Cobalt in PDB 7oc8: Trichoderma Reesei CEL7A E212Q Mutant in Complex with Pnpl

All present enzymatic activity of Trichoderma Reesei CEL7A E212Q Mutant in Complex with Pnpl:
3.2.1.91;

The structure of Trichoderma Reesei CEL7A E212Q Mutant in Complex with Pnpl, PDB code: 7oc8 was solved by T.Haataja, M.Sandgren, J.Stahlberg, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.13 / 1.60
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	83.186, 81.508, 109.918, 90, 90, 90
R / Rfree (%)	15.6 / 18.4

The binding sites of Cobalt atom in the Trichoderma Reesei CEL7A E212Q Mutant in Complex with Pnpl (pdb code 7oc8). This binding sites where shown within 5.0 Angstroms radius around Cobalt atom.
In total 4 binding sites of Cobalt where determined in the Trichoderma Reesei CEL7A E212Q Mutant in Complex with Pnpl, PDB code: 7oc8:
Jump to Cobalt binding site number: 1; 2; 3; 4;

Cobalt binding site 1 out of 4 in the Trichoderma Reesei CEL7A E212Q Mutant in Complex with Pnpl


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 1 of Trichoderma Reesei CEL7A E212Q Mutant in Complex with Pnpl within 5.0Å range: probe atom residue distance (Å) B Occ A:Co504 b:41.9 occ:1.00 O A:HOH607 1.4 12.7 0.5 O A:HOH609 2.0 16.2 0.5 O A:HOH681 2.1 41.5 1.0 OE2 A:GLU239 2.1 37.0 1.0 NE2 A:HIS206 2.1 11.7 0.5 NE2 A:HIS206 2.2 13.7 0.5 CD A:GLU239 2.9 33.4 1.0 CE1 A:HIS206 3.0 11.2 0.5 OE1 A:GLU239 3.1 41.4 1.0 CE1 A:HIS206 3.1 13.0 0.5 CD2 A:HIS206 3.2 11.2 0.5 CD2 A:HIS206 3.3 13.8 0.5 ND1 A:HIS206 4.2 10.5 0.5 ND1 A:HIS206 4.2 13.2 0.5 CG A:HIS206 4.2 10.7 0.5 CG A:HIS206 4.3 12.4 0.5 CG A:GLU239 4.4 28.6 1.0 O A:HOH898 4.6 33.9 1.0 CB A:GLU239 4.9 22.0 1.0

Cobalt binding site 2 out of 4 in the Trichoderma Reesei CEL7A E212Q Mutant in Complex with Pnpl


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 2 of Trichoderma Reesei CEL7A E212Q Mutant in Complex with Pnpl within 5.0Å range: probe atom residue distance (Å) B Occ A:Co505 b:8.2 occ:0.50 OE2 A:GLU325 2.1 7.8 1.0 OE1 A:GLU295 2.2 8.1 1.0 OE2 A:GLU295 2.2 9.8 1.0 CD A:GLU295 2.5 9.9 1.0 O A:HOH635 3.0 30.4 0.5 CD A:GLU325 3.1 8.9 1.0 OE1 A:GLU325 3.4 9.5 1.0 O A:HOH728 3.9 13.1 1.0 CG A:GLU295 4.0 9.8 1.0 ND2 A:ASN301 4.0 10.0 1.0 O A:HOH771 4.3 12.9 1.0 CG A:GLU325 4.4 8.7 1.0 CB A:ALA299 4.7 8.4 1.0 OG A:SER297 4.7 10.6 1.0 CB A:GLU295 4.9 9.9 1.0 O A:HOH854 5.0 11.0 1.0

Cobalt binding site 3 out of 4 in the Trichoderma Reesei CEL7A E212Q Mutant in Complex with Pnpl


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 3 of Trichoderma Reesei CEL7A E212Q Mutant in Complex with Pnpl within 5.0Å range: probe atom residue distance (Å) B Occ A:Co506 b:74.5 occ:1.00 OD2 A:ASP94 2.5 15.4 1.0 O A:HOH628 2.9 30.7 1.0 O A:HOH615 3.0 24.4 1.0 CG A:ASP94 3.3 14.8 1.0 OD1 A:ASP94 3.3 15.5 1.0 O A:HOH795 4.5 13.6 1.0 O A:HOH623 4.5 21.4 1.0 CB A:ASP94 4.7 12.7 1.0

Cobalt binding site 4 out of 4 in the Trichoderma Reesei CEL7A E212Q Mutant in Complex with Pnpl


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 4 of Trichoderma Reesei CEL7A E212Q Mutant in Complex with Pnpl within 5.0Å range: probe atom residue distance (Å) B Occ A:Co507 b:13.0 occ:0.30 O A:HOH828 1.8 0.5 0.3 OD2 A:ASP214 2.0 11.7 1.0 O3 E:GAL2 2.0 14.8 1.0 NE2 A:HIS228 2.3 10.3 1.0 O4 E:GAL2 2.5 18.2 1.0 C4 E:GAL2 2.8 19.8 1.0 C3 E:GAL2 2.8 19.0 1.0 CE1 A:HIS228 3.1 11.7 1.0 CG A:ASP214 3.2 11.3 1.0 CD2 A:HIS228 3.2 9.9 1.0 OE1 A:GLU217 3.6 12.8 1.0 C2 E:GAL2 3.7 18.4 1.0 OD1 A:ASP214 3.9 11.0 1.0 ND1 A:HIS228 4.1 10.1 1.0 OE2 A:GLU217 4.1 10.5 1.0 CD A:GLU217 4.2 9.8 1.0 CB A:ASP214 4.2 9.6 1.0 CG A:HIS228 4.2 9.6 1.0 OE1 A:GLN212 4.3 9.5 1.0 C5 E:GAL2 4.3 23.7 1.0 NE2 A:GLN212 4.3 9.9 1.0 CD A:GLN212 4.4 8.8 1.0 OG A:SER174 4.4 14.3 1.0 NE2 A:GLN175 4.4 11.1 1.0 O2 E:GAL2 4.5 20.4 1.0 O A:HOH873 4.6 14.9 1.0 O5 E:GAL2 4.8 24.1 1.0 C1 E:GAL2 4.9 21.9 1.0 O A:PRO258 4.9 8.9 1.0 CG2 A:THR226 5.0 7.3 1.0 CB A:THR226 5.0 7.2 1.0

T.Haataja, J.E.Gado, A.Nutt, N.T.Anderson, M.Nilsson, M.H.Momeni, R.Isaksson, P.Valjamae, G.Johansson, C.M.Payne, J.Stahlberg. Enzyme Kinetics By GH7 Cellobiohydrolases on Chromogenic Substrates Is Dictated By Non-Productive Binding: Insights From Crystal Structures and Md Simulation. Febs J. 2022.
ISSN: ISSN 1742-464X
PubMed: 35997626
DOI: 10.1111/FEBS.16602