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Fluorine in PDB 3vzm: Crystal Structure of the Bacillus Circulans Endo-Beta-(1,4)-Xylanase (Bcx) E172H Mutant with GLU78 Covalently Bonded to 2-Deoxy-2-Fluoro- Xylobiose

Enzymatic activity of Crystal Structure of the Bacillus Circulans Endo-Beta-(1,4)-Xylanase (Bcx) E172H Mutant with GLU78 Covalently Bonded to 2-Deoxy-2-Fluoro- Xylobiose

All present enzymatic activity of Crystal Structure of the Bacillus Circulans Endo-Beta-(1,4)-Xylanase (Bcx) E172H Mutant with GLU78 Covalently Bonded to 2-Deoxy-2-Fluoro- Xylobiose:
3.2.1.8;

Protein crystallography data

The structure of Crystal Structure of the Bacillus Circulans Endo-Beta-(1,4)-Xylanase (Bcx) E172H Mutant with GLU78 Covalently Bonded to 2-Deoxy-2-Fluoro- Xylobiose, PDB code: 3vzm was solved by M.L.Ludwiczek, I.D'angelo, G.N.Yalloway, M.Okon, J.E.Nielsen, N.C.Strynadka, S.G.Withers, L.P.Mcintosh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 22.43 / 1.86
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 43.451, 52.387, 77.768, 90.00, 90.00, 90.00
R / Rfree (%) 17.2 / 25.4

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of the Bacillus Circulans Endo-Beta-(1,4)-Xylanase (Bcx) E172H Mutant with GLU78 Covalently Bonded to 2-Deoxy-2-Fluoro- Xylobiose (pdb code 3vzm). 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 Crystal Structure of the Bacillus Circulans Endo-Beta-(1,4)-Xylanase (Bcx) E172H Mutant with GLU78 Covalently Bonded to 2-Deoxy-2-Fluoro- Xylobiose, PDB code: 3vzm:

Fluorine binding site 1 out of 1 in 3vzm

Go back to Fluorine Binding Sites List in 3vzm
Fluorine binding site 1 out of 1 in the Crystal Structure of the Bacillus Circulans Endo-Beta-(1,4)-Xylanase (Bcx) E172H Mutant with GLU78 Covalently Bonded to 2-Deoxy-2-Fluoro- Xylobiose


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of the Bacillus Circulans Endo-Beta-(1,4)-Xylanase (Bcx) E172H Mutant with GLU78 Covalently Bonded to 2-Deoxy-2-Fluoro- Xylobiose within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:22.5
occ:0.50
 F2 A:DFX201 0.0 22.5 0.5
C2 A:DFX201 1.4 28.9 0.5
C3 A:DFX201 2.4 28.8 0.5
C1 A:DFX201 2.5 28.0 0.5
O3 A:DFX201 2.8 26.4 0.5
NH1 A:ARG112 2.8 38.1 1.0
OE1 A:GLU78 2.9 20.1 1.0
O A:HOH430 3.1 39.1 1.0
OE2 A:GLU78 3.2 19.2 1.0
CD A:GLU78 3.4 18.2 1.0
CZ A:PHE125 3.4 18.1 1.0
O5 A:DFX201 3.5 26.4 0.5
NE2 A:GLN127 3.5 15.8 1.0
C4 A:DFX201 3.7 33.1 0.5
CE2 A:PHE125 3.8 19.0 1.0
CG A:ARG112 3.8 29.2 1.0
C5 A:DFX201 3.8 30.6 0.5
CZ A:ARG112 4.0 41.0 1.0
CD A:ARG112 4.2 32.0 1.0
OH A:TYR80 4.3 21.7 1.0
O A:HOH398 4.4 30.5 1.0
O A:PRO116 4.5 24.5 1.0
NE A:ARG112 4.5 40.5 1.0
CD A:GLN127 4.6 21.7 1.0
O4 A:DFX201 4.6 38.9 0.5
CE1 A:PHE125 4.7 20.0 1.0
CG A:GLU78 4.8 16.4 1.0
CB A:ARG112 4.8 24.6 1.0

Reference:

M.L.Ludwiczek, I.D'angelo, G.N.Yalloway, J.A.Brockerman, M.Okon, J.E.Nielsen, N.C.Strynadka, S.G.Withers, L.P.Mcintosh. Strategies For Modulating the pH-Dependent Activity of A Family 11 Glycoside Hydrolase Biochemistry V. 52 3138 2013.
ISSN: ISSN 0006-2960
PubMed: 23578322
DOI: 10.1021/BI400034M
Page generated: Wed Jul 31 23:25:01 2024

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