Fluorine in PDB 2c4f: Crystal Structure of Factor VII.Stf Complexed with PD0297121

All present enzymatic activity of Crystal Structure of Factor VII.Stf Complexed with PD0297121:
3.4.21.21;

The structure of Crystal Structure of Factor VII.Stf Complexed with PD0297121, PDB code: 2c4f was solved by J.T.Kohrt, E.Zhang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.72
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	70.993, 81.302, 125.860, 90.00, 90.00, 90.00
R / Rfree (%)	22.9 / n/a

The structure of Crystal Structure of Factor VII.Stf Complexed with PD0297121 also contains other interesting chemical elements:

Calcium

(Ca)

5 atoms

The binding sites of Fluorine atom in the Crystal Structure of Factor VII.Stf Complexed with PD0297121 (pdb code 2c4f). 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 Factor VII.Stf Complexed with PD0297121, PDB code: 2c4f:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Factor VII.Stf Complexed with PD0297121


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 Factor VII.Stf Complexed with PD0297121 within 5.0Å range: probe atom residue distance (Å) B Occ H:F302 b:23.2 occ:1.00 F1 H:GIL302 0.0 23.2 1.0 C12 H:GIL302 1.4 23.1 1.0 C11 H:GIL302 2.4 20.7 1.0 C13 H:GIL302 2.4 24.8 1.0 O1 H:GIL302 2.9 19.3 1.0 N4 H:GIL302 2.9 27.1 1.0 C16 H:GIL302 3.1 27.5 1.0 O H:GLY216 3.1 21.3 1.0 C5 H:GIL302 3.2 17.2 1.0 N H:GLY216 3.3 16.8 1.0 CB H:TRP215 3.3 14.6 1.0 CA H:TRP215 3.6 15.6 1.0 C20 H:GIL302 3.6 28.4 1.0 N3 H:GIL302 3.7 21.9 1.0 C14 H:GIL302 3.7 26.8 1.0 C6 H:GIL302 3.7 16.8 1.0 C4 H:GIL302 3.8 17.4 1.0 C H:TRP215 4.0 15.6 1.0 C18 H:GIL302 4.1 32.1 1.0 C10 H:GIL302 4.1 28.1 1.0 C H:GLY216 4.1 20.2 1.0 C15 H:GIL302 4.1 24.2 1.0 CA H:GLY216 4.3 17.4 1.0 C19 H:GIL302 4.4 29.5 1.0 CG H:TRP215 4.6 14.3 1.0 C1 H:GIL302 4.7 16.0 1.0 O H:SER214 4.7 15.9 1.0 C3 H:GIL302 4.8 15.9 1.0 F2 H:GIL302 4.8 27.6 1.0 CE3 H:TRP215 4.9 15.5 1.0 N H:TRP215 4.9 13.8 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Factor VII.Stf Complexed with PD0297121


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 Factor VII.Stf Complexed with PD0297121 within 5.0Å range: probe atom residue distance (Å) B Occ H:F302 b:27.6 occ:1.00 F2 H:GIL302 0.0 27.6 1.0 C14 H:GIL302 1.3 26.8 1.0 C15 H:GIL302 2.3 24.2 1.0 C13 H:GIL302 2.4 24.8 1.0 O2 H:GIL302 2.6 25.5 1.0 N4 H:GIL302 2.9 27.1 1.0 C10 H:GIL302 3.0 28.1 1.0 N3 H:GIL302 3.6 21.9 1.0 C12 H:GIL302 3.7 23.1 1.0 C17 H:GIL302 3.8 30.2 1.0 C16 H:GIL302 4.0 27.5 1.0 C21 H:GIL302 4.0 25.0 1.0 C19 H:GIL302 4.0 29.5 1.0 C11 H:GIL302 4.1 20.7 1.0 O4 H:GIL302 4.2 20.1 1.0 C18 H:GIL302 4.2 32.1 1.0 CD2 H:HIS57 4.6 20.5 1.0 C26 H:GIL302 4.8 27.6 1.0 F1 H:GIL302 4.8 23.2 1.0 C29 H:GIL302 4.9 23.2 1.0 NE2 H:HIS57 4.9 21.0 1.0 C22 H:GIL302 4.9 24.1 1.0

J.T.Kohrt, K.J.Filipski, W.L.Cody, C.Cai, D.A.Dudley, C.A.V.Huis, J.A.Willardsen, L.S.Narasimhan, E.Zhang, S.T.Rapundalo, K.Saiya-Cork, R.J.Leadley, J.J.Edmunds. The Discovery of Fluoropyridine-Based Inhibitors of the Factor Viia/Tf Complex--Part 2 Bioorg.Med.Chem.Lett. V. 16 1060 2006.
ISSN: ISSN 0960-894X
PubMed: 16289811
DOI: 10.1016/J.BMCL.2005.10.076