Cobalt in PDB 6grn: Cellobiohydrolase I (CEL7A) From Trichoderma Reesei with S- Dihydroxypropranolol in the Active Site

All present enzymatic activity of Cellobiohydrolase I (CEL7A) From Trichoderma Reesei with S- Dihydroxypropranolol in the Active Site:
3.2.1.91;

The structure of Cellobiohydrolase I (CEL7A) From Trichoderma Reesei with S- Dihydroxypropranolol in the Active Site, PDB code: 6grn was solved by M.Sandgren, A.Fagerstrom, G.Widmalm, J.Stahlberg, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.31 / 1.79
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	83.109, 83.318, 110.962, 90.00, 90.00, 90.00
R / Rfree (%)	14.5 / 18.8

The binding sites of Cobalt atom in the Cellobiohydrolase I (CEL7A) From Trichoderma Reesei with S- Dihydroxypropranolol in the Active Site (pdb code 6grn). This binding sites where shown within 5.0 Angstroms radius around Cobalt atom.
In total 2 binding sites of Cobalt where determined in the Cellobiohydrolase I (CEL7A) From Trichoderma Reesei with S- Dihydroxypropranolol in the Active Site, PDB code: 6grn:
Jump to Cobalt binding site number: 1; 2;

Cobalt binding site 1 out of 2 in the Cellobiohydrolase I (CEL7A) From Trichoderma Reesei with S- Dihydroxypropranolol in the Active Site


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 1 of Cellobiohydrolase I (CEL7A) From Trichoderma Reesei with S- Dihydroxypropranolol in the Active Site within 5.0Å range: probe atom residue distance (Å) B Occ A:Co502 b:7.5 occ:0.50 OE2 A:GLU325 2.0 8.2 1.0 OE2 A:GLU295 2.2 8.8 1.0 OE1 A:GLU295 2.2 9.1 1.0 CD A:GLU295 2.6 9.1 1.0 CD A:GLU325 3.0 8.7 1.0 OE1 A:GLU325 3.4 9.3 1.0 O A:HOH744 3.9 13.7 1.0 ND2 A:ASN301 4.1 7.6 1.0 CG A:GLU295 4.1 9.1 1.0 CG A:GLU325 4.4 8.6 1.0 O A:HOH785 4.4 9.5 1.0 OG A:SER297 4.8 9.0 1.0 CB A:ALA299 4.8 7.8 1.0 O A:HOH918 4.9 10.2 1.0 CB A:GLU295 4.9 9.2 1.0

Cobalt binding site 2 out of 2 in the Cellobiohydrolase I (CEL7A) From Trichoderma Reesei with S- Dihydroxypropranolol in the Active Site


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 2 of Cellobiohydrolase I (CEL7A) From Trichoderma Reesei with S- Dihydroxypropranolol in the Active Site within 5.0Å range: probe atom residue distance (Å) B Occ A:Co503 b:30.3 occ:1.00 O A:HOH678 2.0 35.9 1.0 O A:HOH609 2.2 29.3 1.0 OE2 A:GLU239 2.2 29.9 1.0 NE2 A:HIS206 2.2 16.8 1.0 O A:HOH982 2.3 40.6 1.0 O A:HOH923 2.3 34.9 1.0 OE1 A:GLU239 2.9 28.5 1.0 CD A:GLU239 2.9 24.0 1.0 CD2 A:HIS206 3.2 16.3 1.0 CE1 A:HIS206 3.2 17.3 1.0 O A:HOH975 4.2 26.7 1.0 ND1 A:HIS206 4.3 17.0 1.0 CG A:HIS206 4.3 15.2 1.0 CG A:GLU239 4.3 22.1 1.0 O A:HOH912 4.7 28.2 1.0

C.Hamark, R.Pendrill, J.Landstrom, A.Dotson Fagerstrom, M.Sandgren, J.Stahlberg, G.Widmalm. Enantioselective Binding of Propranolol and Analogues Thereof to Cellobiohydrolase CEL7A. Chemistry V. 24 17975 2018.
ISSN: ISSN 1521-3765
PubMed: 30255965
DOI: 10.1002/CHEM.201803104