Fluorine in PDB 5fbo: Btk-Inhibitor Co-Structure

All present enzymatic activity of Btk-Inhibitor Co-Structure:
2.7.10.2;

The structure of Btk-Inhibitor Co-Structure, PDB code: 5fbo was solved by T.O.Fischmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.08 / 1.89
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	72.390, 104.470, 38.080, 90.00, 90.00, 90.00
R / Rfree (%)	21.1 / 23.6

The binding sites of Fluorine atom in the Btk-Inhibitor Co-Structure (pdb code 5fbo). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Btk-Inhibitor Co-Structure, PDB code: 5fbo:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Btk-Inhibitor Co-Structure


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Btk-Inhibitor Co-Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:50.7 occ:1.00 F23 A:5WH1001 0.0 50.7 1.0 C18 A:5WH1001 1.4 46.1 1.0 C19 A:5WH1001 2.3 47.7 1.0 C17 A:5WH1001 2.4 40.0 1.0 C09 A:5WH1001 2.8 32.5 1.0 CG1 A:VAL416 3.2 46.4 1.0 C05 A:5WH1001 3.2 30.0 1.0 CB A:ALA428 3.3 32.5 1.0 N11 A:5WH1001 3.3 31.3 1.0 C04 A:5WH1001 3.5 31.5 1.0 C20 A:5WH1001 3.6 51.5 1.0 C22 A:5WH1001 3.6 45.1 1.0 N08 A:5WH1001 3.8 34.0 1.0 OG1 A:THR474 3.8 32.8 1.0 C21 A:5WH1001 4.1 47.0 1.0 CB A:LYS430 4.1 46.4 1.0 C A:ALA428 4.2 35.4 1.0 CG2 A:VAL416 4.3 46.7 1.0 N06 A:5WH1001 4.3 28.0 1.0 CB A:VAL416 4.3 46.8 1.0 CD A:LYS430 4.3 68.5 1.0 CA A:ALA428 4.4 32.0 1.0 N A:ILE429 4.5 34.3 1.0 C07 A:5WH1001 4.5 32.5 1.0 N A:LYS430 4.5 42.4 1.0 O A:ALA428 4.6 33.3 1.0 N01 A:5WH1001 4.7 30.6 1.0 CG2 A:THR474 4.7 30.2 1.0 C A:ILE429 4.7 42.1 1.0 CA A:LYS430 4.7 44.4 1.0 C24 A:5WH1001 4.8 60.3 1.0 CG A:LYS430 4.8 56.5 1.0 CB A:THR474 4.8 31.2 1.0 O25 A:5WH1001 4.9 59.6 1.0

Fluorine binding site 2 out of 4 in the Btk-Inhibitor Co-Structure


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Btk-Inhibitor Co-Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:90.9 occ:1.00 F34 A:5WH1001 0.0 90.9 1.0 C33 A:5WH1001 1.3 91.4 1.0 F36 A:5WH1001 2.1 93.2 1.0 F35 A:5WH1001 2.1 93.6 1.0 C31 A:5WH1001 2.4 86.6 1.0 C32 A:5WH1001 2.8 82.6 1.0 CD1 A:ILE472 3.3 46.5 1.0 CE A:MET449 3.3 67.9 1.0 CG1 A:ILE472 3.5 41.5 1.0 C30 A:5WH1001 3.6 85.3 1.0 C27 A:5WH1001 4.2 78.5 1.0 CG2 A:ILE472 4.2 41.2 1.0 SD A:MET449 4.3 70.8 1.0 CB A:ILE472 4.4 40.7 1.0 O25 A:5WH1001 4.5 59.6 1.0 C29 A:5WH1001 4.7 84.1 1.0 CD1 A:ILE432 4.8 81.2 1.0 N28 A:5WH1001 5.0 81.7 1.0

Fluorine binding site 3 out of 4 in the Btk-Inhibitor Co-Structure


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Btk-Inhibitor Co-Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:93.6 occ:1.00 F35 A:5WH1001 0.0 93.6 1.0 C33 A:5WH1001 1.3 91.4 1.0 F34 A:5WH1001 2.1 90.9 1.0 F36 A:5WH1001 2.1 93.2 1.0 C31 A:5WH1001 2.4 86.6 1.0 C30 A:5WH1001 3.2 85.3 1.0 C32 A:5WH1001 3.3 82.6 1.0 CD1 A:LEU542 3.6 82.3 1.0 CE A:MET437 4.1 0.6 1.0 CB A:GLU445 4.1 81.1 1.0 CE2 A:PHE413 4.4 92.6 1.0 C29 A:5WH1001 4.4 84.1 1.0 SD A:MET437 4.4 0.9 1.0 C27 A:5WH1001 4.5 78.5 1.0 CG A:GLU445 4.5 92.2 1.0 CD2 A:PHE413 4.8 89.2 1.0 CE A:MET449 4.9 67.9 1.0 N28 A:5WH1001 5.0 81.7 1.0

Fluorine binding site 4 out of 4 in the Btk-Inhibitor Co-Structure


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Btk-Inhibitor Co-Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:93.2 occ:1.00 F36 A:5WH1001 0.0 93.2 1.0 C33 A:5WH1001 1.3 91.4 1.0 F34 A:5WH1001 2.1 90.9 1.0 F35 A:5WH1001 2.1 93.6 1.0 C31 A:5WH1001 2.4 86.6 1.0 C30 A:5WH1001 2.8 85.3 1.0 CB A:GLU445 3.1 81.1 1.0 CE A:MET449 3.2 67.9 1.0 C32 A:5WH1001 3.6 82.6 1.0 C A:GLU445 3.6 79.1 1.0 N A:ALA446 3.7 72.1 1.0 O A:GLU445 3.9 78.7 1.0 CA A:GLU445 4.0 79.8 1.0 SD A:MET449 4.1 70.8 1.0 C29 A:5WH1001 4.2 84.1 1.0 CG A:GLU445 4.2 92.2 1.0 CA A:ALA446 4.2 70.4 1.0 CG A:MET449 4.6 65.5 1.0 C27 A:5WH1001 4.7 78.5 1.0 CB A:ALA446 4.7 71.1 1.0 CD1 A:LEU542 4.8 82.3 1.0 N A:GLU445 4.9 81.5 1.0 N28 A:5WH1001 5.0 81.7 1.0

J.Liu, D.Guiadeen, A.Krikorian, X.Gao, J.Wang, S.B.Boga, A.B.Alhassan, Y.Yu, H.Vaccaro, S.Liu, C.Yang, H.Wu, A.Cooper, J.De Man, A.Kaptein, K.Maloney, V.Hornak, Y.D.Gao, T.O.Fischmann, H.Raaijmakers, D.Vu-Pham, J.Presland, M.Mansueto, Z.Xu, E.Leccese, J.Zhang-Hoover, I.Knemeyer, C.G.Garlisi, N.Bays, P.Stivers, P.E.Brandish, A.Hicks, R.Kim, J.A.Kozlowski. Discovery of 8-Amino-Imidazo[1,5-A]Pyrazines As Reversible Btk Inhibitors For the Treatment of Rheumatoid Arthritis. Acs Med Chem Lett V. 7 198 2016.
ISSN: ISSN 1948-5875
PubMed: 26985298
DOI: 10.1021/ACSMEDCHEMLETT.5B00463