Calcium in PDB 4cel: Active-Site Mutant D214N Determined at pH 6.0 with No Ligand Bound in the Active Site

All present enzymatic activity of Active-Site Mutant D214N Determined at pH 6.0 with No Ligand Bound in the Active Site:
3.2.1.91;

The structure of Active-Site Mutant D214N Determined at pH 6.0 with No Ligand Bound in the Active Site, PDB code: 4cel was solved by C.Divne, J.Stahlberg, T.A.Jones, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	7.50 / 2.20
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	84.000, 86.200, 111.500, 90.00, 90.00, 90.00
R / Rfree (%)	20.6 / 23.9

The binding sites of Calcium atom in the Active-Site Mutant D214N Determined at pH 6.0 with No Ligand Bound in the Active Site (pdb code 4cel). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Active-Site Mutant D214N Determined at pH 6.0 with No Ligand Bound in the Active Site, PDB code: 4cel:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Active-Site Mutant D214N Determined at pH 6.0 with No Ligand Bound in the Active Site


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Active-Site Mutant D214N Determined at pH 6.0 with No Ligand Bound in the Active Site within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca436 b:26.8 occ:1.00 O A:HOH1217 2.4 35.4 1.0 OE1 A:GLN175 2.5 22.2 1.0 OE2 A:GLU212 2.6 9.9 1.0 O A:HOH1052 2.6 16.0 1.0 O A:HOH1204 2.6 28.9 1.0 OD2 A:ASP173 2.7 2.0 1.0 OE1 A:GLU212 2.8 2.0 1.0 CD A:GLU212 3.0 2.0 1.0 CG A:ASP173 3.2 2.0 1.0 CD A:GLN175 3.7 22.2 1.0 OD1 A:ASP173 3.8 2.0 1.0 CB A:ASP173 3.9 2.0 1.0 O A:HOH1067 4.0 20.7 1.0 O A:HOH1198 4.3 18.8 1.0 OH A:TYR171 4.3 8.7 1.0 O A:HOH1215 4.3 31.3 1.0 NE2 A:GLN175 4.4 22.2 1.0 CG A:GLU212 4.5 2.0 1.0 OG A:SER174 4.6 9.4 1.0 ND2 A:ASN214 4.6 18.7 1.0 OD1 A:ASN214 4.7 8.1 1.0 CG A:GLN175 4.8 22.2 1.0 O A:HOH1132 4.8 16.2 1.0 CE2 A:TYR145 4.9 7.8 1.0 N A:SER174 5.0 9.6 1.0 CB A:GLN175 5.0 22.2 1.0

Calcium binding site 2 out of 4 in the Active-Site Mutant D214N Determined at pH 6.0 with No Ligand Bound in the Active Site


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Active-Site Mutant D214N Determined at pH 6.0 with No Ligand Bound in the Active Site within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1000 b:14.2 occ:0.50 O A:HOH1218 2.5 23.6 0.5 OE2 A:GLU325 2.6 2.0 1.0 OE2 A:GLU295 2.7 10.9 1.0 OE1 A:GLU295 2.7 10.9 1.0 CD A:GLU295 3.1 10.9 1.0 CD A:GLU325 3.5 2.0 1.0 OE1 A:GLU325 3.6 2.0 1.0 ND2 A:ASN301 4.4 12.2 1.0 CG A:GLU295 4.6 10.9 1.0 O A:HOH1099 4.6 21.6 1.0 CG A:GLU325 4.9 2.0 1.0 OG A:SER297 4.9 10.8 1.0 CB A:ALA299 4.9 6.4 1.0

Calcium binding site 3 out of 4 in the Active-Site Mutant D214N Determined at pH 6.0 with No Ligand Bound in the Active Site


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Active-Site Mutant D214N Determined at pH 6.0 with No Ligand Bound in the Active Site within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca436 b:26.8 occ:1.00 O B:HOH1217 2.4 35.4 1.0 OE1 B:GLN175 2.5 22.2 1.0 OE2 B:GLU212 2.6 9.9 1.0 O B:HOH1052 2.6 16.0 1.0 O B:HOH1204 2.6 28.9 1.0 OD2 B:ASP173 2.7 2.0 1.0 OE1 B:GLU212 2.8 2.0 1.0 CD B:GLU212 3.0 2.0 1.0 CG B:ASP173 3.2 2.0 1.0 CD B:GLN175 3.7 22.2 1.0 OD1 B:ASP173 3.8 2.0 1.0 CB B:ASP173 3.9 2.0 1.0 O B:HOH1067 4.0 20.7 1.0 O B:HOH1198 4.3 18.8 1.0 OH B:TYR171 4.3 8.7 1.0 O B:HOH1215 4.3 31.3 1.0 NE2 B:GLN175 4.4 22.2 1.0 CG B:GLU212 4.5 2.0 1.0 OG B:SER174 4.6 9.4 1.0 ND2 B:ASN214 4.6 18.7 1.0 OD1 B:ASN214 4.7 8.1 1.0 CG B:GLN175 4.8 22.2 1.0 O B:HOH1132 4.8 16.2 1.0 CE2 B:TYR145 4.9 7.8 1.0 N B:SER174 5.0 9.6 1.0 CB B:GLN175 5.0 22.2 1.0

Calcium binding site 4 out of 4 in the Active-Site Mutant D214N Determined at pH 6.0 with No Ligand Bound in the Active Site


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Active-Site Mutant D214N Determined at pH 6.0 with No Ligand Bound in the Active Site within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca1000 b:14.2 occ:0.50 O B:HOH1218 2.5 23.6 0.5 OE2 B:GLU325 2.6 2.0 1.0 OE2 B:GLU295 2.7 10.9 1.0 OE1 B:GLU295 2.7 10.9 1.0 CD B:GLU295 3.1 10.9 1.0 CD B:GLU325 3.5 2.0 1.0 OE1 B:GLU325 3.6 2.0 1.0 ND2 B:ASN301 4.4 12.2 1.0 CG B:GLU295 4.6 10.9 1.0 O B:HOH1099 4.6 21.6 1.0 CG B:GLU325 4.9 2.0 1.0 OG B:SER297 4.9 10.8 1.0 CB B:ALA299 4.9 6.4 1.0

J.Stahlberg, C.Divne, A.Koivula, K.Piens, M.Claeyssens, T.T.Teeri, T.A.Jones. Activity Studies and Crystal Structures of Catalytically Deficient Mutants of Cellobiohydrolase I From Trichoderma Reesei. J.Mol.Biol. V. 264 337 1996.
ISSN: ISSN 0022-2836
PubMed: 8951380
DOI: 10.1006/JMBI.1996.0644