Fluorine in PDB 6bcr: Complex of 14-3-3 Theta with An IRSP53 Peptide Phosphorylated at T340

The structure of Complex of 14-3-3 Theta with An IRSP53 Peptide Phosphorylated at T340, PDB code: 6bcr was solved by D.J.Kast, R.Dominguez, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.29 / 1.99
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	60.007, 69.114, 84.560, 105.25, 95.72, 115.04
R / Rfree (%)	19.5 / 22.9

The structure of Complex of 14-3-3 Theta with An IRSP53 Peptide Phosphorylated at T340 also contains other interesting chemical elements:

Magnesium

(Mg)

5 atoms

The binding sites of Fluorine atom in the Complex of 14-3-3 Theta with An IRSP53 Peptide Phosphorylated at T340 (pdb code 6bcr). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Complex of 14-3-3 Theta with An IRSP53 Peptide Phosphorylated at T340, PDB code: 6bcr:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Complex of 14-3-3 Theta with An IRSP53 Peptide Phosphorylated at T340


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Complex of 14-3-3 Theta with An IRSP53 Peptide Phosphorylated at T340 within 5.0Å range: probe atom residue distance (Å) B Occ E:F301 b:58.5 occ:1.00 F1 E:ETF301 0.0 58.5 1.0 C1 E:ETF301 1.3 56.4 1.0 F2 E:ETF301 2.2 63.0 1.0 F3 E:ETF301 2.2 59.2 1.0 C2 E:ETF301 2.3 53.4 1.0 H21 E:ETF301 2.4 64.2 1.0 H22 E:ETF301 2.6 64.2 1.0 O E:ETF301 3.5 65.6 1.0 HE1 E:PHE196 3.7 63.2 1.0 HO E:ETF301 4.0 78.8 1.0 CE1 E:PHE196 4.6 52.6 1.0 HZ E:PHE196 4.6 60.0 1.0 HG13 E:ILE200 4.7 75.3 1.0 HD11 E:ILE200 4.9 78.5 1.0 CZ E:PHE196 5.0 50.0 1.0 HD12 E:ILE200 5.0 78.5 1.0

Fluorine binding site 2 out of 6 in the Complex of 14-3-3 Theta with An IRSP53 Peptide Phosphorylated at T340


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Complex of 14-3-3 Theta with An IRSP53 Peptide Phosphorylated at T340 within 5.0Å range: probe atom residue distance (Å) B Occ E:F301 b:63.0 occ:1.00 F2 E:ETF301 0.0 63.0 1.0 C1 E:ETF301 1.3 56.4 1.0 F3 E:ETF301 2.2 59.2 1.0 F1 E:ETF301 2.2 58.5 1.0 C2 E:ETF301 2.3 53.4 1.0 H21 E:ETF301 2.6 64.2 1.0 O E:ETF301 2.7 65.6 1.0 HO E:ETF301 3.0 78.8 1.0 H22 E:ETF301 3.2 64.2 1.0 HZ E:PHE196 4.8 60.0 1.0 HD12 E:ILE200 4.8 78.5 1.0 HE1 E:PHE196 4.8 63.2 1.0 HD11 E:ILE200 4.9 78.5 1.0

Fluorine binding site 3 out of 6 in the Complex of 14-3-3 Theta with An IRSP53 Peptide Phosphorylated at T340


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Complex of 14-3-3 Theta with An IRSP53 Peptide Phosphorylated at T340 within 5.0Å range: probe atom residue distance (Å) B Occ E:F301 b:59.2 occ:1.00 F3 E:ETF301 0.0 59.2 1.0 C1 E:ETF301 1.3 56.4 1.0 F2 E:ETF301 2.2 63.0 1.0 F1 E:ETF301 2.2 58.5 1.0 C2 E:ETF301 2.3 53.4 1.0 H22 E:ETF301 2.5 64.2 1.0 O E:ETF301 2.9 65.6 1.0 HZ E:PHE196 3.1 60.0 1.0 H21 E:ETF301 3.2 64.2 1.0 HE1 E:PHE196 3.5 63.2 1.0 HO E:ETF301 3.7 78.8 1.0 CZ E:PHE196 3.7 50.0 1.0 HD2 E:ARG222 3.8 71.0 1.0 CE1 E:PHE196 3.9 52.6 1.0 CZ E:ARG222 3.9 60.1 1.0 NE E:ARG222 4.0 61.5 1.0 NH2 E:ARG222 4.2 57.6 1.0 HE E:ARG222 4.2 73.8 1.0 HH21 E:ARG222 4.3 69.1 1.0 CD E:ARG222 4.3 59.1 1.0 NH1 E:ARG222 4.3 55.6 1.0 HD11 E:ILE200 4.3 78.5 1.0 HD3 E:ARG222 4.5 71.0 1.0 HH22 E:ARG222 4.5 69.1 1.0 HH11 E:ARG222 4.5 66.8 1.0 HH12 E:ARG222 4.6 66.8 1.0 CE2 E:PHE196 4.9 54.5 1.0 HD12 E:ILE200 5.0 78.5 1.0

