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Fluorine in PDB 1h2j: Endoglucanase CEL5A in Complex with Unhydrolysed and Covalently Linked 2,4-Dinitrophenyl-2-Deoxy-2-Fluoro-Cellobioside at 1.15 A Resolution

Enzymatic activity of Endoglucanase CEL5A in Complex with Unhydrolysed and Covalently Linked 2,4-Dinitrophenyl-2-Deoxy-2-Fluoro-Cellobioside at 1.15 A Resolution

All present enzymatic activity of Endoglucanase CEL5A in Complex with Unhydrolysed and Covalently Linked 2,4-Dinitrophenyl-2-Deoxy-2-Fluoro-Cellobioside at 1.15 A Resolution:
3.2.1.4;

Protein crystallography data

The structure of Endoglucanase CEL5A in Complex with Unhydrolysed and Covalently Linked 2,4-Dinitrophenyl-2-Deoxy-2-Fluoro-Cellobioside at 1.15 A Resolution, PDB code: 1h2j was solved by A.Varrot, G.J.Davies, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.00 / 1.15
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 54.355, 69.572, 77.091, 90.00, 90.00, 90.00
R / Rfree (%) 11.7 / 13.6

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Endoglucanase CEL5A in Complex with Unhydrolysed and Covalently Linked 2,4-Dinitrophenyl-2-Deoxy-2-Fluoro-Cellobioside at 1.15 A Resolution (pdb code 1h2j). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Endoglucanase CEL5A in Complex with Unhydrolysed and Covalently Linked 2,4-Dinitrophenyl-2-Deoxy-2-Fluoro-Cellobioside at 1.15 A Resolution, PDB code: 1h2j:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 1h2j

Go back to Fluorine Binding Sites List in 1h2j
Fluorine binding site 1 out of 2 in the Endoglucanase CEL5A in Complex with Unhydrolysed and Covalently Linked 2,4-Dinitrophenyl-2-Deoxy-2-Fluoro-Cellobioside at 1.15 A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Endoglucanase CEL5A in Complex with Unhydrolysed and Covalently Linked 2,4-Dinitrophenyl-2-Deoxy-2-Fluoro-Cellobioside at 1.15 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1304

b:10.2
occ:0.65
 F2A A:DCB1304 0.0 10.2 0.7
F2A A:DCB1304 0.6 8.8 0.3
C2A A:DCB1304 1.2 8.4 0.3
C2A A:DCB1304 1.4 12.2 0.7
C1A A:DCB1304 2.2 7.1 0.3
C3A A:DCB1304 2.4 10.6 0.7
C1A A:DCB1304 2.4 13.0 0.7
C3A A:DCB1304 2.4 8.8 0.3
OE2 A:GLU228 2.7 12.1 0.7
OE1 A:GLU228 2.7 9.3 0.2
O3A A:DCB1304 2.8 8.4 0.3
OE2 A:GLU228 2.9 7.4 0.2
ND2 A:ASN138 2.9 8.5 1.0
O3A A:DCB1304 2.9 9.3 0.7
OE2 A:GLU228 3.0 6.9 0.1
OE1 A:GLU139 3.1 12.5 1.0
OE1 A:GLU228 3.2 9.7 0.7
CD A:GLU228 3.2 7.8 0.2
O5A A:DCB1304 3.3 11.4 0.7
CD A:GLU139 3.3 10.8 1.0
CD A:GLU228 3.3 9.8 0.7
O5A A:DCB1304 3.4 9.9 0.3
NE2 A:HIS101 3.4 8.2 1.0
OE2 A:GLU139 3.5 11.6 1.0
O1A A:DCB1304 3.5 15.2 0.7
CE1 A:HIS101 3.5 8.0 1.0
C4A A:DCB1304 3.6 10.8 0.3
C4A A:DCB1304 3.6 10.8 0.7
OD1 A:ASN138 3.7 7.7 1.0
CG A:ASN138 3.7 7.2 1.0
CD A:GLU228 3.8 6.0 0.1
C5A A:DCB1304 3.9 11.0 0.7
CG A:GLU139 4.0 8.9 1.0
C5A A:DCB1304 4.0 11.1 0.3
CD1 A:LEU103 4.2 12.6 1.0
OE1 A:GLU228 4.3 5.1 0.1
OH A:TYR202 4.4 13.7 0.7
O A:HOH2368 4.5 12.5 0.3
CD2 A:HIS101 4.5 7.6 1.0
CB A:GLU139 4.5 9.0 1.0
C1 A:DCB1304 4.5 14.4 0.7
ND1 A:HIS101 4.6 7.7 1.0
CG A:GLU228 4.7 7.6 0.2
O4A A:DCB1304 4.7 11.0 0.7
CD2 A:LEU103 4.7 11.8 1.0
O4A A:DCB1304 4.8 11.7 0.3
CG A:GLU228 4.8 7.1 0.1
CG A:GLU228 4.8 9.1 0.7
C2 A:DCB1304 4.9 14.8 0.7
CG A:LEU103 4.9 10.6 1.0
OH A:TYR202 5.0 13.5 0.3

