Fluorine in PDB 4hjx: Crystal Structure of F2YRS Complexed with F2Y

The structure of Crystal Structure of F2YRS Complexed with F2Y, PDB code: 4hjx was solved by J.Wang, C.Tian, W.Gong, F.Li, P.Shi, J.Li, W.Ding, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.59 / 2.91
Space group	P 43
Cell size a, b, c (Å), α, β, γ (°)	101.307, 101.307, 71.779, 90.00, 90.00, 90.00
R / Rfree (%)	21.1 / 26.8

The binding sites of Fluorine atom in the Crystal Structure of F2YRS Complexed with F2Y (pdb code 4hjx). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of F2YRS Complexed with F2Y, PDB code: 4hjx:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of F2YRS Complexed with F2Y


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 F2YRS Complexed with F2Y within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:17.5 occ:1.00 F1 A:F2Y401 0.0 17.5 1.0 CE1 A:F2Y401 1.4 15.1 1.0 CZ A:F2Y401 2.4 15.0 1.0 CD1 A:F2Y401 2.4 13.6 1.0 OH A:F2Y401 2.7 11.5 1.0 ND2 A:ASN158 3.4 22.4 1.0 CA A:GLN155 3.5 14.1 1.0 CB A:GLN155 3.5 8.7 1.0 O A:HOH509 3.6 18.4 1.0 CG A:F2Y401 3.7 12.9 1.0 CE2 A:F2Y401 3.7 12.1 1.0 N A:GLN155 3.8 12.4 1.0 CG A:GLN155 4.0 9.5 1.0 CD2 A:F2Y401 4.1 12.7 1.0 OE1 A:GLN155 4.2 13.6 1.0 CE1 A:TYR65 4.2 19.3 1.0 C A:MET154 4.4 11.0 1.0 CD A:GLN155 4.4 13.2 1.0 CB A:ALA67 4.6 14.8 1.0 O A:MET154 4.6 11.0 1.0 CG A:ASN158 4.6 15.6 1.0 O A:TYR151 4.7 9.3 1.0 F2 A:F2Y401 4.8 11.7 1.0 CB A:F2Y401 4.8 10.5 1.0 C A:GLN155 4.8 15.4 1.0 O A:HOH529 4.8 7.9 1.0 CD1 A:TYR65 4.9 17.1 1.0 OH A:TYR65 4.9 19.5 1.0 CB A:ASN158 4.9 13.4 1.0 CZ A:TYR65 4.9 18.7 1.0 CB A:MET154 5.0 13.5 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of F2YRS Complexed with F2Y


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 F2YRS Complexed with F2Y within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:11.7 occ:1.00 F2 A:F2Y401 0.0 11.7 1.0 CE2 A:F2Y401 1.4 12.1 1.0 CZ A:F2Y401 2.4 15.0 1.0 CD2 A:F2Y401 2.4 12.7 1.0 O A:HOH529 2.6 7.9 1.0 OH A:F2Y401 2.7 11.5 1.0 O A:HOH510 3.3 5.3 1.0 CA A:GLY34 3.4 13.0 1.0 NH2 A:ARG32 3.5 9.3 1.0 O A:HOH532 3.5 12.6 1.0 N A:GLY34 3.5 21.5 1.0 NH1 A:ARG32 3.5 11.7 1.0 CG A:F2Y401 3.7 12.9 1.0 CE1 A:F2Y401 3.7 15.1 1.0 CZ A:ARG32 3.7 13.7 1.0 O A:HOH530 3.9 12.9 1.0 CD1 A:TYR65 4.1 17.1 1.0 CD1 A:F2Y401 4.2 13.6 1.0 NE2 A:GLN155 4.2 14.5 1.0 C A:GLY34 4.4 12.6 1.0 C A:ILE33 4.4 20.2 1.0 CG A:GLN155 4.4 9.5 1.0 CD A:GLN155 4.4 13.2 1.0 CB A:TYR65 4.5 17.2 1.0 O A:GLY34 4.6 16.4 1.0 CG A:TYR65 4.6 18.0 1.0 NE A:ARG32 4.7 22.6 1.0 F1 A:F2Y401 4.8 17.5 1.0 CB A:F2Y401 4.8 10.5 1.0 O A:HOH531 4.8 11.5 1.0 CE1 A:TYR65 4.8 19.3 1.0 O A:ILE33 5.0 19.1 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of F2YRS Complexed with F2Y


