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Calcium in PDB 1qi2: Endoglucanase CEL5A From Bacillus Agaradhaerens in the Tetragonal Crystal Form in Complex with 2',4'-Dinitrophenyl 2-Deoxy-2-Fluoro-B- D-Cellotrioside

Enzymatic activity of Endoglucanase CEL5A From Bacillus Agaradhaerens in the Tetragonal Crystal Form in Complex with 2',4'-Dinitrophenyl 2-Deoxy-2-Fluoro-B- D-Cellotrioside

All present enzymatic activity of Endoglucanase CEL5A From Bacillus Agaradhaerens in the Tetragonal Crystal Form in Complex with 2',4'-Dinitrophenyl 2-Deoxy-2-Fluoro-B- D-Cellotrioside:
3.2.1.4;

Protein crystallography data

The structure of Endoglucanase CEL5A From Bacillus Agaradhaerens in the Tetragonal Crystal Form in Complex with 2',4'-Dinitrophenyl 2-Deoxy-2-Fluoro-B- D-Cellotrioside, PDB code: 1qi2 was solved by A.Varrot, M.Schulein, G.J.Davies, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 1.75
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 74.540, 74.540, 135.930, 90.00, 90.00, 90.00
R / Rfree (%) 17.7 / 21

Other elements in 1qi2:

The structure of Endoglucanase CEL5A From Bacillus Agaradhaerens in the Tetragonal Crystal Form in Complex with 2',4'-Dinitrophenyl 2-Deoxy-2-Fluoro-B- D-Cellotrioside also contains other interesting chemical elements:

Fluorine (F) 1 atom

Calcium Binding Sites:

The binding sites of Calcium atom in the Endoglucanase CEL5A From Bacillus Agaradhaerens in the Tetragonal Crystal Form in Complex with 2',4'-Dinitrophenyl 2-Deoxy-2-Fluoro-B- D-Cellotrioside (pdb code 1qi2). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 5 binding sites of Calcium where determined in the Endoglucanase CEL5A From Bacillus Agaradhaerens in the Tetragonal Crystal Form in Complex with 2',4'-Dinitrophenyl 2-Deoxy-2-Fluoro-B- D-Cellotrioside, PDB code: 1qi2:
Jump to Calcium binding site number: 1; 2; 3; 4; 5;

Calcium binding site 1 out of 5 in 1qi2

Go back to Calcium Binding Sites List in 1qi2
Calcium binding site 1 out of 5 in the Endoglucanase CEL5A From Bacillus Agaradhaerens in the Tetragonal Crystal Form in Complex with 2',4'-Dinitrophenyl 2-Deoxy-2-Fluoro-B- D-Cellotrioside


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 2',4'-Dinitrophenyl 2-Deoxy-2-Fluoro-B- D-Cellotrioside within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca400

b:37.5
occ:1.00
 O A:HOH622 2.3 25.9 1.0
O A:HOH791 2.3 41.2 1.0
O A:HOH813 2.5 45.0 1.0
O A:HOH703 2.5 32.4 1.0
O A:HOH738 2.5 35.4 1.0
O A:HOH787 2.6 41.3 1.0
O A:HOH799 4.3 42.9 1.0
OE2 A:GLU47 4.3 32.9 1.0
O A:HOH851 4.6 46.9 1.0
OE1 A:GLU47 4.6 28.4 1.0
O A:HOH542 4.7 19.7 1.0
CD A:GLU47 4.9 29.8 1.0

Calcium binding site 2 out of 5 in 1qi2

Go back to Calcium Binding Sites List in 1qi2
Calcium binding site 2 out of 5 in the Endoglucanase CEL5A From Bacillus Agaradhaerens in the Tetragonal Crystal Form in Complex with 2',4'-Dinitrophenyl 2-Deoxy-2-Fluoro-B- D-Cellotrioside


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 2',4'-Dinitrophenyl 2-Deoxy-2-Fluoro-B- D-Cellotrioside within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca401

b:28.4
occ:1.00
 OE1 A:GLU157 2.2 22.0 1.0
O A:HOH708 2.3 33.3 1.0
O A:HOH758 2.3 36.7 1.0
O A:HOH716 2.5 33.7 1.0
O A:HOH638 2.5 27.6 1.0
O A:HOH741 3.0 35.1 1.0
CD A:GLU157 3.4 18.8 1.0
OE2 A:GLU157 4.2 22.9 1.0
NZ A:LYS112 4.3 18.9 1.0
CG A:GLU157 4.3 23.2 1.0
O A:HOH547 4.3 19.6 1.0
O A:HOH848 4.5 52.6 1.0
CE A:LYS112 4.7 17.9 1.0
O A:HOH841 4.7 51.5 1.0
O A:HOH539 5.0 19.4 1.0

Calcium binding site 3 out of 5 in 1qi2

Go back to Calcium Binding Sites List in 1qi2
Calcium binding site 3 out of 5 in the Endoglucanase CEL5A From Bacillus Agaradhaerens in the Tetragonal Crystal Form in Complex with 2',4'-Dinitrophenyl 2-Deoxy-2-Fluoro-B- D-Cellotrioside


