Fluorine in PDB 1rqr: Crystal Structure and Mechanism of A Bacterial Fluorinating Enzyme, Product Complex

All present enzymatic activity of Crystal Structure and Mechanism of A Bacterial Fluorinating Enzyme, Product Complex:
2.5.1.63;

The structure of Crystal Structure and Mechanism of A Bacterial Fluorinating Enzyme, Product Complex, PDB code: 1rqr was solved by C.Dong, F.Huang, H.Deng, C.Schaffrath, J.B.Spencer, D.O'hagan, J.H.Naismith, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	91.29 / 2.67
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	76.184, 129.923, 183.872, 90.00, 90.00, 90.00
R / Rfree (%)	17.3 / 23.2

The binding sites of Fluorine atom in the Crystal Structure and Mechanism of A Bacterial Fluorinating Enzyme, Product Complex (pdb code 1rqr). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure and Mechanism of A Bacterial Fluorinating Enzyme, Product Complex, PDB code: 1rqr:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure and Mechanism of A Bacterial Fluorinating Enzyme, Product Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure and Mechanism of A Bacterial Fluorinating Enzyme, Product Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F500 b:27.8 occ:1.00 F19 A:5FD500 0.0 27.8 1.0 C5' A:5FD500 1.4 23.5 1.0 C4' A:5FD500 2.3 22.4 1.0 N A:SER158 2.9 14.7 1.0 OG A:SER158 3.0 12.6 1.0 CB A:SER158 3.0 14.7 1.0 C3' A:5FD500 3.1 21.9 1.0 O3' A:5FD500 3.2 21.3 1.0 C A:PHE156 3.5 13.5 1.0 N A:TYR157 3.5 13.9 1.0 CA A:PHE156 3.5 13.4 1.0 O4' A:5FD500 3.5 21.9 1.0 CD1 A:PHE156 3.5 11.7 1.0 CA A:SER158 3.5 14.4 1.0 C A:TYR157 4.0 14.4 1.0 O A:PHE156 4.1 13.5 1.0 O A:THR155 4.1 13.3 1.0 CE1 A:PHE156 4.2 11.3 1.0 CA A:TYR157 4.2 13.9 1.0 N A:PHE156 4.4 13.4 1.0 CG A:PHE156 4.4 13.0 1.0 CD2 A:LEU17 4.4 14.8 1.0 N A:ARG159 4.4 14.3 1.0 C2' A:5FD500 4.5 20.7 1.0 CB A:TYR77 4.5 16.1 1.0 C A:SER158 4.5 14.6 1.0 SD A:MET600 4.5 34.1 1.0 CG A:MET600 4.5 31.6 1.0 C1' A:5FD500 4.6 21.1 1.0 CB A:PHE156 4.6 13.2 1.0 C A:THR155 4.6 13.3 1.0 OG1 A:THR80 4.6 15.2 1.0 CB A:THR80 4.8 15.0 1.0 CB A:TYR157 4.9 13.8 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure and Mechanism of A Bacterial Fluorinating Enzyme, Product Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure and Mechanism of A Bacterial Fluorinating Enzyme, Product Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:F500 b:24.4 occ:1.00 F19 B:5FD500 0.0 24.4 1.0 C5' B:5FD500 1.3 22.4 1.0 C4' B:5FD500 2.3 22.0 1.0 N B:SER158 2.7 15.8 1.0 CB B:SER158 3.0 15.6 1.0 C3' B:5FD500 3.1 22.0 1.0 OG B:SER158 3.2 14.3 1.0 O3' B:5FD500 3.3 20.2 1.0 N B:TYR157 3.3 16.8 1.0 CA B:SER158 3.4 15.7 1.0 C B:PHE156 3.4 17.0 1.0 O4' B:5FD500 3.4 21.6 1.0 CA B:PHE156 3.6 17.2 1.0 CD1 B:PHE156 3.6 16.3 1.0 C B:TYR157 3.7 16.2 1.0 CA B:TYR157 4.0 16.4 1.0 O B:PHE156 4.0 16.8 1.0 CB B:TYR77 4.2 17.4 1.0 O B:THR155 4.2 18.1 1.0 CE1 B:PHE156 4.3 15.6 1.0 N B:PHE156 4.4 17.3 1.0 C2' B:5FD500 4.4 21.5 1.0 OG1 B:THR80 4.4 20.2 1.0 C1' B:5FD500 4.5 22.5 1.0 CB B:THR80 4.5 18.8 1.0 C B:SER158 4.5 15.7 1.0 CB B:TYR157 4.5 16.3 1.0 N B:ARG159 4.6 15.7 1.0 CG B:PHE156 4.6 16.7 1.0 SD B:MET600 4.6 53.9 1.0 CD2 B:LEU17 4.6 15.5 1.0 CB B:PHE156 4.7 17.2 1.0 C B:THR155 4.7 17.9 1.0 CG B:MET600 4.7 51.5 1.0 O B:TYR157 4.9 16.1 1.0 O B:TYR77 4.9 18.3 1.0 CG2 B:THR80 4.9 18.8 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure and Mechanism of A Bacterial Fluorinating Enzyme, Product Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure and Mechanism of A Bacterial Fluorinating Enzyme, Product Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:F500 b:24.9 occ:1.00 F19 C:5FD500 0.0 24.9 1.0 C5' C:5FD500 1.4 23.8 1.0 C4' C:5FD500 2.4 24.1 1.0 N C:SER158 2.9 15.4 1.0 OG C:SER158 2.9 14.0 1.0 CB C:SER158 3.1 15.2 1.0 C3' C:5FD500 3.1 23.9 1.0 N C:TYR157 3.2 15.4 1.0 O3' C:5FD500 3.3 24.1 1.0 C C:PHE156 3.4 15.2 1.0 CD1 C:PHE156 3.4 13.3 1.0 CA C:PHE156 3.4 15.2 1.0 CA C:SER158 3.6 15.2 1.0 O4' C:5FD500 3.6 24.4 1.0 C C:TYR157 3.9 15.4 1.0 O C:THR155 4.0 16.3 1.0 CA C:TYR157 4.1 15.5 1.0 O C:PHE156 4.1 14.7 1.0 CE1 C:PHE156 4.1 13.5 1.0 N C:PHE156 4.3 15.5 1.0 CG C:PHE156 4.3 14.0 1.0 CB C:TYR77 4.4 16.8 1.0 CB C:PHE156 4.4 14.9 1.0 N C:ARG159 4.5 16.0 1.0 C C:THR155 4.5 16.2 1.0 SD C:MET600 4.5 39.5 1.0 C2' C:5FD500 4.5 23.3 1.0 C C:SER158 4.5 15.7 1.0 OG1 C:THR80 4.6 14.8 1.0 CG C:MET600 4.6 36.7 1.0 CD2 C:LEU17 4.6 16.2 1.0 C1' C:5FD500 4.6 23.6 1.0 CB C:THR80 4.7 15.9 1.0 CB C:TYR157 4.7 15.6 1.0

C.Dong, F.Huang, H.Deng, C.Schaffrath, J.B.Spencer, D.O'hagan, J.H.Naismith. Crystal Structure and Mechanism of A Bacterial Fluorinating Enzyme Nature V. 427 561 2004.
ISSN: ISSN 0028-0836
PubMed: 14765200
DOI: 10.1038/NATURE02280