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Fluorine in PDB 4c4d: Covalent Glycosyl-Enzyme Intermediate of Hypocrea Jecorina CEL7A E217Q Mutant Trapped Using Dnp-2-Deoxy-2-Fluoro-Cellotrioside

Enzymatic activity of Covalent Glycosyl-Enzyme Intermediate of Hypocrea Jecorina CEL7A E217Q Mutant Trapped Using Dnp-2-Deoxy-2-Fluoro-Cellotrioside

All present enzymatic activity of Covalent Glycosyl-Enzyme Intermediate of Hypocrea Jecorina CEL7A E217Q Mutant Trapped Using Dnp-2-Deoxy-2-Fluoro-Cellotrioside:
3.2.1.91;

Protein crystallography data

The structure of Covalent Glycosyl-Enzyme Intermediate of Hypocrea Jecorina CEL7A E217Q Mutant Trapped Using Dnp-2-Deoxy-2-Fluoro-Cellotrioside, PDB code: 4c4d was solved by M.Haddad-Momeni, L.Mackenzie, M.Sandgren, S.G.Withers, J.Stahlberg, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 66.57 / 1.32
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 82.930, 83.290, 110.760, 90.00, 90.00, 90.00
R / Rfree (%) 16.675 / 18.673

Other elements in 4c4d:

The structure of Covalent Glycosyl-Enzyme Intermediate of Hypocrea Jecorina CEL7A E217Q Mutant Trapped Using Dnp-2-Deoxy-2-Fluoro-Cellotrioside also contains other interesting chemical elements:

Cobalt (Co) 3 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Covalent Glycosyl-Enzyme Intermediate of Hypocrea Jecorina CEL7A E217Q Mutant Trapped Using Dnp-2-Deoxy-2-Fluoro-Cellotrioside (pdb code 4c4d). 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 Covalent Glycosyl-Enzyme Intermediate of Hypocrea Jecorina CEL7A E217Q Mutant Trapped Using Dnp-2-Deoxy-2-Fluoro-Cellotrioside, PDB code: 4c4d:

Fluorine binding site 1 out of 1 in 4c4d

Go back to Fluorine Binding Sites List in 4c4d
Fluorine binding site 1 out of 1 in the Covalent Glycosyl-Enzyme Intermediate of Hypocrea Jecorina CEL7A E217Q Mutant Trapped Using Dnp-2-Deoxy-2-Fluoro-Cellotrioside


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Covalent Glycosyl-Enzyme Intermediate of Hypocrea Jecorina CEL7A E217Q Mutant Trapped Using Dnp-2-Deoxy-2-Fluoro-Cellotrioside within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F454

b:9.1
occ:0.75
 F2 A:G2F454 0.0 9.1 0.8
O A:HOH2332 1.2 3.9 0.2
C2 A:G2F454 1.4 8.8 0.8
C3 A:G2F454 2.3 8.8 0.8
C1 A:G2F454 2.3 8.6 0.8
OE1 A:GLU212 2.5 7.2 0.5
OE1 A:GLU212 2.7 7.2 0.5
O3 A:G2F454 2.8 8.7 0.8
OE2 A:GLU212 2.8 7.4 0.5
CD A:GLU212 3.1 7.1 0.5
OE2 A:GLU212 3.1 7.2 0.5
OG A:SER174 3.1 8.5 0.8
CD A:GLU212 3.2 7.0 0.5
NE2 A:GLN175 3.2 8.5 1.0
CG A:GLN175 3.3 8.3 1.0
O5 A:G2F454 3.6 8.6 0.8
C4 A:G2F454 3.7 8.7 0.8
CD A:GLN175 3.8 8.5 1.0
OD1 A:ASP173 3.8 6.7 1.0
CG A:ASP173 3.8 6.8 1.0
N A:GLN175 4.0 7.9 1.0
O3 A:BGC453 4.0 10.5 1.0
OD2 A:ASP173 4.0 7.3 1.0
N A:SER174 4.1 7.3 1.0
O A:HOH2616 4.1 11.9 1.0
C5 A:G2F454 4.1 8.5 0.8
CB A:ASP173 4.2 6.8 1.0
CB A:SER174 4.3 8.1 0.8
O4 A:BGC453 4.4 9.4 1.0
CB A:GLN175 4.4 8.0 1.0
O A:HOH2617 4.4 11.7 0.2
CA A:SER174 4.5 7.8 0.8
CG A:GLU212 4.5 6.9 0.5
C A:SER174 4.5 7.8 1.0
C4 A:BGC453 4.5 9.9 1.0
CA A:SER174 4.5 7.6 0.2
CB A:SER174 4.6 7.6 0.2
CG A:GLU212 4.6 6.9 0.5
CE1 A:HIS228 4.6 7.6 1.0
O4 A:G2F454 4.6 9.0 0.8
CA A:GLN175 4.7 8.0 1.0
NE2 A:HIS228 4.7 7.7 1.0
OD2 A:ASP214 4.8 8.1 0.5
C3 A:BGC453 4.9 10.0 1.0
C A:ASP173 4.9 7.0 1.0
OE1 A:GLN175 5.0 8.8 1.0

Reference:

B.C.Knott, M.Haddad Momeni, M.F.Crowley, L.F.Mackenzie, A.W.Gotz, M.Sandgren, S.G.Withers, J.Stahlberg, G.T.Beckham. The Mechanism of Cellulose Hydrolysis By A Two-Step, Retaining Cellobiohydrolase Elucidated By Structural and Transition Path Sampling Studies. J.Am.Chem.Soc. V. 136 321 2014.
ISSN: ISSN 0002-7863
PubMed: 24341799
DOI: 10.1021/JA410291U
Page generated: Sun Dec 13 11:59:59 2020

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