Fluorine in PDB 5xyz: The Structure of Human Btk Kinase Domain in Complex with A Covalent Inhibitor

All present enzymatic activity of The Structure of Human Btk Kinase Domain in Complex with A Covalent Inhibitor:
2.7.10.2;

The structure of The Structure of Human Btk Kinase Domain in Complex with A Covalent Inhibitor, PDB code: 5xyz was solved by Y.L.Wang, Y.Z.Sun, R.Cao, D.Liu, Y.T.Xie, L.Li, X.B.Qi, N.Huang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.16 / 2.64
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	59.590, 53.600, 101.635, 90.00, 100.04, 90.00
R / Rfree (%)	26.5 / 32.6

The structure of The Structure of Human Btk Kinase Domain in Complex with A Covalent Inhibitor also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the The Structure of Human Btk Kinase Domain in Complex with A Covalent Inhibitor (pdb code 5xyz). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the The Structure of Human Btk Kinase Domain in Complex with A Covalent Inhibitor, PDB code: 5xyz:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the The Structure of Human Btk Kinase Domain in Complex with A Covalent Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Structure of Human Btk Kinase Domain in Complex with A Covalent Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:62.1 occ:1.00 F9 A:GYL701 0.0 62.1 1.0 C3 A:GYL701 1.2 64.3 1.0 C4 A:GYL701 2.3 64.4 1.0 C2 A:GYL701 2.3 67.5 1.0 C8 A:GYL701 2.8 68.3 1.0 OG A:SER538 3.0 61.6 1.0 CB A:SER538 3.3 54.0 1.0 C5 A:GYL701 3.5 67.5 1.0 C1 A:GYL701 3.5 72.0 1.0 N15 A:GYL701 3.6 69.9 1.0 C6 A:GYL701 4.0 69.0 1.0 CD1 A:LEU528 4.4 40.7 1.0 CA A:SER538 4.5 56.2 1.0 CG1 A:VAL458 4.7 53.6 1.0 CG2 A:VAL458 4.7 54.9 1.0 C17 A:GYL701 4.7 70.9 1.0 CB A:VAL458 4.8 53.9 1.0

Fluorine binding site 2 out of 2 in the The Structure of Human Btk Kinase Domain in Complex with A Covalent Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The Structure of Human Btk Kinase Domain in Complex with A Covalent Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F701 b:61.8 occ:1.00 F9 B:GYL701 0.0 61.8 1.0 C3 B:GYL701 1.3 63.1 1.0 C4 B:GYL701 2.3 58.8 1.0 C2 B:GYL701 2.3 66.0 1.0 C8 B:GYL701 2.7 60.3 1.0 CB B:SER538 3.3 52.8 1.0 OG B:SER538 3.4 50.1 1.0 C5 B:GYL701 3.6 61.1 1.0 C1 B:GYL701 3.6 69.8 1.0 N15 B:GYL701 3.7 61.3 1.0 C6 B:GYL701 4.0 65.0 1.0 CA B:SER538 4.3 54.1 1.0 CD1 B:LEU528 4.5 52.8 1.0 C17 B:GYL701 4.7 59.0 1.0 CG1 B:VAL458 4.7 58.5 1.0 CB B:VAL458 4.8 59.1 1.0 CG2 B:VAL458 4.8 60.2 1.0

Y.Wang, Y.Sun, R.Cao, D.Liu, Y.Xie, L.Li, X.Qi, N.Huang. In Silico Identification of A Novel Hinge-Binding Scaffold For Kinase Inhibitor Discovery. J. Med. Chem. V. 60 8552 2017.
ISSN: ISSN 1520-4804
PubMed: 28945083
DOI: 10.1021/ACS.JMEDCHEM.7B01075