Fluorine in PDB 2wzi: BTGH84 D243N in Complex with 5F-Oxazoline

All present enzymatic activity of BTGH84 D243N in Complex with 5F-Oxazoline:
3.2.1.52;

The structure of BTGH84 D243N in Complex with 5F-Oxazoline, PDB code: 2wzi was solved by Y.He, G.J.Davies, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.33 / 1.90
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	51.380, 93.820, 98.880, 104.14, 94.06, 103.08
R / Rfree (%)	18.409 / 22.349

The structure of BTGH84 D243N in Complex with 5F-Oxazoline also contains other interesting chemical elements:

Calcium	(Ca)	2 atoms
Sodium	(Na)	2 atoms

The binding sites of Fluorine atom in the BTGH84 D243N in Complex with 5F-Oxazoline (pdb code 2wzi). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the BTGH84 D243N in Complex with 5F-Oxazoline, PDB code: 2wzi:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the BTGH84 D243N in Complex with 5F-Oxazoline


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of BTGH84 D243N in Complex with 5F-Oxazoline within 5.0Å range: probe atom residue distance (Å) B Occ A:F1719 b:16.6 occ:1.00 F1 A:5FN1719 0.0 16.6 1.0 C5 A:5FN1719 1.3 13.5 1.0 O23 A:5FN1719 2.2 13.3 1.0 C6 A:5FN1719 2.3 12.8 1.0 C4 A:5FN1719 2.3 14.1 1.0 OD1 A:ASN339 2.7 10.7 1.0 C3 A:5FN1719 2.8 15.1 1.0 O22 A:5FN1719 2.8 12.6 1.0 C1 A:5FN1719 2.9 16.5 1.0 ND2 A:ASN372 2.9 12.2 1.0 ND2 A:ASN339 2.9 8.9 1.0 O1 A:5FN1719 2.9 16.0 1.0 CG A:ASN339 2.9 13.2 1.0 C2 A:5FN1719 3.3 15.6 1.0 O24 A:5FN1719 3.6 12.2 1.0 C7 A:5FN1719 3.8 16.3 1.0 N1 A:5FN1719 4.1 12.8 1.0 O21 A:5FN1719 4.1 16.5 1.0 CB A:ASN339 4.2 11.2 1.0 CG A:ASN372 4.2 9.7 1.0 NE1 A:TRP337 4.2 8.2 1.0 CG1 A:VAL342 4.3 11.4 1.0 CG2 A:VAL342 4.6 8.3 1.0 CZ2 A:TRP337 4.7 9.4 1.0 CE2 A:TRP337 4.7 6.7 1.0 CB A:ASN372 4.7 10.0 1.0 CB A:VAL342 4.9 10.4 1.0 CG1 A:VAL314 4.9 14.5 1.0 C9 A:5FN1719 4.9 12.4 1.0 CD1 A:ILE315 4.9 11.8 1.0

Fluorine binding site 2 out of 2 in the BTGH84 D243N in Complex with 5F-Oxazoline


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of BTGH84 D243N in Complex with 5F-Oxazoline within 5.0Å range: probe atom residue distance (Å) B Occ B:F1721 b:14.2 occ:1.00 F1 B:5FN1721 0.0 14.2 1.0 C5 B:5FN1721 1.3 16.1 1.0 O23 B:5FN1721 2.3 14.0 1.0 C4 B:5FN1721 2.3 13.2 1.0 C6 B:5FN1721 2.3 13.1 1.0 OD1 B:ASN339 2.6 12.0 1.0 O22 B:5FN1721 2.7 15.6 1.0 C3 B:5FN1721 2.8 14.4 1.0 C1 B:5FN1721 2.9 15.5 1.0 CG B:ASN339 3.0 12.6 1.0 ND2 B:ASN372 3.0 11.8 1.0 O1 B:5FN1721 3.0 14.2 1.0 ND2 B:ASN339 3.1 9.1 1.0 C2 B:5FN1721 3.4 12.4 1.0 O24 B:5FN1721 3.6 13.3 1.0 C7 B:5FN1721 3.9 11.8 1.0 CB B:ASN339 4.1 11.3 1.0 O21 B:5FN1721 4.1 14.1 1.0 N1 B:5FN1721 4.1 11.8 1.0 CG1 B:VAL342 4.2 12.1 1.0 NE1 B:TRP337 4.2 9.5 1.0 CG B:ASN372 4.2 9.8 1.0 CG2 B:VAL342 4.4 11.0 1.0 CZ2 B:TRP337 4.7 10.2 1.0 CE2 B:TRP337 4.7 8.5 1.0 CD1 B:ILE315 4.7 13.8 1.0 CB B:VAL342 4.8 11.6 1.0 CB B:ASN372 4.8 10.7 1.0 OD2 B:ASP344 4.9 14.9 1.0 CG1 B:VAL314 5.0 13.5 1.0

Y.He, M.S.Macauley, K.A.Stubbs, D.J.Vocadlo, G.J.Davies. Visualizing the Reaction Coordinate of An O-Glcnac Hydrolase J.Am.Chem.Soc. V. 132 1807 2010.
ISSN: ISSN 0002-7863
PubMed: 20067256
DOI: 10.1021/JA9086769