Fluorine binding site 4 out of 6 in the Complex of 14-3-3 Theta with An IRSP53 Peptide Phosphorylated at T340


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Complex of 14-3-3 Theta with An IRSP53 Peptide Phosphorylated at T340 within 5.0Å range: probe atom residue distance (Å) B Occ F:F301 b:47.3 occ:1.00 F1 F:ETF301 0.0 47.3 1.0 C1 F:ETF301 1.3 49.5 1.0 F2 F:ETF301 2.2 50.9 1.0 F3 F:ETF301 2.2 51.8 1.0 C2 F:ETF301 2.3 44.0 1.0 H21 F:ETF301 2.4 52.8 1.0 HE2 F:MET218 2.7 35.8 1.0 H22 F:ETF301 2.7 52.8 1.0 HG22 F:THR215 2.9 46.9 1.0 HB2 F:MET218 2.9 45.1 1.0 HA F:THR215 3.0 42.5 1.0 HB F:THR215 3.2 42.4 1.0 HB3 F:MET218 3.3 45.1 1.0 CE F:MET218 3.5 29.8 1.0 O F:ETF301 3.5 49.0 1.0 CB F:MET218 3.6 37.5 1.0 CB F:THR215 3.7 35.3 1.0 CG2 F:THR215 3.7 39.0 1.0 HE1 F:MET218 3.7 35.8 1.0 CA F:THR215 3.7 35.4 1.0 HE1 F:PHE196 3.8 62.6 1.0 O F:THR215 3.8 34.6 1.0 SD F:MET218 4.0 41.0 1.0 HO F:ETF301 4.0 58.9 1.0 HG21 F:THR215 4.1 46.9 1.0 HD11 F:LEU203 4.1 52.4 1.0 C F:THR215 4.3 32.5 1.0 HE3 F:MET218 4.3 35.8 1.0 CG F:MET218 4.4 40.5 1.0 HG23 F:THR215 4.4 46.9 1.0 HD21 F:LEU203 4.5 55.6 1.0 CE1 F:PHE196 4.5 52.1 1.0 H F:GLN219 4.6 45.6 1.0 N F:GLN219 4.7 38.0 1.0 C F:MET218 4.7 30.6 1.0 CA F:MET218 4.7 31.1 1.0 HB2 F:GLN219 4.8 51.5 1.0 HZ F:PHE196 4.8 49.0 1.0 HD13 F:LEU203 4.9 52.4 1.0 CD1 F:LEU203 4.9 43.7 1.0 N F:THR215 4.9 36.3 1.0 HG3 F:MET218 5.0 48.6 1.0

Fluorine binding site 5 out of 6 in the Complex of 14-3-3 Theta with An IRSP53 Peptide Phosphorylated at T340


