Fluorine in PDB 5x5o: Crystal Structure of Zak in Complex with Compound D2829

All present enzymatic activity of Crystal Structure of Zak in Complex with Compound D2829:
2.7.11.25;

The structure of Crystal Structure of Zak in Complex with Compound D2829, PDB code: 5x5o was solved by Y.B.Dai, P.Zhao, C.H.Yun, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.28 / 1.87
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	131.057, 48.501, 42.625, 90.00, 105.48, 90.00
R / Rfree (%)	19 / 22.6

The structure of Crystal Structure of Zak in Complex with Compound D2829 also contains other interesting chemical elements:

Bromine

(Br)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Zak in Complex with Compound D2829 (pdb code 5x5o). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Zak in Complex with Compound D2829, PDB code: 5x5o:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Zak in Complex with Compound D2829


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 Zak in Complex with Compound D2829 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:23.2 occ:1.00 FAE A:7Z0401 0.0 23.2 1.0 CAY A:7Z0401 1.2 24.0 1.0 CBA A:7Z0401 2.3 19.1 1.0 CBB A:7Z0401 2.3 21.4 1.0 NAS A:7Z0401 2.5 22.0 1.0 CAH A:7Z0401 2.7 19.4 1.0 CB A:CYS150 2.9 20.2 1.0 N A:ASP151 3.3 17.9 1.0 OD1 A:ASP151 3.3 37.4 1.0 CA A:CYS150 3.4 18.7 1.0 SG A:CYS150 3.5 20.5 1.0 CAM A:7Z0401 3.5 21.8 1.0 CAX A:7Z0401 3.5 21.3 1.0 CAG A:7Z0401 3.5 17.0 1.0 CG2 A:ILE66 3.6 19.8 1.0 C A:CYS150 3.8 21.9 1.0 CAL A:7Z0401 4.0 19.6 1.0 O A:HOH540 4.1 39.2 1.0 SBF A:7Z0401 4.2 23.4 1.0 CA A:ASP151 4.3 22.0 1.0 CG A:ASP151 4.4 39.0 1.0 CB A:ILE66 4.4 17.1 1.0 CG1 A:ILE66 4.6 18.2 1.0 CE A:LYS45 4.6 30.0 1.0 FAD A:7Z0401 4.7 19.5 1.0 NZ A:LYS45 4.7 35.6 1.0 CAW A:7Z0401 4.7 19.5 1.0 N A:CYS150 4.8 16.9 1.0 OAB A:7Z0401 4.8 25.2 1.0 OG1 A:THR82 4.9 23.4 1.0 O A:HOH548 4.9 36.5 1.0 CG2 A:THR82 4.9 20.1 1.0 CB A:ASP151 4.9 22.1 1.0 CAK A:7Z0401 5.0 20.0 1.0 OAC A:7Z0401 5.0 20.5 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Zak in Complex with Compound D2829


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 Zak in Complex with Compound D2829 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:19.5 occ:1.00 FAD A:7Z0401 0.0 19.5 1.0 CAX A:7Z0401 1.4 21.3 1.0 CAL A:7Z0401 2.4 19.6 1.0 CBB A:7Z0401 2.4 21.4 1.0 CAH A:7Z0401 2.8 19.4 1.0 CB A:ALA43 3.3 17.1 1.0 C A:ALA43 3.4 19.1 1.0 O A:ALA43 3.4 21.7 1.0 N A:LYS45 3.4 18.8 1.0 OG1 A:THR82 3.5 23.4 1.0 N A:VAL44 3.6 20.6 1.0 O A:ILE80 3.6 17.4 1.0 CAG A:7Z0401 3.6 17.0 1.0 CAY A:7Z0401 3.7 24.0 1.0 CAM A:7Z0401 3.7 21.8 1.0 C A:VAL44 3.8 20.6 1.0 CA A:VAL44 3.9 16.2 1.0 CB A:LYS45 3.9 20.8 1.0 CA A:ALA43 4.0 20.9 1.0 CG2 A:THR82 4.0 20.1 1.0 CG2 A:VAL30 4.1 28.4 1.0 CG1 A:VAL30 4.1 25.5 1.0 CA A:LYS45 4.2 20.1 1.0 CBA A:7Z0401 4.2 19.1 1.0 CB A:THR82 4.3 19.4 1.0 N A:THR82 4.3 18.6 1.0 O A:VAL44 4.5 23.1 1.0 C A:ILE80 4.6 18.6 1.0 FAE A:7Z0401 4.7 23.2 1.0 CB A:VAL30 4.7 30.2 1.0 CAW A:7Z0401 4.8 19.5 1.0 CA A:THR82 4.9 19.0 1.0 CE A:LYS45 4.9 30.0 1.0 C A:VAL81 4.9 18.7 1.0 CA A:VAL81 4.9 19.8 1.0 N A:ALA43 4.9 24.5 1.0

Y.Chang, X.Lu, M.A.Shibu, Y.B.Dai, J.Luo, Y.Zhang, Y.Li, P.Zhao, Z.Zhang, Y.Xu, Z.C.Tu, Q.W.Zhang, C.H.Yun, C.Y.Huang, K.Ding. Structure Based Design of N-(3-((1H-Pyrazolo[3,4-B]Pyridin-5-Yl)Ethynyl) Benzenesulfonamides As Selective Leucine-Zipper and Sterile-Alpha Motif Kinase (Zak) Inhibitors. J. Med. Chem. V. 60 5927 2017.
ISSN: ISSN 1520-4804
PubMed: 28586211
DOI: 10.1021/ACS.JMEDCHEM.7B00572