Sodium 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:

Fluorine	(F)	2 atoms
Calcium	(Ca)	2 atoms

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

Sodium 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 Sodium with other atoms in the Na binding site number 1 of BTGH84 D243N in Complex with 5F-Oxazoline within 5.0Å range: probe atom residue distance (Å) B Occ B:Na1719 b:25.9 occ:1.00 O B:HOH2044 2.3 29.2 1.0 O B:HOH2172 2.4 27.8 1.0 OD1 B:ASP168 2.7 14.3 1.0 O B:HOH2032 2.8 20.9 1.0 CG B:ASP168 3.4 14.3 1.0 CD2 B:TYR170 3.8 17.4 1.0 CD B:PRO169 3.9 15.9 1.0 OD2 B:ASP168 4.0 11.6 1.0 CE1 B:TYR180 4.2 13.5 1.0 CG B:GLU184 4.2 21.5 1.0 O B:HOH2122 4.3 23.3 1.0 CE2 B:TYR170 4.3 19.7 1.0 CB B:ASP168 4.3 13.8 1.0 CA B:ASP168 4.4 14.6 1.0 O B:HOH2137 4.5 24.2 1.0 CG B:PRO169 4.5 16.9 1.0 N B:PRO169 4.6 15.2 1.0 CD1 B:TYR180 4.6 13.1 1.0 OE2 B:GLU184 4.6 30.9 1.0 O B:HOH2171 4.7 39.6 1.0 OH B:TYR163 4.8 15.2 1.0 C B:ASP168 4.9 15.1 1.0 O B:HOH2143 4.9 30.2 1.0 CG B:TYR170 4.9 16.8 1.0 CD B:GLU184 4.9 26.0 1.0 N B:TYR170 5.0 14.7 1.0

Sodium 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 Sodium with other atoms in the Na binding site number 2 of BTGH84 D243N in Complex with 5F-Oxazoline within 5.0Å range: probe atom residue distance (Å) B Occ B:Na1720 b:27.8 occ:1.00 O B:HOH2358 2.3 24.3 1.0 OE2 B:GLU494 2.5 15.3 1.0 O B:HOH2357 2.9 12.2 1.0 O B:HOH2441 3.0 21.3 1.0 CD B:GLU494 3.5 14.9 1.0 CG B:GLU494 3.8 14.0 1.0 CB B:PRO490 3.9 18.9 1.0 CG B:GLU378 4.0 17.6 1.0 O B:PRO490 4.1 17.1 1.0 O B:HOH2115 4.3 19.4 1.0 CB B:ALA145 4.3 11.8 1.0 O B:HOH2114 4.4 27.4 1.0 O B:HOH2359 4.4 28.8 1.0 C B:PRO490 4.4 16.9 1.0 N B:GLU378 4.5 12.8 1.0 CA B:PRO490 4.6 18.2 1.0 O B:HOH2029 4.6 29.3 1.0 CB B:ALA377 4.6 11.9 1.0 OE1 B:GLU494 4.6 14.5 1.0 OE2 B:GLU378 4.7 20.8 1.0 N B:ALA377 4.7 12.5 1.0 O B:HOH2116 4.8 31.1 1.0 O B:HOH2153 4.8 24.5 1.0 CB B:GLU378 4.8 14.3 1.0 CD B:GLU378 4.9 18.4 1.0 O B:HOH2356 4.9 15.5 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