Fluorine in PDB 6o8i: Btk in Complex with Inhibitor

All present enzymatic activity of Btk in Complex with Inhibitor:
2.7.10.2;

The structure of Btk in Complex with Inhibitor, PDB code: 6o8i was solved by M.Pokross, A.J.Tebben, S.H.Watterson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.79 / 1.42
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	72.131, 105.334, 38.052, 90.00, 90.00, 90.00
R / Rfree (%)	19.2 / 22.2

The binding sites of Fluorine atom in the Btk in Complex with Inhibitor (pdb code 6o8i). 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 Btk in Complex with Inhibitor, PDB code: 6o8i:

Fluorine binding site 1 out of 1 in the Btk in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Btk in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F4000 b:21.6 occ:1.00 F1 A:LTJ4000 0.0 21.6 1.0 C2 A:LTJ4000 1.4 19.4 1.0 C3 A:LTJ4000 2.3 18.9 1.0 C1 A:LTJ4000 2.4 19.3 1.0 N1 A:LTJ4000 2.8 21.4 1.0 C10 A:LTJ4000 3.0 22.9 1.0 CA A:LEU547 3.4 37.0 1.0 CG1 A:VAL546 3.4 32.7 1.0 O A:VAL546 3.4 36.4 1.0 C14 A:LTJ4000 3.4 21.8 1.0 C A:VAL546 3.6 37.2 1.0 N A:LEU547 3.6 35.5 1.0 C4 A:LTJ4000 3.6 17.6 1.0 CB A:LEU547 3.6 37.8 1.0 C6 A:LTJ4000 3.7 17.6 1.0 C5 A:LTJ4000 4.1 18.4 1.0 O A:HOH4157 4.1 33.1 1.0 CG2 A:VAL416 4.2 30.3 1.0 CG1 A:VAL416 4.3 30.2 1.0 CB A:VAL546 4.4 33.3 1.0 C11 A:LTJ4000 4.4 22.2 1.0 O A:HOH4205 4.5 19.7 1.0 CA A:VAL546 4.6 30.9 1.0 CB A:VAL416 4.7 30.8 1.0 C A:LEU547 4.7 43.0 1.0 C13 A:LTJ4000 4.8 21.1 1.0 CG A:LEU547 4.8 43.0 1.0 C7 A:LTJ4000 4.9 16.9 1.0 C12 A:LTJ4000 4.9 22.8 1.0 C9 A:LTJ4000 4.9 19.4 1.0 CD1 A:LEU528 5.0 16.2 1.0

S.H.Watterson, Q.Liu, M.Beaudoin Bertrand, D.G.Batt, L.Li, M.A.Pattoli, S.Skala, L.Cheng, M.T.Obermeier, R.Moore, Z.Yang, R.Vickery, P.A.Elzinga, L.Discenza, C.D'arienzo, K.M.Gillooly, T.L.Taylor, C.Pulicicchio, Y.Zhang, E.Heimrich, K.W.Mcintyre, Q.Ruan, R.A.Westhouse, I.M.Catlett, N.Zheng, C.Chaudhry, J.Dai, M.A.Galella, A.J.Tebben, M.Pokross, J.Li, R.Zhao, D.Smith, R.Rampulla, A.Allentoff, M.A.Wallace, A.Mathur, L.Salter-Cid, J.E.Macor, P.H.Carter, A.Fura, J.R.Burke, J.A.Tino. Discovery of Branebrutinib (Bms-986195): A Strategy For Identifying A Highly Potent and Selective Covalent Inhibitor Providing Rapid in Vivo Inactivation of Bruton'S Tyrosine Kinase (Btk). J. Med. Chem. V. 62 3228 2019.
ISSN: ISSN 1520-4804
PubMed: 30893553
DOI: 10.1021/ACS.JMEDCHEM.9B00167