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Calcium in PDB 1ocn: Mutant D416A of the Cellobiohydrolase CEL6A From Humicola Insolens in Complex with A Cellobio-Derived Isofagomine at 1.3 Angstrom Resolution

Enzymatic activity of Mutant D416A of the Cellobiohydrolase CEL6A From Humicola Insolens in Complex with A Cellobio-Derived Isofagomine at 1.3 Angstrom Resolution

All present enzymatic activity of Mutant D416A of the Cellobiohydrolase CEL6A From Humicola Insolens in Complex with A Cellobio-Derived Isofagomine at 1.3 Angstrom Resolution:
3.2.1.91;

Protein crystallography data

The structure of Mutant D416A of the Cellobiohydrolase CEL6A From Humicola Insolens in Complex with A Cellobio-Derived Isofagomine at 1.3 Angstrom Resolution, PDB code: 1ocn was solved by A.Varrot, J.Macdonald, R.V.Stick, G.Pell, H.J.Gilbert, G.J.Davies, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 15.00 / 1.31
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 49.357, 69.842, 51.950, 90.00, 113.52, 90.00
R / Rfree (%) 13 / 16.2

Calcium Binding Sites:

The binding sites of Calcium atom in the Mutant D416A of the Cellobiohydrolase CEL6A From Humicola Insolens in Complex with A Cellobio-Derived Isofagomine at 1.3 Angstrom Resolution (pdb code 1ocn). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Mutant D416A of the Cellobiohydrolase CEL6A From Humicola Insolens in Complex with A Cellobio-Derived Isofagomine at 1.3 Angstrom Resolution, PDB code: 1ocn:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in 1ocn

Go back to Calcium Binding Sites List in 1ocn
Calcium binding site 1 out of 2 in the Mutant D416A of the Cellobiohydrolase CEL6A From Humicola Insolens in Complex with A Cellobio-Derived Isofagomine at 1.3 Angstrom Resolution


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Mutant D416A of the Cellobiohydrolase CEL6A From Humicola Insolens in Complex with A Cellobio-Derived Isofagomine at 1.3 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca456

b:17.1
occ:1.00
 O A:HOH2421 2.4 20.8 1.0
O A:HOH2255 2.4 27.6 1.0
O A:HOH2420 2.4 15.3 1.0
O A:HOH2429 2.5 17.6 1.0
O A:HOH2006 2.5 29.9 1.0
O A:HOH2434 3.8 20.6 1.0
O A:HOH2431 4.1 27.0 1.0
O A:ALA385 4.2 15.4 1.0
O A:HOH2432 4.5 25.6 1.0
OG1 A:THR387 4.5 14.4 1.0
O A:HOH2009 4.5 34.1 1.0
ND2 A:ASN92 4.6 14.1 1.0
O A:VAL392 4.6 12.4 1.0
O A:HIS389 4.7 16.0 1.0

Calcium binding site 2 out of 2 in 1ocn

Go back to Calcium Binding Sites List in 1ocn
Calcium binding site 2 out of 2 in the Mutant D416A of the Cellobiohydrolase CEL6A From Humicola Insolens in Complex with A Cellobio-Derived Isofagomine at 1.3 Angstrom Resolution


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Mutant D416A of the Cellobiohydrolase CEL6A From Humicola Insolens in Complex with A Cellobio-Derived Isofagomine at 1.3 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca457

b:35.6
occ:1.00
 OD1 A:ASN447 2.1 20.7 1.0
O A:HOH2508 2.3 39.3 1.0
O A:HOH2299 2.4 37.7 1.0
O A:HOH2509 2.5 30.9 1.0
CG A:ASN447 2.9 20.6 1.0
ND2 A:ASN447 3.0 25.8 1.0
O A:HOH2507 3.1 40.6 1.0
O A:HOH2234 4.3 32.1 1.0
CB A:ASN447 4.4 16.1 1.0
O A:HOH2298 4.5 38.3 1.0
CA A:PRO448 4.7 13.9 1.0
CA A:ASN447 4.8 14.3 1.0
N A:PRO448 4.8 13.5 1.0
C A:ASN447 4.9 13.2 1.0

Reference:

A.Varrot, J.Macdonald, R.V.Stick, G.Pell, H.J.Gilbert, G.J.Davies. Distortion of A Cellobio-Derived Isofagomine Highlights the Potential Conformational Itinerary of Inverting Beta-Glucosidases Chem.Commun.(Camb.) V. 21 946 2003.
ISSN: ISSN 1359-7345
PubMed: 12744312
DOI: 10.1039/B301592K
Page generated: Mon Jul 7 17:53:05 2025

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