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Chlorine in PDB 4ync: OYE1 W116A Complexed with (Z)-Methyl-3-Cyano-3-Phenylacrylate in A Non Productive Binding Mode

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

All present enzymatic activity of OYE1 W116A Complexed with (Z)-Methyl-3-Cyano-3-Phenylacrylate 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-Phenylacrylate in A Non Productive Binding Mode, PDB code: 4ync 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) 27.75 / 1.50
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 141.503, 141.503, 42.868, 90.00, 90.00, 90.00
R / Rfree (%) 15.5 / 17.3

Chlorine Binding Sites:

The binding sites of Chlorine atom in the OYE1 W116A Complexed with (Z)-Methyl-3-Cyano-3-Phenylacrylate in A Non Productive Binding Mode (pdb code 4ync). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the OYE1 W116A Complexed with (Z)-Methyl-3-Cyano-3-Phenylacrylate in A Non Productive Binding Mode, PDB code: 4ync:

Chlorine binding site 1 out of 1 in 4ync

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of OYE1 W116A Complexed with (Z)-Methyl-3-Cyano-3-Phenylacrylate in A Non Productive Binding Mode within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:41.1
occ:1.00
 O A:HOH993 2.2 48.5 1.0
CG A:TYR313 3.7 15.3 1.0
CB A:TYR313 3.9 12.5 1.0
O A:HOH569 3.9 32.2 1.0
CD1 A:TYR313 3.9 14.8 1.0
CG A:ASP310 4.0 17.0 1.0
OD1 A:ASP310 4.0 20.5 1.0
CD2 A:TYR313 4.2 14.5 1.0
NH2 A:ARG322 4.2 16.3 0.5
CB A:ASP310 4.2 15.6 1.0
OD2 A:ASP310 4.4 24.5 1.0
O A:ASP310 4.4 13.4 1.0
CA A:ASP310 4.5 12.6 1.0
CE1 A:TYR313 4.5 15.6 1.0
CE2 A:TYR313 4.7 14.8 1.0
O A:HOH816 4.8 22.3 1.0
NH1 A:ARG322 4.8 23.2 0.5
CZ A:TYR313 4.9 16.2 1.0
C A:ASP310 5.0 12.3 1.0
O A:HOH513 5.0 38.7 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: Fri Jul 26 04:11:41 2024

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