Fluorine in PDB 3t9t: Crystal Structure of Btk Mutant (F435T,K596R) Complexed with Imidazo[1,5-A]Quinoxaline

All present enzymatic activity of Crystal Structure of Btk Mutant (F435T,K596R) Complexed with Imidazo[1,5-A]Quinoxaline:
2.7.10.2;

The structure of Crystal Structure of Btk Mutant (F435T,K596R) Complexed with Imidazo[1,5-A]Quinoxaline, PDB code: 3t9t was solved by S.Han, N.Caspers, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.67 / 1.65
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	46.340, 69.350, 47.270, 90.00, 115.70, 90.00
R / Rfree (%)	16.7 / 20.5

The binding sites of Fluorine atom in the Crystal Structure of Btk Mutant (F435T,K596R) Complexed with Imidazo[1,5-A]Quinoxaline (pdb code 3t9t). 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 Crystal Structure of Btk Mutant (F435T,K596R) Complexed with Imidazo[1,5-A]Quinoxaline, PDB code: 3t9t:

Fluorine binding site 1 out of 1 in the Crystal Structure of Btk Mutant (F435T,K596R) Complexed with Imidazo[1,5-A]Quinoxaline


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 Btk Mutant (F435T,K596R) Complexed with Imidazo[1,5-A]Quinoxaline within 5.0Å range: probe atom residue distance (Å) B Occ A:F800 b:23.5 occ:1.00 F22 A:IAQ800 0.0 23.5 1.0 C15 A:IAQ800 1.3 17.3 1.0 C16 A:IAQ800 2.4 18.0 1.0 C14 A:IAQ800 2.4 16.4 1.0 N23 A:IAQ800 2.8 21.1 1.0 O A:SER371 3.0 22.0 1.0 C25 A:IAQ800 3.1 20.9 1.0 C29 A:IAQ800 3.1 23.8 1.0 C26 A:IAQ800 3.2 21.0 1.0 C28 A:IAQ800 3.2 23.5 1.0 C A:SER371 3.3 22.9 1.0 N A:GLY372 3.5 22.8 1.0 CA A:GLY372 3.6 21.3 1.0 C11 A:IAQ800 3.6 16.7 1.0 C13 A:IAQ800 3.7 15.9 1.0 C24 A:IAQ800 3.9 20.3 1.0 N A:SER371 3.9 21.5 1.0 O27 A:IAQ800 4.0 23.0 1.0 CA A:SER371 4.1 22.6 1.0 C12 A:IAQ800 4.2 17.2 1.0 O A:HOH111 4.2 28.9 1.0 C A:GLY370 4.3 20.3 1.0 N30 A:IAQ800 4.4 25.1 1.0 O3 A:GOL1 4.5 35.2 1.0 CG2 A:VAL377 4.5 15.8 1.0 C2 A:GOL1 4.6 30.0 1.0 C31 A:IAQ800 4.7 24.5 1.0 O A:GLY370 4.7 21.2 1.0 O A:HOH57 4.7 22.7 1.0 N10 A:IAQ800 4.7 16.2 1.0 CA A:GLY370 4.8 21.3 1.0 CB A:VAL377 4.9 14.1 1.0 C3 A:GOL1 4.9 27.4 1.0 SG A:CYS442 5.0 21.2 1.0

K.H.Kim, A.Maderna, M.E.Schnute, M.Hegen, S.Mohan, J.Miyashiro, L.Lin, E.Li, S.Keegan, J.Lussier, C.Wrocklage, C.L.Nickerson-Nutter, A.J.Wittwer, H.Soutter, N.Caspers, S.Han, R.Kurumbail, K.Dunussi-Joannopoulos, J.Douhan, A.Wissner. Imidazo[1,5-A]Quinoxalines As Irreversible Btk Inhibitors For the Treatment of Rheumatoid Arthritis. Bioorg.Med.Chem.Lett. V. 21 6258 2011.
ISSN: ISSN 0960-894X
PubMed: 21958547
DOI: 10.1016/J.BMCL.2011.09.008