Fluorine in PDB 6x3n: Co-Structure of Btk Kinase Domain with L-005085737 Inhibitor

All present enzymatic activity of Co-Structure of Btk Kinase Domain with L-005085737 Inhibitor:
2.7.10.2;

The structure of Co-Structure of Btk Kinase Domain with L-005085737 Inhibitor, PDB code: 6x3n 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)	31.47 / 1.95
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	72.410, 104.830, 38.100, 90.00, 90.00, 90.00
R / Rfree (%)	21.4 / 24.2

The binding sites of Fluorine atom in the Co-Structure of Btk Kinase Domain with L-005085737 Inhibitor (pdb code 6x3n). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Co-Structure of Btk Kinase Domain with L-005085737 Inhibitor, PDB code: 6x3n:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Co-Structure of Btk Kinase Domain with L-005085737 Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Co-Structure of Btk Kinase Domain with L-005085737 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:82.9 occ:1.00 F33 A:ULV701 0.0 82.9 1.0 C32 A:ULV701 1.3 82.0 1.0 F34 A:ULV701 2.1 84.6 1.0 F35 A:ULV701 2.1 81.7 1.0 C30 A:ULV701 2.4 77.1 1.0 C31 A:ULV701 2.8 73.6 1.0 CD1 A:ILE432 3.1 75.0 1.0 C29 A:ULV701 3.6 74.8 1.0 CG1 A:ILE432 4.1 74.5 1.0 CG1 A:ILE472 4.1 39.8 1.0 C26 A:ULV701 4.2 69.3 1.0 CD1 A:ILE472 4.4 47.4 1.0 CD2 A:PHE413 4.6 89.4 1.0 C28 A:ULV701 4.7 73.8 1.0 CE2 A:PHE413 4.7 92.9 1.0 CD1 A:LEU542 4.8 93.1 1.0 CE A:MET449 4.8 61.1 1.0 O25 A:ULV701 4.9 50.6 1.0 N27 A:ULV701 5.0 72.4 1.0

Fluorine binding site 2 out of 3 in the Co-Structure of Btk Kinase Domain with L-005085737 Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Co-Structure of Btk Kinase Domain with L-005085737 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:84.6 occ:1.00 F34 A:ULV701 0.0 84.6 1.0 C32 A:ULV701 1.3 82.0 1.0 F33 A:ULV701 2.1 82.9 1.0 F35 A:ULV701 2.1 81.7 1.0 C30 A:ULV701 2.4 77.1 1.0 C29 A:ULV701 2.8 74.8 1.0 CB A:GLU445 3.2 80.9 1.0 C31 A:ULV701 3.6 73.6 1.0 CD1 A:LEU542 3.8 93.1 1.0 CG A:GLU445 3.9 94.7 1.0 C28 A:ULV701 4.1 73.8 1.0 CA A:GLU445 4.5 79.4 1.0 C A:GLU445 4.5 77.4 1.0 CE A:MET449 4.6 61.1 1.0 N A:ALA446 4.7 70.2 1.0 C26 A:ULV701 4.7 69.3 1.0 CE2 A:PHE442 4.7 1.0 1.0 N27 A:ULV701 5.0 72.4 1.0

Fluorine binding site 3 out of 3 in the Co-Structure of Btk Kinase Domain with L-005085737 Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Co-Structure of Btk Kinase Domain with L-005085737 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:81.7 occ:1.00 F35 A:ULV701 0.0 81.7 1.0 C32 A:ULV701 1.3 82.0 1.0 F33 A:ULV701 2.1 82.9 1.0 F34 A:ULV701 2.1 84.6 1.0 C30 A:ULV701 2.4 77.1 1.0 CE A:MET449 3.0 61.1 1.0 C31 A:ULV701 3.2 73.6 1.0 C29 A:ULV701 3.3 74.8 1.0 CD1 A:ILE472 3.7 47.4 1.0 CG1 A:ILE472 3.9 39.8 1.0 SD A:MET449 4.1 63.8 1.0 C26 A:ULV701 4.4 69.3 1.0 C28 A:ULV701 4.5 73.8 1.0 N A:ALA446 4.6 70.2 1.0 CB A:GLU445 4.6 80.9 1.0 CD1 A:ILE432 4.6 75.0 1.0 CG2 A:ILE472 4.6 39.3 1.0 CA A:ALA446 4.7 68.3 1.0 C A:GLU445 4.8 77.4 1.0 CB A:ALA446 4.8 68.9 1.0 CB A:ILE472 4.9 39.3 1.0 N27 A:ULV701 5.0 72.4 1.0

J.Liu, D.Guiadeen, A.Krikorian, X.Gao, J.Wang, S.Babu Boga, A.B.Alhassan, W.Yu, O.Selyutin, Y.Yu, R.Anand, J.Xu, J.Kelly, J.L.Duffy, S.Liu, C.Yang, H.Wu, J.Cai, C.Bennett, K.M.Maloney, S.Tyagarajan, Y.D.Gao, T.O.Fischmann, J.Presland, M.Mansueto, Z.Xu, E.Leccese, J.Zhang-Hoover, I.Knemeyer, C.G.Garlisi, P.Stivers, P.E.Brandish, A.Hicks, R.Kim, J.A.Kozlowski. Potent, Non-Covalent Reversible Btk Inhibitors with 8-Amino-Imidazo[1,5-A]Pyrazine Core Featuring 3-Position Bicyclic Ring Substitutes. Bioorg.Med.Chem.Lett. V. 30 27390 2020.
ISSN: ESSN 1464-3405
PubMed: 32738973
DOI: 10.1016/J.BMCL.2020.127390