Cobalt in PDB 4c4c: Michaelis Complex of Hypocrea Jecorina CEL7A E217Q Mutant with Cellononaose Spanning the Active Site

All present enzymatic activity of Michaelis Complex of Hypocrea Jecorina CEL7A E217Q Mutant with Cellononaose Spanning the Active Site:
3.2.1.91;

The structure of Michaelis Complex of Hypocrea Jecorina CEL7A E217Q Mutant with Cellononaose Spanning the Active Site, PDB code: 4c4c was solved by M.Haddad-Momeni, M.Sandgren, J.Stahlberg, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	66.38 / 1.45
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	82.820, 83.030, 110.500, 90.00, 90.00, 90.00
R / Rfree (%)	17.016 / 19.584

The binding sites of Cobalt atom in the Michaelis Complex of Hypocrea Jecorina CEL7A E217Q Mutant with Cellononaose Spanning the Active Site (pdb code 4c4c). This binding sites where shown within 5.0 Angstroms radius around Cobalt atom.
In total 3 binding sites of Cobalt where determined in the Michaelis Complex of Hypocrea Jecorina CEL7A E217Q Mutant with Cellononaose Spanning the Active Site, PDB code: 4c4c:
Jump to Cobalt binding site number: 1; 2; 3;

Cobalt binding site 1 out of 3 in the Michaelis Complex of Hypocrea Jecorina CEL7A E217Q Mutant with Cellononaose Spanning 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 Michaelis Complex of Hypocrea Jecorina CEL7A E217Q Mutant with Cellononaose Spanning the Active Site within 5.0Å range: probe atom residue distance (Å) B Occ A:Co437 b:14.8 occ:0.50 O A:HOH2147 2.0 20.3 1.0 O A:HOH2661 2.1 22.0 1.0 O A:HOH2149 2.2 22.1 1.0 O6 A:BGC1450 4.0 13.0 1.0 OD1 A:ASP52 4.1 10.9 1.0 OD2 A:ASP52 4.2 11.6 1.0 NE2 A:GLN101 4.4 16.2 0.5 O3 A:BGC1449 4.5 9.7 1.0 CG A:ASP52 4.6 10.2 1.0 O A:HOH2058 4.6 20.7 1.0

Cobalt binding site 2 out of 3 in the Michaelis Complex of Hypocrea Jecorina CEL7A E217Q Mutant with Cellononaose Spanning 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 Michaelis Complex of Hypocrea Jecorina CEL7A E217Q Mutant with Cellononaose Spanning the Active Site within 5.0Å range: probe atom residue distance (Å) B Occ A:Co1435 b:4.6 occ:0.50 OE2 A:GLU325 2.0 5.5 1.0 OE2 A:GLU295 2.2 5.5 1.0 OE1 A:GLU295 2.3 5.6 1.0 CD A:GLU295 2.5 5.6 1.0 CD A:GLU325 3.0 5.5 1.0 OE1 A:GLU325 3.4 5.5 1.0 O A:HOH2546 3.9 9.0 1.0 ND2 A:ASN301 4.0 5.7 1.0 CG A:GLU295 4.1 5.7 1.0 O A:HOH2504 4.4 7.1 1.0 CG A:GLU325 4.4 5.6 1.0 OG A:SER297 4.7 6.4 1.0 CB A:ALA299 4.7 5.6 1.0 O A:HOH2547 4.9 6.6 1.0 CB A:GLU295 4.9 5.7 1.0

Cobalt binding site 3 out of 3 in the Michaelis Complex of Hypocrea Jecorina CEL7A E217Q Mutant with Cellononaose Spanning the Active Site


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 3 of Michaelis Complex of Hypocrea Jecorina CEL7A E217Q Mutant with Cellononaose Spanning the Active Site within 5.0Å range: probe atom residue distance (Å) B Occ A:Co1436 b:18.4 occ:1.00 OE2 A:GLU239 2.0 16.2 1.0 NE2 A:HIS206 2.1 10.0 1.0 O A:HOH2414 2.1 27.5 1.0 O A:HOH2439 2.1 20.8 1.0 O A:HOH2415 2.1 20.0 1.0 O A:HOH2416 2.2 20.8 1.0 CD A:GLU239 2.9 14.9 1.0 CE1 A:HIS206 3.0 10.2 1.0 CD2 A:HIS206 3.1 9.9 1.0 OE1 A:GLU239 3.2 16.4 1.0 O A:HOH2386 4.1 22.4 1.0 ND1 A:HIS206 4.2 9.8 1.0 CG A:HIS206 4.2 9.6 1.0 O A:HOH2384 4.3 17.5 1.0 CG A:GLU239 4.3 14.2 1.0 O A:HOH2175 4.6 15.6 1.0

B.C.Knott, M.Haddad Momeni, M.F.Crowley, L.F.Mackenzie, A.W.Gotz, M.Sandgren, S.G.Withers, J.Stahlberg, G.T.Beckham. The Mechanism of Cellulose Hydrolysis By A Two-Step, Retaining Cellobiohydrolase Elucidated By Structural and Transition Path Sampling Studies. J.Am.Chem.Soc. V. 136 321 2014.
ISSN: ISSN 0002-7863
PubMed: 24341799
DOI: 10.1021/JA410291U