Fluorine in PDB 7kxl: BTK1 Soaked with Compound 5, Y551 Is Sequestered

All present enzymatic activity of BTK1 Soaked with Compound 5, Y551 Is Sequestered:
2.7.10.2;

The structure of BTK1 Soaked with Compound 5, Y551 Is Sequestered, PDB code: 7kxl was solved by A.Gardberg, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.08 / 1.84
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	71.82, 103.84, 38.25, 90, 90, 90
R / Rfree (%)	19.9 / 22.9

The binding sites of Fluorine atom in the BTK1 Soaked with Compound 5, Y551 Is Sequestered (pdb code 7kxl). 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 BTK1 Soaked with Compound 5, Y551 Is Sequestered, PDB code: 7kxl:

Fluorine binding site 1 out of 1 in the BTK1 Soaked with Compound 5, Y551 Is Sequestered


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of BTK1 Soaked with Compound 5, Y551 Is Sequestered within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:26.6 occ:1.00 F20 A:X9J701 0.0 26.6 1.0 C5 A:X9J701 1.3 25.5 1.0 C4 A:X9J701 2.3 21.8 1.0 C6 A:X9J701 2.4 26.1 1.0 C8 A:X9J701 2.8 27.4 1.0 C A:GLY409 3.5 30.1 1.0 CA A:GLY409 3.6 28.5 1.0 C3 A:X9J701 3.6 22.6 1.0 CG2 A:VAL416 3.6 25.8 1.0 C7 A:X9J701 3.6 24.6 1.0 N A:THR410 3.7 29.2 1.0 CB A:VAL416 3.7 26.3 1.0 O A:GLY409 3.9 28.3 1.0 O A:HOH877 4.0 39.1 1.0 N A:GLY409 4.0 28.3 1.0 C2 A:X9J701 4.1 24.0 1.0 C A:THR410 4.2 33.4 1.0 N1 A:X9J701 4.3 30.4 1.0 O A:THR410 4.3 33.9 1.0 CA A:THR410 4.4 29.5 1.0 CG1 A:VAL416 4.5 26.1 1.0 N A:GLY411 4.6 29.7 1.0 C A:LEU408 4.6 30.4 1.0 C21 A:X9J701 4.8 23.2 1.0 N29 A:X9J701 4.9 22.4 1.0 O A:LEU408 4.9 29.2 1.0 CA A:VAL416 4.9 24.6 1.0 O11 A:X9J701 4.9 35.9 1.0 N A:VAL416 4.9 26.5 1.0

H.Qiu, Z.Ali, A.Bender, R.Caldwell, Y.Y.Chen, Z.Fang, A.Gardberg, N.Glaser, A.Goettsche, A.Goutopoulos, R.Grenningloh, B.Hanschke, J.Head, T.Johnson, C.Jones, R.Jones, S.Kulkarni, C.Maurer, F.Morandi, C.Neagu, S.Poetzsch, J.Potnick, R.Schmidt, K.Roe, A.Viacava Follis, C.Wing, X.Zhu, B.Sherer. Discovery of Potent and Selective Reversible Bruton'S Tyrosine Kinase Inhibitors. Bioorg.Med.Chem. V. 40 16163 2021.
ISSN: ESSN 1464-3391
PubMed: 33932711
DOI: 10.1016/J.BMC.2021.116163