Calcium 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
Sodium	(Na)	2 atoms

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

Calcium 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 Calcium with other atoms in the Ca binding site number 1 of BTGH84 D243N in Complex with 5F-Oxazoline within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1717 b:30.5 occ:0.50 OE1 A:GLU61 2.3 24.6 1.0 OD2 A:ASP64 2.6 22.8 1.0 O A:GLU32 2.7 29.3 1.0 OD1 A:ASP64 2.8 27.4 1.0 CG A:ASP64 3.1 26.7 1.0 O A:HOH2106 3.3 36.5 1.0 CD A:GLU61 3.5 21.8 1.0 C A:GLU32 3.7 29.5 1.0 CB A:GLU61 4.2 20.9 1.0 CG A:GLU61 4.2 20.8 1.0 CA A:ALA33 4.3 24.8 1.0 N A:ALA33 4.4 27.0 1.0 OE2 A:GLU61 4.4 23.1 1.0 N A:GLU61 4.4 20.1 1.0 CB A:GLU32 4.6 33.8 1.0 CB A:ASP64 4.6 25.8 1.0 CA A:GLU32 4.7 33.0 1.0 C A:ALA33 4.7 24.9 1.0 N A:ASN34 4.8 22.4 1.0 OE2 A:GLU97 4.9 32.8 1.0 CA A:GLU61 4.9 20.1 1.0 O A:HOH2030 4.9 32.4 1.0 O A:HOH2036 5.0 41.3 1.0

Calcium 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 Calcium with other atoms in the Ca binding site number 2 of BTGH84 D243N in Complex with 5F-Oxazoline within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca1718 b:31.9 occ:0.50 OE1 B:GLU61 2.4 30.1 1.0 O B:GLU32 2.7 35.4 1.0 OD1 B:ASP64 2.9 37.0 1.0 OD2 B:ASP64 3.0 32.2 1.0 O B:HOH2077 3.1 43.9 1.0 CG B:ASP64 3.3 35.3 1.0 CD B:GLU61 3.5 27.5 1.0 O B:HOH2035 3.7 42.8 1.0 C B:GLU32 3.8 36.3 1.0 CB B:GLU61 3.9 28.0 1.0 CG B:GLU61 4.1 27.5 1.0 CA B:ALA33 4.4 32.5 1.0 N B:ALA33 4.5 34.7 1.0 N B:GLU61 4.5 29.2 1.0 OE2 B:GLU61 4.6 26.4 1.0 OE2 B:GLU97 4.7 37.2 1.0 CA B:GLU32 4.8 39.3 1.0 CB B:GLU32 4.8 40.4 1.0 O B:HOH2015 4.8 48.9 1.0 CA B:GLU61 4.8 28.6 1.0 CB B:ASP64 4.9 36.2 1.0 C B:ALA33 4.9 31.4 1.0 N B:ASN34 4.9 29.4 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