Fluorine in PDB 3m0j: Structure of Oxaloacetate Acetylhydrolase in Complex with the Inhibitor 3,3-Difluorooxalacetate

All present enzymatic activity of Structure of Oxaloacetate Acetylhydrolase in Complex with the Inhibitor 3,3-Difluorooxalacetate:
3.7.1.1;

The structure of Structure of Oxaloacetate Acetylhydrolase in Complex with the Inhibitor 3,3-Difluorooxalacetate, PDB code: 3m0j was solved by O.Herzberg, C.Chen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.92 / 1.55
Space group	P 42 21 2
Cell size a, b, c (Å), α, β, γ (°)	82.144, 82.144, 72.660, 90.00, 90.00, 90.00
R / Rfree (%)	17.5 / 20.1

The structure of Structure of Oxaloacetate Acetylhydrolase in Complex with the Inhibitor 3,3-Difluorooxalacetate also contains other interesting chemical elements:

Manganese	(Mn)	1 atom
Calcium	(Ca)	1 atom

The binding sites of Fluorine atom in the Structure of Oxaloacetate Acetylhydrolase in Complex with the Inhibitor 3,3-Difluorooxalacetate (pdb code 3m0j). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of Oxaloacetate Acetylhydrolase in Complex with the Inhibitor 3,3-Difluorooxalacetate, PDB code: 3m0j:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure of Oxaloacetate Acetylhydrolase in Complex with the Inhibitor 3,3-Difluorooxalacetate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Oxaloacetate Acetylhydrolase in Complex with the Inhibitor 3,3-Difluorooxalacetate within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:22.6 occ:1.00 F1 A:OAF501 0.0 22.6 1.0 C3 A:OAF501 1.4 23.1 1.0 F2 A:OAF501 2.2 20.9 1.0 C4 A:OAF501 2.4 19.0 1.0 C2 A:OAF501 2.4 17.4 1.0 O4 A:OAF501 2.7 15.1 1.0 O6 A:OAF501 2.7 20.6 1.0 C1 A:OAF501 3.0 11.5 1.0 O2 A:OAF501 3.1 12.2 1.0 CE2 A:PHE309 3.4 19.0 1.0 O5 A:OAF501 3.4 15.7 1.0 CB A:SER308 3.4 13.5 1.0 OG A:SER308 3.5 17.8 1.0 O3 A:OAF501 3.6 12.7 1.0 CG2 A:VAL284 3.8 23.4 1.0 ND2 A:ASN282 3.9 17.5 1.0 O1 A:OAF501 4.1 10.3 1.0 CD2 A:PHE309 4.1 19.4 1.0 CZ A:PHE309 4.4 14.7 1.0 SG A:CYS192 4.6 22.9 1.0 CG1 A:VAL284 4.6 18.1 1.0 OD1 A:ASN282 4.6 13.0 1.0 CG A:ASN282 4.7 14.9 1.0 CB A:VAL284 4.8 21.8 1.0 CA A:SER308 4.9 11.1 1.0 OE2 A:GLU259 5.0 21.1 1.0 O A:HOH601 5.0 12.3 1.0

Fluorine binding site 2 out of 2 in the Structure of Oxaloacetate Acetylhydrolase in Complex with the Inhibitor 3,3-Difluorooxalacetate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Oxaloacetate Acetylhydrolase in Complex with the Inhibitor 3,3-Difluorooxalacetate within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:20.9 occ:1.00 F2 A:OAF501 0.0 20.9 1.0 C3 A:OAF501 1.4 23.1 1.0 F1 A:OAF501 2.2 22.6 1.0 C4 A:OAF501 2.3 19.0 1.0 C2 A:OAF501 2.4 17.4 1.0 O5 A:OAF501 2.6 15.7 1.0 C1 A:OAF501 2.7 11.5 1.0 O1 A:OAF501 3.0 10.3 1.0 O3 A:OAF501 3.0 12.7 1.0 O A:HOH601 3.1 12.3 1.0 O2 A:OAF501 3.3 12.2 1.0 OD2 A:ASP126 3.4 12.6 1.0 O6 A:OAF501 3.5 20.6 1.0 O4 A:OAF501 3.6 15.1 1.0 MN A:MN502 3.6 13.6 1.0 SG A:CYS192 3.7 22.9 1.0 CB A:ALA115 3.7 10.3 1.0 CE2 A:PHE309 4.2 19.0 1.0 CB A:CYS192 4.3 17.6 1.0 CA A:CYS192 4.4 14.8 1.0 CG A:ASP126 4.5 11.5 1.0 CZ A:PHE309 4.5 14.7 1.0 N A:ALA115 4.6 9.0 1.0 N A:GLY193 4.6 15.7 1.0 CA A:ALA115 4.7 9.1 1.0 O A:HOH602 4.7 11.5 1.0

C.Chen, Q.Sun, B.Narayanan, D.L.Nuss, O.Herzberg. Structure of Oxalacetate Acetylhydrolase, A Virulence Factor of the Chestnut Blight Fungus. J.Biol.Chem. V. 285 26685 2010.
ISSN: ISSN 0021-9258
PubMed: 20558740
DOI: 10.1074/JBC.M110.117804