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Fluorine 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:

Calcium (Ca) 5 atoms

Fluorine Binding Sites:

The binding sites of Fluorine 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 Fluorine atom.
In total only one binding site of Fluorine was 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:

Fluorine binding site 1 out of 1 in 1qi2

Go back to Fluorine Binding Sites List in 1qi2
Fluorine binding site 1 out of 1 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 Fluorine with other atoms in the F 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:F500

b:15.0
occ:1.00
 F2A A:FCT500 0.0 15.0 1.0
C2A A:FCT500 1.4 15.1 1.0
C1A A:FCT500 2.3 17.4 1.0
C3A A:FCT500 2.4 14.2 1.0
OE2 A:GLU228 2.7 17.4 1.0
O3A A:FCT500 2.8 13.7 1.0
O A:HOH580 2.8 21.9 1.0
ND2 A:ASN138 2.9 10.0 1.0
NE2 A:HIS101 3.2 11.9 1.0
CE1 A:HIS101 3.3 11.4 1.0
CD A:GLU139 3.4 14.5 1.0
OD1 A:ASN138 3.4 12.4 1.0
OE1 A:GLU139 3.5 15.3 1.0
CG A:ASN138 3.6 11.4 1.0
OE2 A:GLU139 3.6 14.3 1.0
O5A A:FCT500 3.6 17.3 1.0
C4A A:FCT500 3.7 15.3 1.0
CD A:GLU228 3.7 18.8 1.0
CG A:GLU139 4.0 12.7 1.0
C5A A:FCT500 4.1 15.8 1.0
OE1 A:GLU228 4.3 20.3 1.0
CD2 A:HIS101 4.4 12.3 1.0
ND1 A:HIS101 4.4 13.2 1.0
CD1 A:LEU103 4.5 14.0 1.0
O A:HOH695 4.5 31.9 1.0
CG A:GLU228 4.6 13.5 1.0
CB A:GLU139 4.7 12.6 1.0
O4A A:FCT500 4.8 13.7 1.0
ND1 A:HIS200 4.8 10.8 1.0
CD2 A:LEU103 4.9 15.8 1.0
CZ3 A:TRP262 4.9 13.1 1.0
CH2 A:TRP262 5.0 13.6 1.0
CE1 A:HIS200 5.0 13.1 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: Sun Dec 13 11:32:14 2020

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