Fluorine in PDB 6mny: Crystal Structure of Mouse Btk Kinase Domain in Complex with Compound 9A

All present enzymatic activity of Crystal Structure of Mouse Btk Kinase Domain in Complex with Compound 9A:
2.7.10.2;

The structure of Crystal Structure of Mouse Btk Kinase Domain in Complex with Compound 9A, PDB code: 6mny was solved by S.Han, N.Caspers, J.O.Ohren, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	68.10 / 2.80
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	37.945, 63.515, 70.005, 76.77, 85.27, 78.13
R / Rfree (%)	19.6 / 25.7

The binding sites of Fluorine atom in the Crystal Structure of Mouse Btk Kinase Domain in Complex with Compound 9A (pdb code 6mny). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Mouse Btk Kinase Domain in Complex with Compound 9A, PDB code: 6mny:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Mouse Btk Kinase Domain in Complex with Compound 9A


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 Mouse Btk Kinase Domain in Complex with Compound 9A within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:33.0 occ:1.00 F31 A:JVP701 0.0 33.0 1.0 C30 A:JVP701 1.3 32.0 1.0 C29 A:JVP701 2.3 31.5 1.0 C25 A:JVP701 2.4 30.9 1.0 HC29 A:JVP701 2.6 31.8 1.0 O24 A:JVP701 2.7 26.0 1.0 CD1 A:ILE472 3.1 37.5 1.0 CG2 A:ILE472 3.2 36.0 1.0 C28 A:JVP701 3.6 33.3 1.0 C26 A:JVP701 3.7 32.9 1.0 CD1 A:LEU542 3.7 26.4 1.0 CB A:ILE472 3.8 33.5 1.0 CG1 A:ILE472 4.0 33.7 1.0 C3 A:JVP701 4.0 23.4 1.0 C27 A:JVP701 4.1 33.3 1.0 CZ A:PHE442 4.2 23.4 1.0 OD1 A:ASP539 4.5 29.6 1.0 HC4 A:JVP701 4.5 24.6 1.0 NZ A:LYS430 4.5 23.7 1.0 CD A:LYS430 4.5 25.8 1.0 CE1 A:PHE442 4.5 22.7 1.0 HC26 A:JVP701 4.6 32.8 1.0 CE A:LYS430 4.7 24.3 1.0 F32 A:JVP701 4.7 36.3 1.0 CG A:LEU542 4.7 25.4 1.0 CD2 A:LEU542 4.7 26.4 1.0 C4 A:JVP701 4.7 24.3 1.0 HC2 A:JVP701 4.9 21.4 1.0 C2 A:JVP701 5.0 21.0 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Mouse Btk Kinase Domain in Complex with Compound 9A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Mouse Btk Kinase Domain in Complex with Compound 9A within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:36.3 occ:1.00 F32 A:JVP701 0.0 36.3 1.0 C28 A:JVP701 1.3 33.3 1.0 C29 A:JVP701 2.3 31.5 1.0 C27 A:JVP701 2.4 33.3 1.0 HC29 A:JVP701 2.6 31.8 1.0 HC27 A:JVP701 2.6 33.5 1.0 CE A:MET449 3.1 17.8 1.0 CZ A:PHE540 3.3 27.9 1.0 CE1 A:PHE540 3.3 28.2 1.0 CE2 A:PHE540 3.5 30.4 1.0 CD1 A:PHE540 3.6 27.1 1.0 C30 A:JVP701 3.6 32.0 1.0 C26 A:JVP701 3.6 32.9 1.0 N A:ASP539 3.7 21.4 1.0 N A:PHE540 3.7 23.0 1.0 CA A:ASP539 3.7 21.2 1.0 CD2 A:PHE540 3.8 27.1 1.0 CG A:PHE540 3.8 25.1 1.0 C A:ASP539 4.0 26.9 1.0 C25 A:JVP701 4.1 30.9 1.0 O A:PHE540 4.5 30.4 1.0 HC26 A:JVP701 4.5 32.8 1.0 CA A:PHE540 4.6 22.7 1.0 SD A:MET449 4.7 22.6 1.0 F31 A:JVP701 4.7 33.0 1.0 C A:SER538 4.7 25.6 1.0 CG A:LEU542 4.7 25.4 1.0 CD1 A:LEU542 4.7 26.4 1.0 CB A:PHE540 4.8 24.0 1.0 OD1 A:ASP539 4.9 29.6 1.0 C A:PHE540 4.9 28.9 1.0

M.E.Schnute, S.E.Benoit, I.P.Buchler, N.Caspers, M.L.Grapperhaus, S.Han, R.Hotchandani, N.Huang, R.O.Hughes, B.M.Juba, K.H.Kim, E.Liu, E.Mccarthy, D.Messing, J.S.Miyashiro, S.Mohan, T.N.O'connell, J.F.Ohren, M.D.Parikh, M.Schmidt, S.R.Selness, J.R.Springer, V.Thanabal, J.I.Trujillo, D.P.Walker, Z.K.Wan, J.M.Withka, A.J.Wittwer, N.L.Wood, L.Xing, C.W.Zapf, J.Douhan Iii. Aminopyrazole Carboxamide Bruton'S Tyrosine Kinase Inhibitors. Irreversible to Reversible Covalent Reactive Group Tuning. Acs Med Chem Lett V. 10 80 2019.
ISSN: ISSN 1948-5875
PubMed: 30655951
DOI: 10.1021/ACSMEDCHEMLETT.8B00461