Fluorine in PDB 4x00: X-Ray Crystal Structure of A Putative Aryl Esterase From Burkholderia Cenocepacia

The structure of X-Ray Crystal Structure of A Putative Aryl Esterase From Burkholderia Cenocepacia, PDB code: 4x00 was solved by Seattle Structural Genomics Center For Infectious Disease (Ssgcid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.03 / 1.38
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	65.720, 80.370, 99.400, 90.00, 93.07, 90.00
R / Rfree (%)	13.7 / 16.6

The binding sites of Fluorine atom in the X-Ray Crystal Structure of A Putative Aryl Esterase From Burkholderia Cenocepacia (pdb code 4x00). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the X-Ray Crystal Structure of A Putative Aryl Esterase From Burkholderia Cenocepacia, PDB code: 4x00:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the X-Ray Crystal Structure of A Putative Aryl Esterase From Burkholderia Cenocepacia


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Crystal Structure of A Putative Aryl Esterase From Burkholderia Cenocepacia within 5.0Å range: probe atom residue distance (Å) B Occ B:F304 b:29.1 occ:1.00 O B:HOH525 3.5 30.4 1.0 NH2 B:ARG174 3.7 18.0 1.0 CD B:ARG170 4.1 15.4 1.0 NE B:ARG170 4.4 16.7 1.0 O B:HOH438 4.7 34.2 1.0 CZ B:ARG174 4.8 17.6 1.0 NE B:ARG174 5.0 17.5 1.0

Fluorine binding site 2 out of 3 in the X-Ray Crystal Structure of A Putative Aryl Esterase From Burkholderia Cenocepacia


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of X-Ray Crystal Structure of A Putative Aryl Esterase From Burkholderia Cenocepacia within 5.0Å range: probe atom residue distance (Å) B Occ C:F304 b:28.2 occ:1.00 O C:HOH573 3.4 26.4 1.0 NH2 C:ARG174 3.7 17.7 1.0 CD C:ARG170 4.1 12.7 1.0 NE C:ARG170 4.3 14.0 1.0 O C:HOH662 4.5 46.0 1.0 CZ C:ARG174 4.7 17.2 1.0 O C:HOH466 4.8 30.3 1.0 NE C:ARG174 4.8 16.4 1.0 O C:HOH491 5.0 28.5 1.0 CG C:ARG170 5.0 10.7 1.0

Fluorine binding site 3 out of 3 in the X-Ray Crystal Structure of A Putative Aryl Esterase From Burkholderia Cenocepacia


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of X-Ray Crystal Structure of A Putative Aryl Esterase From Burkholderia Cenocepacia within 5.0Å range: probe atom residue distance (Å) B Occ D:F304 b:28.0 occ:1.00 OG D:SER187 3.3 11.3 1.0 O A:HOH738 3.3 34.6 1.0 NH2 A:ARG174 3.9 14.8 0.6 CB D:SER187 3.9 9.6 1.0 O B:HOH700 4.0 30.2 1.0 O D:ALA183 4.1 13.1 1.0 NH1 B:ARG278 4.1 38.6 1.0 CD A:ARG170 4.2 10.4 1.0 CA D:THR184 4.3 15.4 1.0 C D:ALA183 4.4 13.7 1.0 O A:HOH685 4.5 29.7 1.0 OG1 D:THR184 4.5 20.1 1.0 NE A:ARG170 4.5 11.4 1.0 N D:THR184 4.6 15.0 1.0 NH2 A:ARG174 4.6 14.8 0.5 O D:HOH505 4.8 14.0 1.0 O A:HOH743 4.8 18.4 1.0 CB D:ALA183 4.8 14.7 1.0 CZ A:ARG174 4.9 14.4 0.6 CB D:THR184 4.9 18.1 1.0 NE A:ARG174 5.0 13.5 0.6 CE2 A:PHE186 5.0 11.8 1.0

J.W.Fairman, T.E.Edwards, D.Lorimer. X-Ray Crystal Structure of A Putative Aryl Esterase From Burkholderia Cenocepacia To Be Published.