Fluorine in PDB 6a01: The Crystal Structure of Mandelate Oxidase Y128F with 3,3-Difluoro-2, 2-Dihydroxy-3-Phenylpropionic Acid

Enzymatic activity of The Crystal Structure of Mandelate Oxidase Y128F with 3,3-Difluoro-2, 2-Dihydroxy-3-Phenylpropionic Acid

All present enzymatic activity of The Crystal Structure of Mandelate Oxidase Y128F with 3,3-Difluoro-2, 2-Dihydroxy-3-Phenylpropionic Acid:
1.1.3.46;

Protein crystallography data

The structure of The Crystal Structure of Mandelate Oxidase Y128F with 3,3-Difluoro-2, 2-Dihydroxy-3-Phenylpropionic Acid, PDB code: 6a01 was solved by T.L.Li, K.H.Lin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.15 / 1.87
Space group I 4 2 2
Cell size a, b, c (Å), α, β, γ (°) 138.204, 138.204, 111.807, 90.00, 90.00, 90.00
R / Rfree (%) 16.8 / 20

Fluorine Binding Sites:

The binding sites of Fluorine atom in the The Crystal Structure of Mandelate Oxidase Y128F with 3,3-Difluoro-2, 2-Dihydroxy-3-Phenylpropionic Acid (pdb code 6a01). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the The Crystal Structure of Mandelate Oxidase Y128F with 3,3-Difluoro-2, 2-Dihydroxy-3-Phenylpropionic Acid, PDB code: 6a01:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 6a01

Go back to Fluorine Binding Sites List in 6a01
Fluorine binding site 1 out of 2 in the The Crystal Structure of Mandelate Oxidase Y128F with 3,3-Difluoro-2, 2-Dihydroxy-3-Phenylpropionic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Crystal Structure of Mandelate Oxidase Y128F with 3,3-Difluoro-2, 2-Dihydroxy-3-Phenylpropionic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:56.0
occ:1.00
FAE A:9NO402 0.0 56.0 1.0
CAO A:9NO402 1.3 59.5 1.0
FAF A:9NO402 2.2 51.0 1.0
CAM A:9NO402 2.3 65.2 1.0
CAN A:9NO402 2.3 43.4 1.0
OAC A:9NO402 2.7 55.2 1.0
CAK A:9NO402 2.7 53.8 1.0
OAD A:9NO402 2.8 37.9 1.0
CZ A:PHE128 3.4 29.0 1.0
CE2 A:PHE128 3.4 22.1 1.0
CAJ A:9NO402 3.5 64.1 1.0
CAL A:9NO402 3.7 44.1 1.0
CE2 A:PHE206 3.9 55.3 1.0
CZ A:PHE206 4.0 63.2 1.0
CG A:MET160 4.1 50.2 1.0
CAI A:9NO402 4.1 58.9 1.0
CD1 A:LEU108 4.2 29.5 1.0
O4 A:FMN401 4.2 28.0 1.0
SD A:MET160 4.3 0.2 1.0
OAB A:9NO402 4.3 36.0 1.0
CE1 A:PHE128 4.4 24.0 1.0
OAA A:9NO402 4.5 24.9 1.0
CD2 A:PHE128 4.5 23.8 1.0
CAH A:9NO402 4.7 68.0 1.0
C4 A:FMN401 4.7 28.5 1.0
CG1 A:VAL157 4.8 24.2 1.0
CAG A:9NO402 4.9 65.4 1.0

Fluorine binding site 2 out of 2 in 6a01

Go back to Fluorine Binding Sites List in 6a01
Fluorine binding site 2 out of 2 in the The Crystal Structure of Mandelate Oxidase Y128F with 3,3-Difluoro-2, 2-Dihydroxy-3-Phenylpropionic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The Crystal Structure of Mandelate Oxidase Y128F with 3,3-Difluoro-2, 2-Dihydroxy-3-Phenylpropionic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:51.0
occ:1.00
FAF A:9NO402 0.0 51.0 1.0
CAO A:9NO402 1.3 59.5 1.0
FAE A:9NO402 2.2 56.0 1.0
CAM A:9NO402 2.3 65.2 1.0
CAN A:9NO402 2.4 43.4 1.0
CAJ A:9NO402 2.7 64.1 1.0
OAD A:9NO402 2.8 37.9 1.0
CAL A:9NO402 2.9 44.1 1.0
NH2 A:ARG163 3.1 22.0 1.0
OAA A:9NO402 3.2 24.9 1.0
CG A:MET160 3.3 50.2 1.0
OAC A:9NO402 3.6 55.2 1.0
CAK A:9NO402 3.6 53.8 1.0
OAB A:9NO402 3.7 36.0 1.0
CB A:MET160 3.9 37.3 1.0
SD A:MET160 4.0 0.2 1.0
CAH A:9NO402 4.1 68.0 1.0
CZ A:ARG163 4.1 30.6 1.0
OE1 A:GLN256 4.3 20.1 1.0
NH1 A:ARG163 4.3 33.7 1.0
CG1 A:VAL157 4.4 24.2 1.0
CA A:MET160 4.4 29.8 1.0
NE2 A:HIS252 4.6 22.6 1.0
CAI A:9NO402 4.7 58.9 1.0
CZ A:PHE128 4.7 29.0 1.0
CAG A:9NO402 4.9 65.4 1.0
CG2 A:VAL157 5.0 17.7 1.0
CE2 A:PHE206 5.0 55.3 1.0

Reference:

T.L.Li, K.H.Lin. The Crystal Structure of Mandelate Oxidase Y128F with 3,3-Difluoro-2,2-Dihydroxy-3-Phenylpropionic Acid To Be Published.
Page generated: Sun Dec 13 12:44:01 2020

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