Fluorine in PDB 6s1j: Crystal Structure of DYRK1A with Small Molecule Inhibitor

All present enzymatic activity of Crystal Structure of DYRK1A with Small Molecule Inhibitor:
2.7.12.1;

The structure of Crystal Structure of DYRK1A with Small Molecule Inhibitor, PDB code: 6s1j was solved by F.J.Sorrell, S.H.Henderson, C.Redondo, N.A.Burgess-Brown, F.Von Delft, C.H.Arrowsmith, C.Bountra, A.M.Edwards, J.M.Elkins, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	59.80 / 1.41
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	99.202, 69.671, 67.440, 90.00, 117.54, 90.00
R / Rfree (%)	15.5 / 17.6

The binding sites of Fluorine atom in the Crystal Structure of DYRK1A with Small Molecule Inhibitor (pdb code 6s1j). 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 DYRK1A with Small Molecule Inhibitor, PDB code: 6s1j:

Fluorine binding site 1 out of 1 in the Crystal Structure of DYRK1A with Small Molecule Inhibitor


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 DYRK1A with Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:18.3 occ:1.00 F A:KRK501 0.0 18.3 1.0 C3 A:KRK501 1.4 16.4 1.0 H6 A:KRK501 2.1 19.7 1.0 C2 A:KRK501 2.3 11.8 1.0 H4 A:KRK501 2.4 14.1 1.0 C A:KRK501 2.4 14.4 1.0 HG13 A:ILE165 2.4 14.4 1.0 H1 A:KRK501 2.5 17.2 1.0 HA3 A:GLY166 2.8 15.3 1.0 HB A:VAL173 2.8 11.7 1.0 N A:KRK501 2.9 12.4 1.0 C1 A:KRK501 3.0 14.6 1.0 HG11 A:VAL173 3.1 12.3 1.0 H2 A:KRK501 3.1 17.5 1.0 O A:ILE165 3.2 12.8 1.0 H5 A:KRK501 3.2 14.1 1.0 CG1 A:ILE165 3.2 12.0 1.0 H A:KRK501 3.3 17.2 1.0 C A:ILE165 3.3 11.3 1.0 HG12 A:VAL173 3.3 12.3 1.0 HD12 A:ILE165 3.4 17.5 1.0 CG1 A:VAL173 3.4 10.3 1.0 N A:GLY166 3.5 11.4 1.0 HB A:ILE165 3.5 16.1 1.0 CB A:VAL173 3.5 9.8 1.0 CA A:GLY166 3.5 12.7 1.0 CD1 A:ILE165 3.6 14.6 1.0 HD11 A:ILE165 3.6 17.5 1.0 HG21 A:VAL173 3.8 12.7 1.0 CB A:ILE165 3.8 13.4 1.0 O A:HOH716 3.9 16.1 1.0 HG12 A:ILE165 4.0 14.4 1.0 H A:GLY166 4.0 13.6 1.0 C4 A:KRK501 4.0 9.9 1.0 HA2 A:GLY166 4.0 15.3 1.0 H3 A:KRK501 4.0 17.5 1.0 CA A:ILE165 4.1 10.5 1.0 CG2 A:VAL173 4.2 10.6 1.0 HG13 A:VAL173 4.4 12.3 1.0 N5 A:KRK501 4.4 10.6 1.0 HG23 A:VAL173 4.5 12.7 1.0 O A:VAL173 4.5 9.1 1.0 HD13 A:ILE165 4.6 17.5 1.0 C A:GLY166 4.6 11.2 1.0 H A:ILE165 4.7 12.4 1.0 O A:HOH785 4.8 18.2 1.0 CA A:VAL173 4.8 7.2 1.0 H10 A:KRK501 4.8 16.5 1.0 N1 A:KRK501 4.8 12.6 1.0 C A:VAL173 4.9 8.3 1.0 HA A:ILE165 4.9 12.7 1.0 N A:ILE165 5.0 10.4 1.0 HG22 A:VAL173 5.0 12.7 1.0

F.J.Sorrell, S.H.Henderson, J.M.Elkins, S.Ward. Kinase Scaffold Repurposing in the Public Domain To Be Published.