Fluorine in PDB 5xp5: C-Src in Complex with Atp-Chf

All present enzymatic activity of C-Src in Complex with Atp-Chf:
2.7.10.2;

The structure of C-Src in Complex with Atp-Chf, PDB code: 5xp5 was solved by Y.Duan, M.Guo, S.Dai, L.Chen, Y.Chen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.45 / 2.10
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	42.288, 63.687, 73.815, 79.07, 89.23, 89.24
R / Rfree (%)	21.8 / 24.6

The structure of C-Src in Complex with Atp-Chf also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Fluorine atom in the C-Src in Complex with Atp-Chf (pdb code 5xp5). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the C-Src in Complex with Atp-Chf, PDB code: 5xp5:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the C-Src in Complex with Atp-Chf


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of C-Src in Complex with Atp-Chf within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:0.9 occ:1.00 F01 A:8BU601 0.0 0.9 1.0 C01 A:8BU601 1.0 0.4 1.0 PA A:8BU601 2.1 0.0 1.0 PB A:8BU601 2.1 0.1 1.0 O3B A:8BU601 2.4 0.4 1.0 O5' A:8BU601 2.5 0.1 1.0 O1A A:8BU601 2.8 0.7 1.0 O2B A:8BU601 3.0 0.2 1.0 O1B A:8BU601 3.3 0.4 1.0 O2A A:8BU601 3.3 0.5 1.0 CA A:GLY276 3.5 30.0 1.0 C5' A:8BU601 3.6 0.9 1.0 N A:GLY276 3.8 30.0 1.0 PG A:8BU601 3.9 0.8 1.0 O3G A:8BU601 4.0 1.0 1.0 C A:GLN275 4.2 0.5 1.0 MG A:MG602 4.2 30.0 1.0 O1G A:8BU601 4.5 0.3 1.0 O A:GLN275 4.5 0.5 1.0 C A:GLY276 4.6 30.0 1.0 O A:GLY276 4.8 30.0 1.0 O2G A:8BU601 4.8 0.5 1.0 CA A:GLN275 4.9 93.1 1.0 C4' A:8BU601 4.9 98.8 1.0 CG2 A:VAL281 4.9 76.7 1.0

Fluorine binding site 2 out of 2 in the C-Src in Complex with Atp-Chf


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of C-Src in Complex with Atp-Chf within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:0.8 occ:1.00 F01 B:8BU601 0.0 0.8 1.0 C01 B:8BU601 1.0 0.0 1.0 PA B:8BU601 2.0 0.1 1.0 PB B:8BU601 2.1 0.9 1.0 O2B B:8BU601 2.3 0.7 1.0 O5' B:8BU601 2.5 87.6 1.0 O2A B:8BU601 2.6 1.0 1.0 O3B B:8BU601 3.1 0.2 1.0 O1B B:8BU601 3.1 0.7 1.0 C5' B:8BU601 3.1 89.2 1.0 O1A B:8BU601 3.3 0.1 1.0 O1G B:8BU601 4.3 0.3 1.0 PG B:8BU601 4.4 0.7 1.0 C4' B:8BU601 4.4 0.0 1.0 CZ B:PHE278 4.5 0.9 1.0 CG2 B:VAL281 4.6 62.0 1.0 CE1 B:PHE278 4.9 0.8 1.0 O4' B:8BU601 4.9 95.8 1.0 O3G B:8BU601 5.0 0.3 1.0

F.Ni, A.Kung, Y.Duan, V.Shah, C.D.Amador, M.Guo, X.Fan, L.Chen, Y.Chen, C.E.Mckenna, C.Zhang. Remarkably Stereospecific Utilization of Atp Alpha , Beta-Halomethylene Analogues By Protein Kinases. J. Am. Chem. Soc. V. 139 7701 2017.
ISSN: ESSN 1520-5126
PubMed: 28535041
DOI: 10.1021/JACS.7B03266