Fluorine binding site 2 out of 2 in 1h2j

Go back to Fluorine Binding Sites List in 1h2j
Fluorine binding site 2 out of 2 in the Endoglucanase CEL5A in Complex with Unhydrolysed and Covalently Linked 2,4-Dinitrophenyl-2-Deoxy-2-Fluoro-Cellobioside at 1.15 A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Endoglucanase CEL5A in Complex with Unhydrolysed and Covalently Linked 2,4-Dinitrophenyl-2-Deoxy-2-Fluoro-Cellobioside at 1.15 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1304

b:8.8
occ:0.35
 F2A A:DCB1304 0.0 8.8 0.3
F2A A:DCB1304 0.6 10.2 0.7
C2A A:DCB1304 1.4 8.4 0.3
C2A A:DCB1304 1.8 12.2 0.7
C3A A:DCB1304 2.3 10.6 0.7
C3A A:DCB1304 2.3 8.8 0.3
C1A A:DCB1304 2.4 7.1 0.3
OE2 A:GLU228 2.6 12.1 0.7
OE1 A:GLU228 2.6 9.3 0.2
OE1 A:GLU228 2.7 9.7 0.7
OE2 A:GLU228 2.7 7.4 0.2
O3A A:DCB1304 2.7 8.4 0.3
O3A A:DCB1304 2.8 9.3 0.7
OE2 A:GLU228 2.8 6.9 0.1
C1A A:DCB1304 2.9 13.0 0.7
ND2 A:ASN138 2.9 8.5 1.0
CE1 A:HIS101 3.0 8.0 1.0
CD A:GLU228 3.0 9.8 0.7
NE2 A:HIS101 3.0 8.2 1.0
CD A:GLU228 3.0 7.8 0.2
OD1 A:ASN138 3.5 7.7 1.0
O5A A:DCB1304 3.5 11.4 0.7
O5A A:DCB1304 3.6 9.9 0.3
CG A:ASN138 3.6 7.2 1.0
C4A A:DCB1304 3.7 10.8 0.3
C4A A:DCB1304 3.7 10.8 0.7
CD A:GLU228 3.7 6.0 0.1
CD A:GLU139 3.7 10.8 1.0
OE1 A:GLU139 3.7 12.5 1.0
OE2 A:GLU139 3.9 11.6 1.0
O1A A:DCB1304 4.0 15.2 0.7
C5A A:DCB1304 4.0 11.0 0.7
C5A A:DCB1304 4.1 11.1 0.3
ND1 A:HIS101 4.1 7.7 1.0
CD2 A:HIS101 4.2 7.6 1.0
CG A:GLU139 4.3 8.9 1.0
OE1 A:GLU228 4.3 5.1 0.1
CG A:GLU228 4.4 7.6 0.2
CG A:GLU228 4.5 9.1 0.7
CG A:GLU228 4.5 7.1 0.1
OH A:TYR202 4.6 13.7 0.7
CZ3 A:TRP262 4.7 8.5 1.0
O4A A:DCB1304 4.7 11.0 0.7
CD1 A:LEU103 4.7 12.6 1.0
O4A A:DCB1304 4.7 11.7 0.3
CH2 A:TRP262 4.7 9.1 1.0
CG A:HIS101 4.8 7.7 1.0
CE3 A:TRP262 4.9 7.7 1.0
OH A:TYR202 4.9 13.5 0.3
CB A:GLU139 5.0 9.0 1.0

Reference:

A.Varrot, G.J.Davies. Direct Experimental Observation of the Hydrogen-Bonding Network of A Glycosidase Along Its Reaction Coordinate Revealed By Atomic Resolution Analyses of Endoglucanase CEL5A Acta Crystallogr.,Sect.D V. 59 447 2003.
ISSN: ISSN 0907-4449
PubMed: 12595701
DOI: 10.1107/S0907444902023405
Page generated: Sun Dec 13 11:29:58 2020

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