes of Nampt Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:28.2 occ:1.00 F30 B:1QS601 0.0 28.2 1.0 C25 B:1QS601 1.4 37.3 1.0 C26 B:1QS601 2.4 30.1 1.0 C24 B:1QS601 2.4 39.8 1.0 CD1 B:TYR188 3.5 6.0 1.0 C27 B:1QS601 3.6 32.7 1.0 C23 B:1QS601 3.7 40.2 1.0 CE1 B:TYR188 3.8 13.6 1.0 O B:TYR240 3.9 5.0 1.0 CA B:SER241 4.1 5.9 1.0 O B:HOH736 4.1 10.1 1.0 C B:TYR240 4.1 4.6 1.0 C28 B:1QS601 4.2 28.3 1.0 CE1 B:HIS191 4.2 10.0 1.0 N B:SER241 4.3 7.8 1.0 ND1 B:HIS191 4.4 4.8 1.0 CA B:GLY217 4.4 5.1 1.0 C B:SER241 4.4 9.9 1.0 CG1 B:VAL242 4.5 11.3 1.0 CB B:TYR240 4.5 3.0 1.0 CG B:TYR188 4.5 9.5 1.0 F29 B:1QS601 4.7 28.6 1.0 N B:VAL242 4.8 3.8 1.0 O B:SER241 4.8 7.8 1.0 CB B:TYR188 4.9 6.6 1.0 CA B:TYR240 5.0 5.5 1.0 C2 B:1QS601 5.0 16.5 1.0

W.Wang, K.Elkins, A.Oh, Y.C.Ho, J.Wu, H.Li, Y.Xiao, M.Kwong, M.Coons, B.Brillantes, E.Cheng, L.Crocker, P.S.Dragovich, D.Sampath, X.Zheng, K.W.Bair, T.O'brien, L.D.Belmont. Structural Basis For Resistance to Diverse Classes of Nampt Inhibitors. Plos One V. 9 09366 2014.
ISSN: ESSN 1932-6203
PubMed: 25285661
DOI: 10.1371/JOURNAL.PONE.0109366