Cobalt in PDB 2v3r: Hypocrea Jecorina CEL7A in Complex with (S)-Dihydroxy-Phenanthrenolol

All present enzymatic activity of Hypocrea Jecorina CEL7A in Complex with (S)-Dihydroxy-Phenanthrenolol:
3.2.1.91;

The structure of Hypocrea Jecorina CEL7A in Complex with (S)-Dihydroxy-Phenanthrenolol, PDB code: 2v3r was solved by A.Fagerstrom, M.Sandgren, U.Berg, J.Stahlberg, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.64 / 1.60
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	82.890, 82.858, 110.550, 90.00, 90.00, 90.00
R / Rfree (%)	13.4 / 17.9

The binding sites of Cobalt atom in the Hypocrea Jecorina CEL7A in Complex with (S)-Dihydroxy-Phenanthrenolol (pdb code 2v3r). This binding sites where shown within 5.0 Angstroms radius around Cobalt atom.
In total 2 binding sites of Cobalt where determined in the Hypocrea Jecorina CEL7A in Complex with (S)-Dihydroxy-Phenanthrenolol, PDB code: 2v3r:
Jump to Cobalt binding site number: 1; 2;

Cobalt binding site 1 out of 2 in the Hypocrea Jecorina CEL7A in Complex with (S)-Dihydroxy-Phenanthrenolol


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 1 of Hypocrea Jecorina CEL7A in Complex with (S)-Dihydroxy-Phenanthrenolol within 5.0Å range: probe atom residue distance (Å) B Occ A:Co470 b:6.7 occ:0.50 OE2 A:GLU325 2.0 7.9 1.0 OE1 A:GLU295 2.3 8.7 1.0 OE2 A:GLU295 2.3 8.7 1.0 CD A:GLU295 2.7 7.3 1.0 CD A:GLU325 3.0 9.6 1.0 OE1 A:GLU325 3.3 10.9 1.0 O A:HOH2519 3.9 14.3 1.0 ND2 A:ASN301 4.1 9.3 1.0 CG A:GLU295 4.2 8.3 1.0 O A:HOH2489 4.4 9.6 1.0 CG A:GLU325 4.4 6.7 1.0 CB A:ALA299 4.8 7.5 1.0 OG A:SER297 4.9 8.7 1.0 O A:HOH2520 4.9 10.3 1.0

Cobalt binding site 2 out of 2 in the Hypocrea Jecorina CEL7A in Complex with (S)-Dihydroxy-Phenanthrenolol


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 2 of Hypocrea Jecorina CEL7A in Complex with (S)-Dihydroxy-Phenanthrenolol within 5.0Å range: probe atom residue distance (Å) B Occ A:Co471 b:26.9 occ:1.00 O A:HOH2687 1.2 32.7 1.0 O A:HOH2688 1.8 30.1 1.0 OE2 A:GLU239 1.9 29.9 1.0 NE2 A:HIS206 2.1 15.8 1.0 O A:HOH2685 2.1 29.1 1.0 O A:HOH2686 2.2 33.1 1.0 CD A:GLU239 2.8 20.5 1.0 CE1 A:HIS206 3.0 19.4 1.0 OE1 A:GLU239 3.1 31.5 1.0 CD2 A:HIS206 3.1 20.1 1.0 ND1 A:HIS206 4.2 20.1 1.0 O A:HOH2348 4.2 47.5 1.0 O A:HOH2370 4.2 22.3 1.0 CG A:HIS206 4.2 17.6 1.0 CG A:GLU239 4.3 18.6 1.0 O A:HOH2342 4.7 27.5 1.0

A.Fagerstrom, T.Liljefors, J.Stahlberg, M.Sandgren, U.Berg, R.Isaksson. A Study of the Chiral Recognition Mechanisms of Cellobiohydrolase CEL7A For Ligands Based on the Beta-Blocker Motif: Crystal Structures, Microcalorimetry and Computational Modelling of CEL7A-Inhibitor Complexes. To Be Published.