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Fluorine in PDB 6a3h: 2-Deoxy-2-Fluro-B-D-Cellotriosyl/Enzyme Intermediate Complex of the Endoglucanase CEL5A From Bacillus Agaradhearans at 1.6 Angstrom Resolution

Enzymatic activity of 2-Deoxy-2-Fluro-B-D-Cellotriosyl/Enzyme Intermediate Complex of the Endoglucanase CEL5A From Bacillus Agaradhearans at 1.6 Angstrom Resolution

All present enzymatic activity of 2-Deoxy-2-Fluro-B-D-Cellotriosyl/Enzyme Intermediate Complex of the Endoglucanase CEL5A From Bacillus Agaradhearans at 1.6 Angstrom Resolution:
3.2.1.4;

Protein crystallography data

The structure of 2-Deoxy-2-Fluro-B-D-Cellotriosyl/Enzyme Intermediate Complex of the Endoglucanase CEL5A From Bacillus Agaradhearans at 1.6 Angstrom Resolution, PDB code: 6a3h was solved by G.J.Davies, A.Varrot, M.Dauter, A.M.Brzozowski, M.Schulein, L.Mackenzie, S.G.Withers, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 15.00 / 1.68
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 55.280, 69.700, 76.940, 90.00, 90.00, 90.00
R / Rfree (%) 15 / 18.5

Fluorine Binding Sites:

The binding sites of Fluorine atom in the 2-Deoxy-2-Fluro-B-D-Cellotriosyl/Enzyme Intermediate Complex of the Endoglucanase CEL5A From Bacillus Agaradhearans at 1.6 Angstrom Resolution (pdb code 6a3h). 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 2-Deoxy-2-Fluro-B-D-Cellotriosyl/Enzyme Intermediate Complex of the Endoglucanase CEL5A From Bacillus Agaradhearans at 1.6 Angstrom Resolution, PDB code: 6a3h:

Fluorine binding site 1 out of 1 in 6a3h

Go back to Fluorine Binding Sites List in 6a3h
Fluorine binding site 1 out of 1 in the 2-Deoxy-2-Fluro-B-D-Cellotriosyl/Enzyme Intermediate Complex of the Endoglucanase CEL5A From Bacillus Agaradhearans at 1.6 Angstrom Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of 2-Deoxy-2-Fluro-B-D-Cellotriosyl/Enzyme Intermediate Complex of the Endoglucanase CEL5A From Bacillus Agaradhearans at 1.6 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F500

b:10.7
occ:1.00
 F2A A:FCT500 0.0 10.7 1.0
C2A A:FCT500 1.4 10.0 1.0
C1A A:FCT500 2.3 10.7 1.0
C3A A:FCT500 2.4 9.0 1.0
O A:HOH765 2.6 26.4 1.0
OE2 A:GLU228 2.7 8.8 1.0
O3A A:FCT500 2.8 8.6 1.0
ND2 A:ASN138 2.9 6.9 1.0
NE2 A:HIS101 3.1 7.8 1.0
CE1 A:HIS101 3.2 7.5 1.0
OD1 A:ASN138 3.4 8.4 1.0
OE1 A:GLU139 3.5 11.0 1.0
CD A:GLU139 3.5 10.3 1.0
CG A:ASN138 3.6 7.9 1.0
O5A A:FCT500 3.6 11.7 1.0
CD A:GLU228 3.7 12.2 1.0
C4A A:FCT500 3.7 9.8 1.0
OE2 A:GLU139 3.7 10.7 1.0
CG A:GLU139 4.1 8.7 1.0
C5A A:FCT500 4.1 10.9 1.0
OE1 A:GLU228 4.2 12.1 1.0
ND1 A:HIS101 4.3 7.2 1.0
CD2 A:HIS101 4.3 7.5 1.0
CD1 A:LEU103 4.5 12.1 1.0
CG A:GLU228 4.6 9.2 1.0
O A:HOH745 4.7 22.9 1.0
O4A A:FCT500 4.7 9.8 1.0
CB A:GLU139 4.8 9.0 1.0
CZ3 A:TRP262 4.8 9.1 1.0
CH2 A:TRP262 4.9 8.8 1.0
ND1 A:HIS200 4.9 8.2 1.0
CG A:HIS101 4.9 7.0 1.0
CE1 A:HIS200 4.9 7.9 1.0

Reference:

G.J.Davies, L.Mackenzie, A.Varrot, M.Dauter, A.M.Brzozowski, M.Schulein, S.G.Withers. Snapshots Along An Enzymatic Reaction Coordinate: Analysis of A Retaining Beta-Glycoside Hydrolase. Biochemistry V. 37 11707 1998.
ISSN: ISSN 0006-2960
PubMed: 9718293
DOI: 10.1021/BI981315I
Page generated: Tue Jul 15 09:40:50 2025

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