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Calcium in PDB 1e5j: Endoglucanase CEL5A From Bacillus Agaradhaerens in the Tetragonal Crystal Form in Complex with Methyl-4II-S-Alpha-Cellobiosyl-4II-Thio Beta-Cellobioside

Enzymatic activity of Endoglucanase CEL5A From Bacillus Agaradhaerens in the Tetragonal Crystal Form in Complex with Methyl-4II-S-Alpha-Cellobiosyl-4II-Thio Beta-Cellobioside

All present enzymatic activity of Endoglucanase CEL5A From Bacillus Agaradhaerens in the Tetragonal Crystal Form in Complex with Methyl-4II-S-Alpha-Cellobiosyl-4II-Thio Beta-Cellobioside:
3.2.1.4;

Protein crystallography data

The structure of Endoglucanase CEL5A From Bacillus Agaradhaerens in the Tetragonal Crystal Form in Complex with Methyl-4II-S-Alpha-Cellobiosyl-4II-Thio Beta-Cellobioside, PDB code: 1e5j was solved by S.Fort, A.Varrot, M.Schulein, S.Cottaz, H.Driguez, G.J.Davies, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 15.0 / 1.85
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 74.520, 74.520, 136.193, 90.00, 90.00, 90.00
R / Rfree (%) 17.7 / 22.2

Calcium Binding Sites:

The binding sites of Calcium atom in the Endoglucanase CEL5A From Bacillus Agaradhaerens in the Tetragonal Crystal Form in Complex with Methyl-4II-S-Alpha-Cellobiosyl-4II-Thio Beta-Cellobioside (pdb code 1e5j). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Endoglucanase CEL5A From Bacillus Agaradhaerens in the Tetragonal Crystal Form in Complex with Methyl-4II-S-Alpha-Cellobiosyl-4II-Thio Beta-Cellobioside, PDB code: 1e5j:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in 1e5j

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Calcium binding site 1 out of 4 in the Endoglucanase CEL5A From Bacillus Agaradhaerens in the Tetragonal Crystal Form in Complex with Methyl-4II-S-Alpha-Cellobiosyl-4II-Thio Beta-Cellobioside


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Endoglucanase CEL5A From Bacillus Agaradhaerens in the Tetragonal Crystal Form in Complex with Methyl-4II-S-Alpha-Cellobiosyl-4II-Thio Beta-Cellobioside within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca401

b:36.2
occ:1.00
 OE1 A:GLU157 2.2 26.9 1.0
O A:HOH2194 2.3 29.0 1.0
O A:HOH2196 2.3 39.6 1.0
CD A:GLU157 3.4 23.1 1.0
OE2 A:GLU157 4.1 28.4 1.0
O A:HOH2055 4.3 44.2 1.0
NZ A:LYS112 4.3 19.8 1.0
O A:HOH2189 4.3 25.7 1.0
CG A:GLU157 4.4 30.0 1.0
O A:HOH2148 4.6 26.2 1.0
CE A:LYS112 4.6 23.3 1.0
O A:HOH2146 5.0 23.9 1.0
CB A:GLU157 5.0 24.3 1.0

Calcium binding site 2 out of 4 in 1e5j

Go back to Calcium Binding Sites List in 1e5j
Calcium binding site 2 out of 4 in the Endoglucanase CEL5A From Bacillus Agaradhaerens in the Tetragonal Crystal Form in Complex with Methyl-4II-S-Alpha-Cellobiosyl-4II-Thio Beta-Cellobioside


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Endoglucanase CEL5A From Bacillus Agaradhaerens in the Tetragonal Crystal Form in Complex with Methyl-4II-S-Alpha-Cellobiosyl-4II-Thio Beta-Cellobioside within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca402

