Fluorine in PDB 3miy: X-Ray Crystal Structure of Itk Complexed with Sunitinib

All present enzymatic activity of X-Ray Crystal Structure of Itk Complexed with Sunitinib:
2.7.10.2;

The structure of X-Ray Crystal Structure of Itk Complexed with Sunitinib, PDB code: 3miy was solved by A.Kuglstatter, A.G.Villasenor, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.02 / 1.67
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	39.479, 52.053, 66.106, 98.49, 103.65, 92.84
R / Rfree (%)	20.7 / 23.4

The binding sites of Fluorine atom in the X-Ray Crystal Structure of Itk Complexed with Sunitinib (pdb code 3miy). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the X-Ray Crystal Structure of Itk Complexed with Sunitinib, PDB code: 3miy:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the X-Ray Crystal Structure of Itk Complexed with Sunitinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Crystal Structure of Itk Complexed with Sunitinib within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:23.3 occ:1.00 F29 A:B491 0.0 23.3 1.0 C15 A:B491 1.4 22.6 1.0 C7 A:B491 2.4 22.6 1.0 C5 A:B491 2.4 22.5 1.0 CE A:LYS391 3.3 27.8 1.0 NZ A:LYS391 3.5 28.5 1.0 O A:HOH1006 3.5 38.5 1.0 O A:HOH1008 3.6 43.3 1.0 OG A:SER499 3.6 19.7 1.0 C17 A:B491 3.6 22.6 1.0 C6 A:B491 3.6 22.4 1.0 OD1 A:ASP500 3.9 25.6 1.0 C16 A:B491 4.1 22.1 1.0 CG A:ASP500 4.6 23.3 1.0 OD2 A:ASP500 4.6 26.3 1.0 CE1 A:PHE435 4.7 18.1 1.0 CG2 A:VAL377 4.7 29.1 1.0 CD A:LYS391 4.7 27.4 1.0 CB A:SER499 4.8 18.4 1.0 CD1 A:PHE435 4.8 17.9 1.0 CZ A:PHE435 4.9 17.6 1.0 CD1 A:LEU489 5.0 15.9 1.0 C20 A:B491 5.0 22.4 1.0

Fluorine binding site 2 out of 2 in the X-Ray Crystal Structure of Itk Complexed with Sunitinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of X-Ray Crystal Structure of Itk Complexed with Sunitinib within 5.0Å range: probe atom residue distance (Å) B Occ B:F2 b:21.1 occ:1.00 F29 B:B492 0.0 21.1 1.0 C15 B:B492 1.3 20.2 1.0 C7 B:B492 2.4 20.1 1.0 C5 B:B492 2.4 20.5 1.0 CE B:LYS391 3.1 25.4 1.0 NZ B:LYS391 3.2 26.5 1.0 O B:HOH26 3.3 38.0 1.0 O B:HOH174 3.3 42.3 1.0 C17 B:B492 3.6 19.9 1.0 C6 B:B492 3.6 19.7 1.0 OG B:SER499 3.9 18.5 1.0 O B:HOH1033 3.9 35.1 1.0 C16 B:B492 4.1 20.0 1.0 OD1 B:ASP500 4.2 26.3 1.0 CD B:LYS391 4.4 23.8 1.0 CG2 B:VAL377 4.6 26.3 1.0 CE1 B:PHE435 4.7 18.1 1.0 OD2 B:ASP500 4.7 26.4 1.0 CG B:ASP500 4.8 23.4 1.0 CZ B:PHE435 4.9 18.0 1.0 CD1 B:PHE435 4.9 17.4 1.0 C20 B:B492 5.0 20.3 1.0

A.K.Kutach, A.G.Villasenor, D.Lam, C.Belunis, C.Janson, S.Lok, L.N.Hong, C.M.Liu, J.Deval, T.J.Novak, J.W.Barnett, W.Chu, D.Shaw, A.Kuglstatter. Crystal Structures of Il-2-Inducible T Cell Kinase Complexed with Inhibitors: Insights Into Rational Drug Design and Activity Regulation. Chem.Biol.Drug Des. V. 76 154 2010.
ISSN: ISSN 1747-0277
PubMed: 20545945
DOI: 10.1111/J.1747-0285.2010.00993.X