Fluorine in PDB 6fzr: Crystal Structure of Scfv-SM3 in Complex with Compound 2

The structure of Crystal Structure of Scfv-SM3 in Complex with Compound 2, PDB code: 6fzr 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)	55.15 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	35.274, 69.431, 90.778, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 23.2

The binding sites of Fluorine atom in the Crystal Structure of Scfv-SM3 in Complex with Compound 2 (pdb code 6fzr). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of Scfv-SM3 in Complex with Compound 2, PDB code: 6fzr:

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


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 2 within 5.0Å range: probe atom residue distance (Å) B Occ P:F101 b:79.5 occ:1.00 F23 P:EEQ101 0.0 79.5 1.0 CME P:EEQ101 1.1 77.2 1.0 C2N P:EEQ101 2.1 76.4 1.0 O2N P:EEQ101 2.7 73.8 1.0 CB P:ARG5 3.1 48.4 1.0 N2 P:EEQ101 3.1 75.2 1.0 CA P:ARG5 3.1 47.1 1.0 CG P:ARG5 3.3 51.2 1.0 NH2 P:ARG5 3.3 58.0 1.0 CZ P:ARG5 3.5 57.0 1.0 N P:ARG5 3.6 45.2 1.0 NE P:ARG5 3.8 55.8 1.0 NH1 P:ARG5 4.0 56.8 1.0 CD P:ARG5 4.1 53.6 1.0 O P:HOH205 4.1 54.3 1.0 C P:THR4 4.2 43.7 1.0 O P:THR4 4.4 43.4 1.0 C2 P:EEQ101 4.4 76.0 1.0 O P:HOH202 4.6 39.7 1.0 C P:ARG5 4.6 48.5 1.0 CD P:PRO6 4.6 54.7 1.0 C1 P:EEQ101 4.9 77.2 1.0 OG1 P:THR4 5.0 41.8 1.0 OD1 P:ASP3 5.0 32.8 1.0 N P:PRO6 5.0 53.8 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