Cobalt in PDB 2v3i: Hypocrea Jecorina CEL7A in Complex with (R)-Dihydroxy-Phenanthrenolol

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

The structure of Hypocrea Jecorina CEL7A in Complex with (R)-Dihydroxy-Phenanthrenolol, PDB code: 2v3i 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)	26.82 / 1.05
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	82.957, 82.934, 110.659, 90.00, 90.00, 90.00
R / Rfree (%)	11.9 / 14

The binding sites of Cobalt atom in the Hypocrea Jecorina CEL7A in Complex with (R)-Dihydroxy-Phenanthrenolol (pdb code 2v3i). 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 (R)-Dihydroxy-Phenanthrenolol, PDB code: 2v3i:
Jump to Cobalt binding site number: 1; 2;

Cobalt binding site 1 out of 2 in the Hypocrea Jecorina CEL7A in Complex with (R)-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 (R)-Dihydroxy-Phenanthrenolol within 5.0Å range: probe atom residue distance (Å) B Occ A:Co470 b:6.6 occ:0.50 OE2 A:GLU325 2.1 7.6 1.0 OE1 A:GLU295 2.1 7.4 1.0 OE2 A:GLU295 2.1 8.0 1.0 CD A:GLU295 2.4 7.5 1.0 CD A:GLU325 3.1 7.3 1.0 OE1 A:GLU325 3.5 7.9 1.0 O A:HOH2537 3.9 11.3 1.0 CG A:GLU295 4.0 7.9 1.0 ND2 A:ASN301 4.1 9.0 1.0 O A:HOH2504 4.4 9.1 1.0 CG A:GLU325 4.5 7.3 1.0 OG A:SER297 4.8 9.3 1.0 CB A:ALA299 4.8 8.1 1.0 CB A:GLU295 4.9 8.2 1.0 O A:HOH2538 4.9 9.8 1.0

Cobalt binding site 2 out of 2 in the Hypocrea Jecorina CEL7A in Complex with (R)-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 (R)-Dihydroxy-Phenanthrenolol within 5.0Å range: probe atom residue distance (Å) B Occ A:Co471 b:29.5 occ:1.00 O A:HOH2698 1.9 30.7 1.0 NE2 A:HIS206 1.9 20.7 1.0 O A:HOH2696 1.9 30.2 1.0 O A:HOH2697 2.0 48.2 1.0 OE1 A:GLU239 2.3 22.2 1.0 O A:HOH2695 2.4 44.6 1.0 CE1 A:HIS206 2.9 19.7 1.0 CD2 A:HIS206 3.0 16.3 1.0 CD A:GLU239 3.2 22.0 1.0 OE2 A:GLU239 3.4 28.6 1.0 ND1 A:HIS206 4.0 17.4 1.0 CG A:HIS206 4.1 16.3 1.0 O A:HOH2362 4.2 43.3 1.0 O A:HOH2386 4.4 20.5 0.5 CG A:GLU239 4.6 21.7 1.0 O A:HOH2357 4.8 31.2 1.0 O A:HOH2312 4.9 46.6 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.