Fluorine in PDB 4goa: Crystal Structure of Jack Bean Urease Inhibited with Fluoride

All present enzymatic activity of Crystal Structure of Jack Bean Urease Inhibited with Fluoride:
3.5.1.5;

The structure of Crystal Structure of Jack Bean Urease Inhibited with Fluoride, PDB code: 4goa was solved by A.Balasubramania, K.Ponnuraj, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.92 / 2.20
Space group	P 63 2 2
Cell size a, b, c (Å), α, β, γ (°)	139.490, 139.490, 198.081, 90.00, 90.00, 120.00
R / Rfree (%)	16.1 / 21

The structure of Crystal Structure of Jack Bean Urease Inhibited with Fluoride also contains other interesting chemical elements:

Nickel

(Ni)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of Jack Bean Urease Inhibited with Fluoride (pdb code 4goa). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Jack Bean Urease Inhibited with Fluoride, PDB code: 4goa:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Jack Bean Urease Inhibited with Fluoride


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 Jack Bean Urease Inhibited with Fluoride within 5.0Å range: probe atom residue distance (Å) B Occ A:F903 b:15.4 occ:1.00 F A:F904 2.4 11.3 1.0 O A:HOH1465 2.5 39.1 1.0 OD2 A:ASP633 2.7 10.3 1.0 O A:HOH1002 2.7 9.2 1.0 O A:ALA636 2.8 13.5 1.0 O A:HOH1005 2.9 8.8 1.0 O A:GLY550 3.1 7.0 1.0 NI A:NI902 3.5 9.4 1.0 CG A:ASP633 3.5 9.1 1.0 OD1 A:ASP633 3.6 11.6 1.0 NI A:NI901 3.7 5.0 0.9 CB A:MET637 3.9 12.0 1.0 C A:GLY550 4.0 7.8 1.0 CG A:MET637 4.0 14.2 1.0 C A:ALA636 4.0 10.8 1.0 CA A:GLY550 4.0 7.9 1.0 CD2 A:HIS545 4.1 6.6 1.0 O A:HOH1028 4.2 4.1 1.0 SD A:MET637 4.2 18.1 1.0 NE2 A:HIS545 4.3 3.3 1.0 CB A:ALA636 4.8 6.3 1.0 O A:HOH1325 4.8 31.0 1.0 ND1 A:HIS519 4.8 7.1 1.0 CE1 A:HIS519 4.8 2.3 1.0 N A:MET637 4.8 11.9 1.0 CZ A:CME592 4.9 20.1 1.0 CA A:MET637 4.9 13.4 1.0 CB A:ASP633 4.9 5.6 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Jack Bean Urease Inhibited with Fluoride


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 Jack Bean Urease Inhibited with Fluoride within 5.0Å range: probe atom residue distance (Å) B Occ A:F904 b:11.3 occ:1.00 NI A:NI902 2.0 9.4 1.0 NI A:NI901 2.1 5.0 0.9 F A:F903 2.4 15.4 1.0 O A:HOH1002 2.6 9.2 1.0 O A:HOH1005 2.7 8.8 1.0 OD2 A:ASP633 2.8 10.3 1.0 OD1 A:ASP633 3.0 11.6 1.0 CD2 A:HIS545 3.0 6.6 1.0 NE2 A:HIS545 3.0 3.3 1.0 NE2 A:HIS407 3.1 4.6 1.0 CE1 A:HIS407 3.1 9.6 1.0 CG A:ASP633 3.2 9.1 1.0 OQ2 A:KCX490 3.3 6.2 1.0 OQ1 A:KCX490 3.4 6.9 1.0 CX A:KCX490 3.8 11.7 1.0 O A:GLY550 3.9 7.0 1.0 NE2 A:HIS409 4.1 3.9 1.0 ND1 A:HIS519 4.1 7.1 1.0 O A:HOH1465 4.2 39.1 1.0 O A:ALA636 4.3 13.5 1.0 CE1 A:HIS545 4.4 8.4 1.0 CG A:HIS545 4.4 7.7 1.0 ND1 A:HIS407 4.4 8.0 1.0 CD2 A:HIS407 4.4 6.0 1.0 CB A:ASP633 4.6 5.6 1.0 CE1 A:HIS519 4.8 2.3 1.0 C A:GLY550 4.8 7.8 1.0 CE1 A:HIS409 4.8 4.5 1.0 NE2 A:HIS492 4.8 9.8 1.0 O A:HOH1028 4.9 4.1 1.0 ND1 A:HIS545 5.0 7.5 1.0

A.Balasubramanian, K.Ponnuraj. Crystal Structure of Jack Bean Urease Inhibited with Fluoride To Be Published.