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Complex of 14-3-3 Theta with An IRSP53 Peptide Phosphorylated at T340 within 5.0Å range: probe atom residue distance (Å) B Occ F:F301 b:50.9 occ:1.00 F2 F:ETF301 0.0 50.9 1.0 C1 F:ETF301 1.3 49.5 1.0 F1 F:ETF301 2.2 47.3 1.0 F3 F:ETF301 2.2 51.8 1.0 C2 F:ETF301 2.3 44.0 1.0 H22 F:ETF301 2.4 52.8 1.0 O F:ETF301 3.0 49.0 1.0 H21 F:ETF301 3.1 52.8 1.0 HH11 F:ARG222 3.3 68.5 1.0 HZ F:PHE196 3.7 49.0 1.0 HE1 F:PHE196 3.7 62.6 1.0 NH1 F:ARG222 3.8 57.1 1.0 HH12 F:ARG222 3.8 68.5 1.0 HO F:ETF301 3.8 58.9 1.0 HE2 F:MET218 3.9 35.8 1.0 HD3 F:ARG222 4.1 68.9 1.0 CZ F:PHE196 4.3 40.8 1.0 CE1 F:PHE196 4.4 52.1 1.0 HB3 F:MET218 4.6 45.1 1.0 OE1 F:GLN219 4.7 58.8 1.0 HB2 F:MET218 4.7 45.1 1.0 CZ F:ARG222 4.7 61.2 1.0 HB F:THR215 4.7 42.4 1.0 HG22 F:THR215 4.8 46.9 1.0 CE F:MET218 4.8 29.8 1.0 HE1 F:MET218 4.9 35.8 1.0 CD F:ARG222 4.9 57.4 1.0 HD2 F:ARG222 5.0 68.9 1.0 HD11 F:LEU203 5.0 52.4 1.0

Fluorine binding site 6 out of 6 in the Complex of 14-3-3 Theta with An IRSP53 Peptide Phosphorylated at T340


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Complex of 14-3-3 Theta with An IRSP53 Peptide Phosphorylated at T340 within 5.0Å range: probe atom residue distance (Å) B Occ F:F301 b:51.8 occ:1.00 F3 F:ETF301 0.0 51.8 1.0 C1 F:ETF301 1.3 49.5 1.0 F2 F:ETF301 2.2 50.9 1.0 F1 F:ETF301 2.2 47.3 1.0 C2 F:ETF301 2.3 44.0 1.0 O F:ETF301 2.6 49.0 1.0 H21 F:ETF301 2.7 52.8 1.0 HE1 F:PHE196 2.9 62.6 1.0 HA F:GLN219 3.0 47.2 1.0 HO F:ETF301 3.1 58.9 1.0 H22 F:ETF301 3.1 52.8 1.0 HB3 F:MET218 3.3 45.1 1.0 HB2 F:MET218 3.3 45.1 1.0 HH11 F:ARG222 3.3 68.5 1.0 N F:GLN219 3.3 38.0 1.0 HB2 F:GLN219 3.3 51.5 1.0 C F:MET218 3.5 30.6 1.0 CA F:GLN219 3.5 39.3 1.0 H F:GLN219 3.5 45.6 1.0 HD3 F:ARG222 3.6 68.9 1.0 O F:MET218 3.7 40.4 1.0 CB F:MET218 3.7 37.5 1.0 OE1 F:GLN219 3.7 58.8 1.0 O F:THR215 3.7 34.6 1.0 CE1 F:PHE196 3.7 52.1 1.0 HE2 F:MET218 3.8 35.8 1.0 CB F:GLN219 3.9 42.9 1.0 HZ F:PHE196 3.9 49.0 1.0 NH1 F:ARG222 4.0 57.1 1.0 HB2 F:ARG222 4.1 57.1 1.0 CA F:MET218 4.2 31.1 1.0 HA F:THR215 4.2 42.5 1.0 HH12 F:ARG222 4.3 68.5 1.0 CZ F:PHE196 4.3 40.8 1.0 CD F:GLN219 4.4 48.8 1.0 HB F:THR215 4.4 42.4 1.0 CD F:ARG222 4.5 57.4 1.0 HB3 F:GLN219 4.7 51.5 1.0 C F:THR215 4.7 32.5 1.0 CE F:MET218 4.7 29.8 1.0 CG F:GLN219 4.8 44.8 1.0 HD2 F:ARG222 4.8 68.9 1.0 HB3 F:ARG222 4.8 57.1 1.0 CD1 F:PHE196 4.8 45.1 1.0 CA F:THR215 4.8 35.4 1.0 HD1 F:PHE196 4.9 54.2 1.0 CB F:ARG222 4.9 47.5 1.0 HA F:MET218 4.9 37.3 1.0 C F:GLN219 4.9 28.8 1.0 HG22 F:THR215 5.0 46.9 1.0

D.J.Kast, R.Dominguez. Mechanism of IRSP53 Inhibition By 14-3-3. Nat Commun V. 10 483 2019.
ISSN: ESSN 2041-1723
PubMed: 30696821
DOI: 10.1038/S41467-019-08317-8