Fluorine in PDB 4lud: Crystal Structure of Hck in Complex with the Fluorescent Compound SKF86002

All present enzymatic activity of Crystal Structure of Hck in Complex with the Fluorescent Compound SKF86002:
2.7.10.2;

The structure of Crystal Structure of Hck in Complex with the Fluorescent Compound SKF86002, PDB code: 4lud was solved by L.J.Parker, A.Tanaka, N.Handa, K.Honda, Y.Tomabechi, M.Shirouzu, S.Yokoyama, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.76 / 2.85
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	48.300, 73.400, 180.290, 90.00, 96.77, 90.00
R / Rfree (%)	21.2 / 26.1

The structure of Crystal Structure of Hck in Complex with the Fluorescent Compound SKF86002 also contains other interesting chemical elements:

Calcium	(Ca)	3 atoms
Chlorine	(Cl)	2 atoms

The binding sites of Fluorine atom in the Crystal Structure of Hck in Complex with the Fluorescent Compound SKF86002 (pdb code 4lud). 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 Hck in Complex with the Fluorescent Compound SKF86002, PDB code: 4lud:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Hck in Complex with the Fluorescent Compound SKF86002


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 Hck in Complex with the Fluorescent Compound SKF86002 within 5.0Å range: probe atom residue distance (Å) B Occ A:F603 b:81.8 occ:1.00 F21 A:SK8603 0.0 81.8 1.0 C3 A:SK8603 1.3 69.3 1.0 C4 A:SK8603 2.4 60.6 1.0 C2 A:SK8603 2.4 71.6 1.0 CG2 A:THR338 3.1 43.1 1.0 O A:ILE336 3.3 60.5 1.0 CG2 A:ILE336 3.3 47.4 1.0 OG1 A:THR338 3.5 41.6 1.0 C5 A:SK8603 3.6 56.0 1.0 C1 A:SK8603 3.6 85.7 1.0 CB A:LYS295 3.6 54.2 1.0 CB A:ILE336 3.7 69.0 1.0 C A:ILE336 4.0 67.4 1.0 CB A:THR338 4.0 87.7 1.0 N A:LYS295 4.1 46.8 1.0 C6 A:SK8603 4.2 57.8 1.0 O A:ALA293 4.4 45.2 1.0 N A:THR338 4.5 42.8 1.0 CA A:ILE336 4.5 53.5 1.0 CA A:LYS295 4.5 47.9 1.0 CD A:LYS295 4.7 62.5 1.0 N A:ILE337 4.8 49.1 1.0 CG A:LYS295 4.8 56.2 1.0 C A:ILE337 4.9 58.1 1.0 CA A:THR338 4.9 42.0 1.0 CE A:LYS295 4.9 73.2 1.0 C A:VAL294 4.9 45.9 1.0 CG1 A:ILE336 4.9 68.6 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Hck in Complex with the Fluorescent Compound SKF86002


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 Hck in Complex with the Fluorescent Compound SKF86002 within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:44.7 occ:0.80 F21 B:SK8601 0.0 44.7 0.8 C3 B:SK8601 1.3 50.4 0.8 C4 B:SK8601 2.4 44.4 0.8 C2 B:SK8601 2.4 39.0 0.8 CG2 B:THR338 3.2 31.3 1.0 CG2 B:ILE336 3.2 35.3 1.0 O B:ILE336 3.5 60.0 1.0 C5 B:SK8601 3.6 20.7 0.8 C1 B:SK8601 3.6 48.5 0.8 OG1 B:THR338 3.7 29.4 1.0 CB B:ILE336 3.7 66.7 1.0 CB B:LYS295 3.7 47.2 1.0 CB B:THR338 4.1 82.4 1.0 C B:ILE336 4.1 66.6 1.0 C6 B:SK8601 4.2 44.6 0.8 N B:LYS295 4.4 47.0 1.0 CA B:ILE336 4.6 56.5 1.0 CD B:LYS295 4.6 67.1 1.0 O B:ALA293 4.7 48.4 1.0 N B:THR338 4.7 32.9 1.0 CA B:LYS295 4.7 43.5 1.0 OD1 B:ASP404 4.8 64.3 1.0 CG B:LYS295 4.8 55.3 1.0 CE B:LYS295 4.8 70.3 1.0 CD1 B:ILE336 4.8 79.4 1.0 CG1 B:ILE336 4.9 63.7 1.0 N B:ILE337 4.9 49.7 1.0

L.J.Parker, S.Taruya, K.Tsuganezawa, N.Ogawa, J.Mikuni, K.Honda, T.Tomabechi, N.Handa, M.Shirouzu, S.Yokoyama, A.Tanaka. Kinase Crystal Identification and Atp-Competitive Inhibitor Screening Using the Fluorescent Ligand SKF86002 Acta Crystallogr.,Sect.D V. 70 392 2014.
ISSN: ISSN 0907-4449
DOI: 10.1107/S1399004713028654