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of F2YRS Complexed with F2Y within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:13.2 occ:1.00 F1 B:F2Y401 0.0 13.2 1.0 CE1 B:F2Y401 1.4 13.5 1.0 CZ B:F2Y401 2.4 13.6 1.0 CD1 B:F2Y401 2.4 16.3 1.0 OH B:F2Y401 2.7 11.5 1.0 O B:HOH508 3.3 18.4 1.0 CA B:GLN155 3.5 11.4 1.0 ND2 B:ASN158 3.5 16.6 1.0 CB B:GLN155 3.5 8.3 1.0 CG B:F2Y401 3.7 14.5 1.0 CE2 B:F2Y401 3.7 12.9 1.0 N B:GLN155 3.8 10.6 1.0 CE2 B:TYR65 3.9 19.9 1.0 CG B:GLN155 4.0 10.9 1.0 CD2 B:F2Y401 4.2 12.6 1.0 OE1 B:GLN155 4.3 13.7 1.0 CG B:ASN158 4.3 16.1 1.0 C B:MET154 4.4 11.2 1.0 CD B:GLN155 4.4 13.3 1.0 O B:MET154 4.5 11.0 1.0 CB B:ALA67 4.6 15.4 1.0 CD2 B:TYR65 4.6 17.8 1.0 OH B:TYR65 4.6 21.6 1.0 CZ B:TYR65 4.7 19.3 1.0 CB B:ASN158 4.7 14.3 1.0 F2 B:F2Y401 4.8 11.7 1.0 C B:GLN155 4.8 13.5 1.0 CB B:F2Y401 4.8 11.4 1.0 O B:TYR151 4.8 9.6 1.0 O B:HOH523 4.9 11.2 1.0 CB B:MET154 5.0 15.2 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of F2YRS Complexed with F2Y


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of F2YRS Complexed with F2Y within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:11.7 occ:1.00 F2 B:F2Y401 0.0 11.7 1.0 CE2 B:F2Y401 1.4 12.9 1.0 CZ B:F2Y401 2.4 13.6 1.0 CD2 B:F2Y401 2.4 12.6 1.0 O B:HOH523 2.6 11.2 1.0 OH B:F2Y401 2.7 11.5 1.0 O B:HOH522 3.2 6.6 1.0 CA B:GLY34 3.3 10.3 1.0 O B:HOH525 3.3 8.2 1.0 N B:GLY34 3.4 20.5 1.0 NH1 B:ARG32 3.4 14.0 1.0 NH2 B:ARG32 3.6 10.8 1.0 CG B:F2Y401 3.7 14.5 1.0 CE1 B:F2Y401 3.7 13.5 1.0 CZ B:ARG32 3.7 16.2 1.0 O B:HOH524 3.8 10.5 1.0 NE2 B:GLN155 4.1 12.8 1.0 CD1 B:F2Y401 4.2 16.3 1.0 CD2 B:TYR65 4.2 17.8 1.0 C B:GLY34 4.3 11.6 1.0 C B:ILE33 4.3 18.4 1.0 CG B:GLN155 4.4 10.9 1.0 CD B:GLN155 4.4 13.3 1.0 O B:GLY34 4.5 17.4 1.0 CB B:TYR65 4.6 17.2 1.0 CG B:TYR65 4.7 18.9 1.0 NE B:ARG32 4.7 25.9 1.0 O B:HOH526 4.7 11.2 1.0 F1 B:F2Y401 4.8 13.2 1.0 CB B:F2Y401 4.8 11.4 1.0 CE2 B:TYR65 4.9 19.9 1.0 O B:ILE33 5.0 16.2 1.0

F.Li, P.Shi, J.Li, F.Yang, T.Wang, W.Zhang, F.Gao, W.Ding, D.Li, J.Li, Y.Xiong, J.Sun, W.Gong, C.Tian, J.Wang. A Genetically Encoded 19F uc(Nmr) Probe For Tyrosine Phosphorylation. Angew.Chem.Int.Ed.Engl. V. 52 3958 2013.
ISSN: ISSN 1433-7851
PubMed: 23450644
DOI: 10.1002/ANIE.201300463