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Fluorine in PDB 4yil: OYE1 W116A Complexed with (Z)-Methyl 3-Cyano-3-(4-Fluorophenyl) Acrylate in A Non Productive Binding Mode

Enzymatic activity of OYE1 W116A Complexed with (Z)-Methyl 3-Cyano-3-(4-Fluorophenyl) Acrylate in A Non Productive Binding Mode

All present enzymatic activity of OYE1 W116A Complexed with (Z)-Methyl 3-Cyano-3-(4-Fluorophenyl) Acrylate in A Non Productive Binding Mode:
1.6.99.1;

Protein crystallography data

The structure of OYE1 W116A Complexed with (Z)-Methyl 3-Cyano-3-(4-Fluorophenyl) Acrylate in A Non Productive Binding Mode, PDB code: 4yil was solved by S.Santangelo, E.Brenna, J.D.Stewart, R.W.Powell Iii, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 32.52 / 1.46
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 141.395, 141.395, 42.820, 90.00, 90.00, 90.00
R / Rfree (%) 16.5 / 18.9

Other elements in 4yil:

The structure of OYE1 W116A Complexed with (Z)-Methyl 3-Cyano-3-(4-Fluorophenyl) Acrylate in A Non Productive Binding Mode also contains other interesting chemical elements:

Magnesium (Mg) 1 atom
Sodium (Na) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the OYE1 W116A Complexed with (Z)-Methyl 3-Cyano-3-(4-Fluorophenyl) Acrylate in A Non Productive Binding Mode (pdb code 4yil). 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 OYE1 W116A Complexed with (Z)-Methyl 3-Cyano-3-(4-Fluorophenyl) Acrylate in A Non Productive Binding Mode, PDB code: 4yil:

Fluorine binding site 1 out of 1 in 4yil

Go back to Fluorine Binding Sites List in 4yil
Fluorine binding site 1 out of 1 in the OYE1 W116A Complexed with (Z)-Methyl 3-Cyano-3-(4-Fluorophenyl) Acrylate in A Non Productive Binding Mode


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of OYE1 W116A Complexed with (Z)-Methyl 3-Cyano-3-(4-Fluorophenyl) Acrylate in A Non Productive Binding Mode within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:21.1
occ:1.00
 FAG A:4D3404 0.0 21.1 1.0
CAB A:4D3404 1.4 21.6 1.0
CAC A:4D3404 2.4 18.8 1.0
CAA A:4D3404 2.4 17.5 1.0
HAC A:4D3404 2.6 22.5 1.0
HAA A:4D3404 2.6 21.0 1.0
N10 A:FMN401 3.2 15.2 1.0
C1' A:FMN401 3.3 13.9 1.0
CG A:ASN194 3.3 15.8 1.0
C10 A:FMN401 3.4 14.6 1.0
OD1 A:ASN194 3.5 17.9 1.0
CG A:PRO295 3.5 17.4 1.0
N1 A:FMN401 3.5 14.8 1.0
ND2 A:ASN194 3.5 17.7 1.0
CAD A:4D3404 3.6 18.9 1.0
CAF A:4D3404 3.6 18.6 1.0
CB A:ASN194 3.7 14.9 1.0
O A:HOH938 3.7 15.1 1.0
C9A A:FMN401 3.9 14.3 1.0
CE2 A:PHE250 4.1 24.3 1.0
CAE A:4D3404 4.1 18.1 1.0
CD2 A:PHE250 4.1 21.5 1.0
C4A A:FMN401 4.2 14.0 1.0
C2 A:FMN401 4.4 13.2 1.0
CD A:PRO295 4.4 16.8 1.0
C9 A:FMN401 4.4 14.1 1.0
CB A:PRO295 4.4 18.2 1.0
HAD A:4D3404 4.5 22.7 1.0
HAF A:4D3404 4.5 22.4 1.0
C5A A:FMN401 4.6 15.0 1.0
N5 A:FMN401 4.7 15.9 1.0
C2' A:FMN401 4.8 14.1 1.0
CE2 A:TYR196 4.8 16.6 0.7
C4 A:FMN401 4.9 15.1 1.0
O2 A:FMN401 5.0 14.4 1.0

Reference:

E.Brenna, M.Crotti, F.G.Gatti, D.Monti, F.Parmeggiani, R.W.Powell Iii, S.Santangelo, J.D.Stewart. Opposite Enantioselectivity in the Bioreduction of (Z)-Beta-Aryl-Beta-Cyanoacrylates Mediated By the Tryptophan 116 Mutants of Old Yellow Enzyme 1: Synthetic Approach to (R)- and (S)-Beta-Aryl-Gamma-Lactams Adv.Synth.Catal. V. 357 1849 2015.
ISSN: ESSN 1615-4169
DOI: 10.1002/ADSC.201500206
Page generated: Thu Aug 1 06:59:04 2024

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