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Calcium in PDB 1qi0: Endoglucanase CEL5A From Bacillus Agaradhaerens in the Tetragonal Crystal Form in Complex with Cellobiose

Enzymatic activity of Endoglucanase CEL5A From Bacillus Agaradhaerens in the Tetragonal Crystal Form in Complex with Cellobiose

All present enzymatic activity of Endoglucanase CEL5A From Bacillus Agaradhaerens in the Tetragonal Crystal Form in Complex with Cellobiose:
3.2.1.4;

Protein crystallography data

The structure of Endoglucanase CEL5A From Bacillus Agaradhaerens in the Tetragonal Crystal Form in Complex with Cellobiose, PDB code: 1qi0 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) 15.00 / 2.10
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 74.710, 74.710, 136.475, 90.00, 90.00, 90.00
R / Rfree (%) 17.2 / 21

Calcium Binding Sites:

The binding sites of Calcium atom in the Endoglucanase CEL5A From Bacillus Agaradhaerens in the Tetragonal Crystal Form in Complex with Cellobiose (pdb code 1qi0). 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 Cellobiose, PDB code: 1qi0:
Jump to Calcium binding site number: 1; 2; 3; 4; 5;

Calcium binding site 1 out of 5 in 1qi0

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Calcium binding site 1 out of 5 in the Endoglucanase CEL5A From Bacillus Agaradhaerens in the Tetragonal Crystal Form in Complex with Cellobiose


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 Cellobiose within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca400

b:38.8
occ:1.00
 O A:HOH646 2.5 31.5 1.0
O A:HOH790 2.7 54.9 1.0
O A:HOH631 4.4 30.2 1.0
OE2 A:GLU47 4.7 32.5 1.0
OE1 A:GLU47 4.7 27.5 1.0
O A:HOH526 4.8 16.4 1.0

Calcium binding site 2 out of 5 in 1qi0

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Calcium binding site 2 out of 5 in the Endoglucanase CEL5A From Bacillus Agaradhaerens in the Tetragonal Crystal Form in Complex with Cellobiose


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 Cellobiose within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca401

b:41.1
occ:1.00
 OE1 A:GLU157 2.2 26.5 1.0
O A:HOH749 2.2 47.6 1.0
O A:HOH752 2.3 47.5 1.0
O A:HOH662 2.6 33.7 1.0
CD A:GLU157 3.4 22.4 1.0
OE2 A:GLU157 4.1 23.5 1.0
CG A:GLU157 4.3 24.7 1.0
O A:HOH553 4.3 20.9 1.0
NZ A:LYS112 4.3 19.3 1.0
CE A:LYS112 4.7 19.4 1.0
CB A:GLU157 4.9 19.9 1.0

Calcium binding site 3 out of 5 in 1qi0

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Calcium binding site 3 out of 5 in the Endoglucanase CEL5A From Bacillus Agaradhaerens in the Tetragonal Crystal Form in Complex with Cellobiose


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 Cellobiose within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca402

b:32.3
occ:1.00
 O A:HOH630 2.3 29.9 1.0
O A:GLY127 2.3 24.4 1.0
OD1 A:ASN168 2.3 23.3 1.0
OD1 A:ASP166 2.5 18.2 1.0
O A:HOH571 2.5 22.9 1.0
OD1 A:ASN169 3.2 28.2 1.0
CG A:ASP166 3.2 19.0 1.0
CG A:ASN169 3.5 24.5 1.0
CG A:ASN168 3.5 25.8 1.0
C A:GLY127 3.5 25.1 1.0
OD2 A:ASP166 3.7 19.1 1.0
ND2 A:ASN169 3.7 23.2 1.0
ND2 A:ASN168 4.0 29.3 1.0
N A:ASN169 4.0 18.5 1.0
OE1 A:GLN11 4.3 22.9 1.0
CB A:ASP166 4.3 23.2 1.0
CA A:ASP128 4.3 25.4 1.0
CB A:ASN169 4.3 19.5 1.0
N A:ASP128 4.4 23.7 1.0
N A:ASN168 4.4 21.7 1.0
CA A:GLY127 4.5 22.8 1.0
CA A:ASP166 4.5 21.4 1.0
NE2 A:GLN11 4.6 23.1 1.0
C A:ASP128 4.6 24.5 1.0
CA A:ASN169 4.7 18.6 1.0
CB A:ASN168 4.7 22.1 1.0
C A:ASN168 4.7 20.1 1.0
O A:HOH739 4.8 45.2 1.0
C A:ASP166 4.8 21.9 1.0
CD A:GLN11 4.8 24.1 1.0
CD A:PRO167 4.8 25.5 1.0
CA A:ASN168 4.8 22.0 1.0
O A:TYR129 4.9 19.5 1.0
N A:PRO167 4.9 24.3 1.0

Calcium binding site 4 out of 5 in 1qi0

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Calcium binding site 4 out of 5 in the Endoglucanase CEL5A From Bacillus Agaradhaerens in the Tetragonal Crystal Form in Complex with Cellobiose


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 Cellobiose within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca403

b:31.9
occ:1.00
 O A:HOH558 1.9 21.3 1.0
OE2 A:GLU124 2.1 24.8 1.0
OD2 A:ASP120 2.3 23.5 1.0
OD1 A:ASP120 2.6 14.6 1.0
CG A:ASP120 2.7 16.0 1.0
CD A:GLU124 3.3 27.7 1.0
O A:HOH711 3.6 40.5 1.0
CG A:GLU124 4.1 26.1 1.0
CB A:ASP120 4.2 15.7 1.0
OE1 A:GLU124 4.3 31.2 1.0
O A:HOH551 4.4 20.4 1.0
OD1 A:ASN165 4.7 24.3 1.0
ND2 A:ASN165 4.8 21.7 1.0

Calcium binding site 5 out of 5 in 1qi0

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Calcium binding site 5 out of 5 in the Endoglucanase CEL5A From Bacillus Agaradhaerens in the Tetragonal Crystal Form in Complex with Cellobiose


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 Cellobiose within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca404

b:47.1
occ:1.00
 O A:HOH720 2.2 42.8 1.0
OE2 A:GLU228 2.3 20.0 1.0
OE2 A:GLU139 2.4 15.1 1.0
O A:HOH713 2.6 40.9 1.0
O A:HOH533 2.7 18.0 1.0
O A:HOH676 2.8 34.8 1.0
OE1 A:GLU139 3.0 17.5 1.0
CD A:GLU139 3.0 14.6 1.0
O A:HOH580 3.1 23.5 0.6
O A:HOH602 3.1 27.6 0.4
CD A:GLU228 3.5 18.3 1.0
OE1 A:GLU228 4.2 14.0 1.0
OH A:TYR202 4.4 46.7 1.0
CE2 A:TYR202 4.5 41.6 1.0
CG A:GLU139 4.5 12.5 1.0
CG A:GLU228 4.5 16.8 1.0
O A:HOH621 4.6 29.0 1.0
ND1 A:HIS200 4.6 8.7 1.0
O1' A:CBI501 4.6 36.1 0.5
CZ A:TYR202 4.8 43.0 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: Thu Jul 11 21:46:11 2024

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