Fluorine in PDB 2eg8: The Crystal Structure of E. Coli Dihydroorotase Complexed with 5- Fluoroorotic Acid

All present enzymatic activity of The Crystal Structure of E. Coli Dihydroorotase Complexed with 5- Fluoroorotic Acid:
3.5.2.3;

The structure of The Crystal Structure of E. Coli Dihydroorotase Complexed with 5- Fluoroorotic Acid, PDB code: 2eg8 was solved by M.Lee, M.J.Maher, J.M.Guss, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.00 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	51.515, 79.708, 180.611, 90.00, 90.00, 90.00
R / Rfree (%)	17.1 / 22.7

The structure of The Crystal Structure of E. Coli Dihydroorotase Complexed with 5- Fluoroorotic Acid also contains other interesting chemical elements:

Zinc

(Zn)

4 atoms

The binding sites of Fluorine atom in the The Crystal Structure of E. Coli Dihydroorotase Complexed with 5- Fluoroorotic Acid (pdb code 2eg8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the The Crystal Structure of E. Coli Dihydroorotase Complexed with 5- Fluoroorotic Acid, PDB code: 2eg8:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the The Crystal Structure of E. Coli Dihydroorotase Complexed with 5- Fluoroorotic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Crystal Structure of E. Coli Dihydroorotase Complexed with 5- Fluoroorotic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F410 b:58.0 occ:1.00 F5 A:FOT410 0.0 58.0 1.0 C5 A:FOT410 1.3 66.8 1.0 C6 A:FOT410 2.5 71.2 1.0 C4 A:FOT410 2.5 57.5 1.0 O42 A:FOT410 2.7 46.9 1.0 O6 A:FOT410 2.8 62.0 1.0 C41 A:FOT410 2.9 61.4 1.0 ND2 A:ASN44 3.1 41.0 1.0 O A:HOH482 3.2 44.1 1.0 N1 A:FOT410 3.7 63.0 1.0 N3 A:FOT410 3.7 68.5 1.0 O A:HOH559 3.7 35.3 1.0 CE1 A:HIS18 4.0 50.9 1.0 CE2 A:TYR104 4.0 45.4 1.0 OQ2 A:KCX102 4.0 43.5 1.0 O41 A:FOT410 4.0 60.6 1.0 NE2 A:HIS18 4.1 41.0 1.0 C2 A:FOT410 4.1 59.0 1.0 CG A:ASN44 4.3 44.7 1.0 ZN A:ZN401 4.3 46.6 1.0 OH A:TYR104 4.3 45.6 1.0 CZ A:TYR104 4.5 42.0 1.0 ZN A:ZN400 4.6 49.6 1.0 ND1 A:HIS18 4.8 39.3 1.0 CX A:KCX102 4.8 43.4 1.0 CD2 A:TYR104 4.9 46.7 1.0 CD2 A:HIS18 5.0 40.1 1.0 OD1 A:ASN44 5.0 40.8 1.0

Fluorine binding site 2 out of 2 in the The Crystal Structure of E. Coli Dihydroorotase Complexed with 5- Fluoroorotic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The Crystal Structure of E. Coli Dihydroorotase Complexed with 5- Fluoroorotic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:F410 b:55.8 occ:0.75 F5 B:FOT410 0.0 55.8 0.8 C5 B:FOT410 1.4 67.0 0.8 C6 B:FOT410 2.5 66.5 0.8 C4 B:FOT410 2.5 52.7 0.8 O42 B:FOT410 2.8 38.3 0.8 O6 B:FOT410 2.8 69.9 0.8 O B:HOH541 3.0 54.3 1.0 C41 B:FOT410 3.0 49.7 0.8 ND2 B:ASN44 3.1 46.0 1.0 O B:HOH539 3.5 46.4 1.0 N1 B:FOT410 3.7 58.6 0.8 N3 B:FOT410 3.7 69.1 0.8 CE1 B:HIS18 3.8 38.8 1.0 CE2 B:TYR104 3.9 49.3 1.0 NE2 B:HIS18 3.9 42.5 1.0 OQ2 B:KCX102 4.0 41.2 1.0 ZN B:ZN401 4.1 49.5 1.0 C2 B:FOT410 4.1 61.1 0.8 O41 B:FOT410 4.2 50.5 0.8 CG B:ASN44 4.2 42.3 1.0 OH B:TYR104 4.3 41.9 1.0 ZN B:ZN400 4.4 50.7 1.0 CZ B:TYR104 4.5 46.0 1.0 ND1 B:HIS18 4.7 47.9 1.0 CD2 B:TYR104 4.7 49.9 1.0 CX B:KCX102 4.7 40.6 1.0 OQ1 B:KCX102 4.8 42.4 1.0 CD2 B:HIS18 4.8 35.0 1.0 OD1 B:ASN44 4.9 49.6 1.0

M.Lee, C.W.Chan, S.C.Graham, R.I.Christopherson, J.M.Guss, M.J.Maher. Structures of Ligand-Free and Inhibitor Complexes of Dihydroorotase From Escherichia Coli: Implications For Loop Movement in Inhibitor Design J.Mol.Biol. V. 370 812 2007.
ISSN: ISSN 0022-2836
PubMed: 17550785
DOI: 10.1016/J.JMB.2007.05.019