Calcium in PDB 1be6: Trans-Cinnamoyl-Subtilisin in Anhydrous Acetonitrile

All present enzymatic activity of Trans-Cinnamoyl-Subtilisin in Anhydrous Acetonitrile:
3.4.21.62;

The structure of Trans-Cinnamoyl-Subtilisin in Anhydrous Acetonitrile, PDB code: 1be6 was solved by J.L.Schmitke, L.J.Stern, A.M.Klibanov, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	8.00 / 2.15
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	76.409, 55.261, 52.824, 90.00, 90.00, 90.00
R / Rfree (%)	19.7 / 23.4

The binding sites of Calcium atom in the Trans-Cinnamoyl-Subtilisin in Anhydrous Acetonitrile (pdb code 1be6). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total only one binding site of Calcium was determined in the Trans-Cinnamoyl-Subtilisin in Anhydrous Acetonitrile, PDB code: 1be6:

Calcium binding site 1 out of 1 in the Trans-Cinnamoyl-Subtilisin in Anhydrous Acetonitrile


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Trans-Cinnamoyl-Subtilisin in Anhydrous Acetonitrile within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca277 b:18.9 occ:1.00 O A:VAL81 2.3 14.5 1.0 OD1 A:ASN77 2.3 21.8 1.0 O A:THR79 2.3 21.9 1.0 O A:LEU75 2.4 16.2 1.0 OE1 A:GLN2 2.5 18.7 1.0 OD1 A:ASP41 2.6 17.5 1.0 OD2 A:ASP41 2.8 17.0 1.0 CG A:ASP41 3.0 16.6 1.0 CG A:ASN77 3.4 20.9 1.0 C A:VAL81 3.4 13.1 1.0 CD A:GLN2 3.5 21.5 1.0 C A:THR79 3.5 21.2 1.0 N A:VAL81 3.6 13.4 1.0 C A:LEU75 3.6 16.6 1.0 ND2 A:ASN77 3.9 16.6 1.0 CG A:GLN2 3.9 19.9 1.0 N A:ASN77 3.9 21.8 1.0 C A:GLY80 4.0 15.8 1.0 CA A:VAL81 4.1 12.7 1.0 CA A:GLY80 4.3 17.4 1.0 N A:GLY80 4.3 19.4 1.0 N A:THR79 4.4 23.8 1.0 N A:LEU82 4.4 13.6 1.0 CA A:LEU75 4.5 14.5 1.0 N A:LEU75 4.5 14.8 1.0 N A:ASP76 4.5 18.1 1.0 CA A:THR79 4.6 22.9 1.0 CB A:ASP41 4.6 14.6 1.0 CA A:ASP76 4.6 19.6 1.0 CB A:ASN77 4.6 20.1 1.0 CA A:LEU82 4.7 14.0 1.0 CA A:ASN77 4.7 21.7 1.0 CG2 A:THR79 4.7 24.8 1.0 NE2 A:GLN2 4.7 20.6 1.0 CB A:GLN2 4.7 19.9 1.0 C A:ASP76 4.7 20.7 1.0 CB A:LEU75 4.7 14.6 1.0 O A:GLY80 4.7 17.0 1.0 C A:ALA74 4.8 14.6 1.0 C A:ASN77 4.8 21.8 1.0 O A:ASN77 4.8 24.6 1.0 O A:ALA74 4.9 15.0 1.0

J.L.Schmitke, L.J.Stern, A.M.Klibanov. Comparison of X-Ray Crystal Structures of An Acyl-Enzyme Intermediate of Subtilisin Carlsberg Formed in Anhydrous Acetonitrile and in Water. Proc.Natl.Acad.Sci.Usa V. 95 12918 1998.
ISSN: ISSN 0027-8424
PubMed: 9789015
DOI: 10.1073/PNAS.95.22.12918