Cobalt in PDB 1dy4: CBH1 in Complex with S-Propranolol

All present enzymatic activity of CBH1 in Complex with S-Propranolol:
3.2.1.91;

The structure of CBH1 in Complex with S-Propranolol, PDB code: 1dy4 was solved by J.Stahlberg, H.Henriksson, C.Divne, R.Isaksson, G.Pettersson, G.Johansson, T.A.Jones, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.90
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	82.960, 83.110, 110.680, 90.00, 90.00, 90.00
R / Rfree (%)	19.1 / 22

The binding sites of Cobalt atom in the CBH1 in Complex with S-Propranolol (pdb code 1dy4). This binding sites where shown within 5.0 Angstroms radius around Cobalt atom.
In total 2 binding sites of Cobalt where determined in the CBH1 in Complex with S-Propranolol, PDB code: 1dy4:
Jump to Cobalt binding site number: 1; 2;

Cobalt binding site 1 out of 2 in the CBH1 in Complex with S-Propranolol


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 1 of CBH1 in Complex with S-Propranolol within 5.0Å range: probe atom residue distance (Å) B Occ A:Co470 b:15.6 occ:0.50 OE2 A:GLU325 2.2 9.4 1.0 OE1 A:GLU295 2.4 12.0 1.0 OE2 A:GLU295 2.4 13.4 1.0 CD A:GLU295 2.7 13.7 1.0 CD A:GLU325 3.1 12.1 1.0 OE1 A:GLU325 3.3 12.5 1.0 O A:HOH2274 3.8 16.5 1.0 ND2 A:ASN301 3.9 9.4 1.0 CG A:GLU295 4.2 12.8 1.0 O A:HOH2248 4.4 13.2 1.0 CG A:GLU325 4.5 9.7 1.0 OG A:SER297 4.7 9.1 1.0 CB A:ALA299 4.8 8.3 1.0 O A:HOH2275 4.8 12.3 1.0 CG A:ASN301 5.0 9.5 1.0

Cobalt binding site 2 out of 2 in the CBH1 in Complex with S-Propranolol


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 2 of CBH1 in Complex with S-Propranolol within 5.0Å range: probe atom residue distance (Å) B Occ A:Co471 b:39.0 occ:1.00 NE2 A:HIS206 2.2 20.0 1.0 OE2 A:GLU239 2.3 29.4 1.0 CD A:GLU239 3.1 25.5 1.0 CE1 A:HIS206 3.1 20.8 1.0 OE1 A:GLU239 3.1 27.8 1.0 CD2 A:HIS206 3.2 20.1 1.0 O A:HOH2183 4.1 33.5 1.0 ND1 A:HIS206 4.2 21.1 1.0 CG A:HIS206 4.3 19.4 1.0 CG A:GLU239 4.5 23.2 1.0 O A:HOH2170 4.6 31.3 1.0

J.Stahlberg, H.Henriksson, C.Divne, R.Isaksson, G.Pettersson, G.Johansson, T.A.Jones. Structural Basis For Enantiomer Binding and Separation of A Common Beta-Blocker: Crystal Structure of Cellobiohydrolase CEL7A with Bound (S)-Propranolol at 1.9 A Resolution J.Mol.Biol. V. 305 79 2001.
ISSN: ISSN 0022-2836
PubMed: 11114249
DOI: 10.1006/JMBI.2000.4237