b:30.7
occ:1.00
 O A:GLY127 2.1 26.1 1.0
OD1 A:ASN168 2.2 26.2 1.0
O A:HOH2202 2.4 29.3 1.0
OD1 A:ASP166 2.4 21.5 1.0
O A:HOH2012 2.5 24.8 1.0
CG A:ASP166 3.2 24.8 1.0
ND2 A:ASN169 3.3 29.0 1.0
C A:GLY127 3.4 26.4 1.0
CG A:ASN168 3.4 21.7 1.0
CG A:ASN169 3.5 28.0 1.0
OD2 A:ASP166 3.6 20.4 1.0
OD1 A:ASN169 3.8 36.6 1.0
ND2 A:ASN168 4.0 27.7 1.0
N A:ASN169 4.1 22.3 1.0
N A:ASP128 4.3 25.0 1.0
CB A:ASP166 4.3 27.0 1.0
CA A:ASP128 4.3 30.6 1.0
CB A:ASN169 4.3 24.1 1.0
O A:HOH2163 4.3 39.6 1.0
CA A:GLY127 4.3 24.7 1.0
OE1 A:GLN11 4.4 24.5 1.0
N A:ASN168 4.4 23.6 1.0
CA A:ASP166 4.5 21.4 1.0
C A:ASP128 4.5 28.1 1.0
NE2 A:GLN11 4.7 25.6 1.0
CB A:ASN168 4.7 20.9 1.0
CD A:PRO167 4.7 27.9 1.0
O A:HOH2082 4.7 42.1 1.0
C A:ASP166 4.7 23.0 1.0
CA A:ASN169 4.7 22.3 1.0
C A:ASN168 4.8 20.2 1.0
O A:TYR129 4.8 24.0 1.0
N A:PRO167 4.8 25.0 1.0
CA A:ASN168 4.8 21.9 1.0
N A:TYR129 4.9 24.8 1.0
CD A:GLN11 4.9 22.9 1.0
O A:ASP128 5.0 28.0 1.0

Calcium binding site 3 out of 4 in 1e5j

Go back to Calcium Binding Sites List in 1e5j
Calcium binding site 3 out of 4 in the Endoglucanase CEL5A From Bacillus Agaradhaerens in the Tetragonal Crystal Form in Complex with Methyl-4II-S-Alpha-Cellobiosyl-4II-Thio Beta-Cellobioside


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Endoglucanase CEL5A From Bacillus Agaradhaerens in the Tetragonal Crystal Form in Complex with Methyl-4II-S-Alpha-Cellobiosyl-4II-Thio Beta-Cellobioside within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca403

b:29.7
occ:1.00
 O A:HOH2160 1.9 33.4 1.0
OE2 A:GLU124 2.3 24.7 1.0
OD2 A:ASP120 2.4 29.9 1.0
OD1 A:ASP120 2.6 21.5 1.0
CG A:ASP120 2.8 21.6 1.0
CD A:GLU124 3.4 26.5 1.0
O A:HOH2157 3.9 41.1 1.0
CG A:GLU124 4.1 24.9 1.0
CB A:ASP120 4.3 21.4 1.0
OE1 A:GLU124 4.4 29.4 1.0
O A:HOH2198 4.5 23.1 1.0
OD1 A:ASN165 4.6 22.5 1.0
ND2 A:ASN165 4.7 23.3 1.0

Calcium binding site 4 out of 4 in 1e5j

Go back to Calcium Binding Sites List in 1e5j
Calcium binding site 4 out of 4 in the Endoglucanase CEL5A From Bacillus Agaradhaerens in the Tetragonal Crystal Form in Complex with Methyl-4II-S-Alpha-Cellobiosyl-4II-Thio Beta-Cellobioside


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Endoglucanase CEL5A From Bacillus Agaradhaerens in the Tetragonal Crystal Form in Complex with Methyl-4II-S-Alpha-Cellobiosyl-4II-Thio Beta-Cellobioside within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca404

b:34.4
occ:1.00
 OD2 A:ASP75 2.1 31.0 1.0
O A:HOH2100 2.4 38.6 1.0
O A:HOH2103 2.7 39.5 1.0
O A:HOH2089 2.9 45.8 1.0
CG A:ASP75 3.3 24.8 1.0
CB A:ASP75 3.9 27.4 1.0
OD1 A:ASP75 4.3 27.3 1.0
O A:HOH2091 4.4 26.7 1.0
OG A:SER77 4.6 31.7 1.0
O A:GLY70 4.9 26.5 1.0

Reference:

S.Fort, A.Varrot, M.Schulein, S.Cottaz, H.Driguez, G.J.Davies. Mixed-Linkage Cellooligosaccharides: A New Class of Glycoside Hydrolase Inhibitors Chembiochem V. 2 319 2001.
ISSN: ISSN 1439-4227
PubMed: 11828460
DOI: 10.1002/1439-7633(20010504)2:5<319::AID-CBIC319>3.3.CO;2-H
Page generated: Thu Jul 11 07:45:16 2024

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