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 2',4'-Dinitrophenyl 2-Deoxy-2-Fluoro-B- D-Cellotrioside within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca402

b:24.0
occ:1.00
 O A:GLY127 2.2 22.5 1.0
OD1 A:ASP166 2.3 18.4 1.0
OD1 A:ASN169 2.3 27.0 1.0
O A:HOH606 2.4 24.5 1.0
O A:HOH654 2.4 28.9 1.0
OD1 A:ASN168 2.4 21.1 1.0
CG A:ASP166 3.2 18.1 1.0
CG A:ASN169 3.4 22.1 1.0
C A:GLY127 3.5 21.2 1.0
CG A:ASN168 3.6 20.5 1.0
OD2 A:ASP166 3.6 16.5 1.0
N A:ASN169 4.1 17.5 1.0
ND2 A:ASN169 4.1 25.8 1.0
ND2 A:ASN168 4.1 23.7 1.0
CB A:ASP166 4.3 18.2 1.0
CB A:ASN169 4.3 18.4 1.0
CA A:ASP128 4.3 22.9 1.0
N A:ASP128 4.4 20.7 1.0
OE1 A:GLN11 4.4 21.4 1.0
CA A:GLY127 4.4 19.9 1.0
O A:HOH801 4.4 43.5 1.0
N A:ASN168 4.5 18.7 1.0
CA A:ASP166 4.5 18.9 1.0
NE2 A:GLN11 4.5 22.6 1.0
C A:ASP128 4.6 22.8 1.0
O A:HOH776 4.7 39.4 1.0
CA A:ASN169 4.7 15.5 1.0
O A:TYR129 4.7 20.2 1.0
C A:ASP166 4.8 20.6 1.0
C A:ASN168 4.8 17.7 1.0
CD A:GLN11 4.8 19.5 1.0
CB A:ASN168 4.8 19.4 1.0
CA A:ASN168 4.9 19.5 1.0
CD A:PRO167 4.9 23.4 1.0
N A:TYR129 4.9 19.6 1.0
N A:PRO167 4.9 21.7 1.0

Calcium binding site 4 out of 5 in 1qi2

Go back to Calcium Binding Sites List in 1qi2
Calcium binding site 4 out of 5 in the Endoglucanase CEL5A From Bacillus Agaradhaerens in the Tetragonal Crystal Form in Complex with 2',4'-Dinitrophenyl 2-Deoxy-2-Fluoro-B- D-Cellotrioside


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 2',4'-Dinitrophenyl 2-Deoxy-2-Fluoro-B- D-Cellotrioside within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca403

b:29.8
occ:1.00
 OE2 A:GLU124 2.2 17.3 1.0
O A:HOH659 2.2 34.2 1.0
OD2 A:ASP120 2.4 23.3 1.0
OD1 A:ASP120 2.5 19.2 1.0
CG A:ASP120 2.8 18.0 1.0
CD A:GLU124 3.4 18.2 1.0
O A:HOH780 3.8 40.6 1.0
CG A:GLU124 4.2 19.7 1.0
O A:HOH576 4.2 22.2 0.3
O A:HOH592 4.3 23.9 1.0
CB A:ASP120 4.3 16.8 1.0
OE1 A:GLU124 4.4 23.3 1.0
OD1 A:ASN165 4.6 27.0 1.0
ND2 A:ASN165 4.7 22.5 1.0
ND2 A:ASN164 4.9 29.8 1.0

Calcium binding site 5 out of 5 in 1qi2

Go back to Calcium Binding Sites List in 1qi2
Calcium binding site 5 out of 5 in the Endoglucanase CEL5A From Bacillus Agaradhaerens in the Tetragonal Crystal Form in Complex with 2',4'-Dinitrophenyl 2-Deoxy-2-Fluoro-B- D-Cellotrioside


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of Endoglucanase CEL5A From Bacillus Agaradhaerens in the Tetragonal Crystal Form in Complex with 2',4'-Dinitrophenyl 2-Deoxy-2-Fluoro-B- D-Cellotrioside within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca404

b:37.3
occ:1.00
 O A:HOH507 2.2 13.2 0.5
O A:HOH637 2.5 27.0 1.0
O A:HOH768 2.5 37.2 1.0
OD1 A:ASN256 2.7 25.7 1.0
O A:HOH634 3.4 27.4 1.0
CG A:ASN256 3.7 23.4 1.0
ND2 A:ASN256 4.3 18.4 1.0
OE1 A:GLN28 4.4 18.6 1.0
O A:HOH552 4.7 22.0 0.5
CB A:ASN256 4.8 18.6 1.0
OE1 A:GLN26 4.9 21.6 1.0

Reference:

A.Varrot, M.Schulein, G.J.Davies. Insights Into Ligand-Induced Conformational Change in CEL5A From Bacillus Agaradhaerens Revealed By A Catalytically Active Crystal Form. J.Mol.Biol. V. 297 819 2000.
ISSN: ISSN 0022-2836
PubMed: 10731432
DOI: 10.1006/JMBI.2000.3567
Page generated: Tue Jul 8 01:19:50 2025

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