Fluorine in PDB 6i15: Crystal Structure of Fascin in Complex with Compound 11

The structure of Crystal Structure of Fascin in Complex with Compound 11, PDB code: 6i15 was solved by A.W.Schuettelkopf, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.08 / 1.91
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	61.180, 92.370, 97.390, 90.00, 90.00, 90.00
R / Rfree (%)	20.3 / 24.3

The binding sites of Fluorine atom in the Crystal Structure of Fascin in Complex with Compound 11 (pdb code 6i15). 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 Fascin in Complex with Compound 11, PDB code: 6i15:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Fascin in Complex with Compound 11


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 Fascin in Complex with Compound 11 within 5.0Å range: probe atom residue distance (Å) B Occ A:F504 b:42.0 occ:1.00 FAL A:GZT504 0.0 42.0 1.0 CAM A:GZT504 1.3 39.5 1.0 FAV A:GZT504 2.2 44.3 1.0 OAN A:GZT504 2.2 36.5 1.0 OAU A:GZT504 2.2 36.9 1.0 CAP A:GZT504 2.9 35.3 1.0 CAO A:GZT504 2.9 36.0 1.0 CB A:TRP101 3.2 27.4 1.0 CG2 A:VAL134 3.4 32.5 1.0 CD2 A:LEU16 3.6 32.4 1.0 CG A:TRP101 3.7 27.8 1.0 CD1 A:TRP101 4.0 27.4 1.0 CAT A:GZT504 4.1 34.0 1.0 CAQ A:GZT504 4.1 33.4 1.0 CB A:TRP132 4.3 26.8 1.0 CD1 A:LEU16 4.5 35.0 1.0 CA A:TRP101 4.5 27.4 1.0 CG A:LEU16 4.7 31.5 1.0 CD2 A:TRP101 4.7 27.8 1.0 C A:TRP101 4.7 27.6 1.0 O A:TRP132 4.9 26.8 1.0 CB A:VAL134 4.9 29.7 1.0 O A:TRP101 4.9 26.2 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Fascin in Complex with Compound 11


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 Fascin in Complex with Compound 11 within 5.0Å range: probe atom residue distance (Å) B Occ A:F504 b:44.3 occ:1.00 FAV A:GZT504 0.0 44.3 1.0 CAM A:GZT504 1.3 39.5 1.0 FAL A:GZT504 2.2 42.0 1.0 OAN A:GZT504 2.3 36.5 1.0 OAU A:GZT504 2.3 36.9 1.0 CAO A:GZT504 3.3 36.0 1.0 CAP A:GZT504 3.3 35.3 1.0 CD1 A:LEU103 3.4 32.5 1.0 CB A:LEU103 3.9 29.9 1.0 O A:SER102 4.1 26.4 1.0 CG1 A:ILE93 4.1 33.2 1.0 CG A:LEU103 4.2 31.8 1.0 CB A:TRP101 4.2 27.4 1.0 CA A:LEU103 4.4 29.4 1.0 C A:SER102 4.5 28.8 1.0 CAT A:GZT504 4.5 34.0 1.0 CAQ A:GZT504 4.5 33.4 1.0 N A:LEU103 4.6 28.6 1.0 CG2 A:ILE93 4.6 32.3 1.0 CD2 A:LEU103 4.6 33.2 1.0 CB A:ILE93 4.8 32.0 1.0 CD1 A:ILE93 4.8 34.3 1.0 CA A:ILE93 4.9 31.0 1.0 CD1 A:LEU16 4.9 35.0 1.0 CD2 A:LEU16 5.0 32.4 1.0 CG A:TRP101 5.0 27.8 1.0

S.Francis, D.Croft, A.W.Schuttelkopf, C.Parry, A.Pugliese, K.Cameron, S.Claydon, M.Drysdale, C.Gardner, A.Gohlke, G.Goodwin, C.H.Gray, J.Konczal, L.Mcdonald, M.Mezna, A.Pannifer, N.R.Paul, L.Machesky, H.Mckinnon, J.Bower. Structure-Based Design, Synthesis and Biological Evaluation of A Novel Series of Isoquinolone and Pyrazolo[4,3-C]Pyridine Inhibitors of Fascin 1 As Potential Anti-Metastatic Agents. Bioorg.Med.Chem.Lett. V. 29 1023 2019.
ISSN: ESSN 1464-3405
PubMed: 30773430
DOI: 10.1016/J.BMCL.2019.01.035