Fluorine in PDB 6fzq: Crystal Structure of Scfv-SM3 in Complex with Compound 3

The structure of Crystal Structure of Scfv-SM3 in Complex with Compound 3, PDB code: 6fzq was solved by I.A.Bermejo, I.Usabiaga, I.Companon, J.Castro-Lopez, A.Insausti, J.A.Fernandez, A.Avenoza, J.H.Busto, J.Jimenez-Barbero, J.L.Asensio, G.Jimenez-Oses, J.M.Peregrina, R.Hurtado-Guerrero, E.J.Cocinero, F.Corzana, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	55.21 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	35.324, 69.639, 90.590, 90.00, 90.00, 90.00
R / Rfree (%)	17.5 / 22.5

The binding sites of Fluorine atom in the Crystal Structure of Scfv-SM3 in Complex with Compound 3 (pdb code 6fzq). 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 Scfv-SM3 in Complex with Compound 3, PDB code: 6fzq:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Scfv-SM3 in Complex with Compound 3


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 Scfv-SM3 in Complex with Compound 3 within 5.0Å range: probe atom residue distance (Å) B Occ P:F101 b:68.5 occ:1.00 F20 P:EEN101 0.0 68.5 1.0 CME P:EEN101 1.4 64.5 1.0 F23 P:EEN101 2.3 68.0 1.0 C2N P:EEN101 2.4 64.2 1.0 CA P:ARG5 2.5 41.6 1.0 CB P:ARG5 2.6 41.5 1.0 N P:ARG5 2.9 38.3 1.0 N2 P:EEN101 3.0 61.4 1.0 CG P:ARG5 3.1 44.2 1.0 O2N P:EEN101 3.3 63.4 1.0 C P:THR4 3.6 38.4 1.0 O P:THR4 3.8 38.0 1.0 CZ P:ARG5 3.8 50.9 1.0 NE P:ARG5 3.9 48.5 1.0 O P:HOH205 3.9 42.1 1.0 NH2 P:ARG5 3.9 53.0 1.0 C P:ARG5 4.0 43.6 1.0 CD P:ARG5 4.1 46.1 1.0 CD P:PRO6 4.2 53.2 1.0 C2 P:EEN101 4.3 60.3 1.0 NH1 P:ARG5 4.3 51.2 1.0 N P:PRO6 4.5 51.2 1.0 O P:HOH202 4.5 31.4 1.0 OG1 P:THR4 4.6 35.1 1.0 OD1 P:ASP3 4.6 29.0 1.0 C1 P:EEN101 4.7 61.0 1.0 CA P:THR4 4.7 35.2 1.0 N P:THR4 4.9 33.0 1.0 O P:ARG5 4.9 41.5 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Scfv-SM3 in Complex with Compound 3


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 Scfv-SM3 in Complex with Compound 3 within 5.0Å range: probe atom residue distance (Å) B Occ P:F101 b:68.0 occ:1.00 F23 P:EEN101 0.0 68.0 1.0 CME P:EEN101 1.4 64.5 1.0 F20 P:EEN101 2.3 68.5 1.0 C2N P:EEN101 2.4 64.2 1.0 N2 P:EEN101 2.8 61.4 1.0 O P:HOH205 3.2 42.1 1.0 NH1 P:ARG5 3.4 51.2 1.0 O2N P:EEN101 3.4 63.4 1.0 CZ P:ARG5 3.6 50.9 1.0 NH2 P:ARG5 3.9 53.0 1.0 C2 P:EEN101 4.2 60.3 1.0 NE P:ARG5 4.2 48.5 1.0 CB P:ARG5 4.2 41.5 1.0 O P:HOH202 4.3 31.4 1.0 O3 P:EEN101 4.4 60.5 1.0 N P:ARG5 4.6 38.3 1.0 CA P:ARG5 4.6 41.6 1.0 C3 P:EEN101 4.7 59.5 1.0 CG P:ARG5 4.7 44.2 1.0

I.A.Bermejo, I.Usabiaga, I.Companon, J.Castro-Lopez, A.Insausti, J.A.Fernandez, A.Avenoza, J.H.Busto, J.Jimenez-Barbero, J.L.Asensio, J.M.Peregrina, G.Jimenez-Oses, R.Hurtado-Guerrero, E.J.Cocinero, F.Corzana. Water Sculpts the Distinctive Shapes and Dynamics of the Tumor-Associated Carbohydrate Tn Antigens: Implications For Their Molecular Recognition. J.Am.Chem.Soc. V. 140 9952 2018.
ISSN: ESSN 1520-5126
PubMed: 30004703
DOI: 10.1021/JACS.8B04801