Fluorine in PDB 7tfp: Human Ornithine Aminotransferase Cocrystallized with Its Inhibitor, (1S,3S)-3-Amino-4-(Difluoromethylene)Cyclopentane-1-Carboxylic Acid.

Enzymatic activity of Human Ornithine Aminotransferase Cocrystallized with Its Inhibitor, (1S,3S)-3-Amino-4-(Difluoromethylene)Cyclopentane-1-Carboxylic Acid.

All present enzymatic activity of Human Ornithine Aminotransferase Cocrystallized with Its Inhibitor, (1S,3S)-3-Amino-4-(Difluoromethylene)Cyclopentane-1-Carboxylic Acid.:
2.6.1.13;

Protein crystallography data

The structure of Human Ornithine Aminotransferase Cocrystallized with Its Inhibitor, (1S,3S)-3-Amino-4-(Difluoromethylene)Cyclopentane-1-Carboxylic Acid., PDB code: 7tfp was solved by A.Butrin, W.Zhu, R.Silverman, D.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.99 / 2.71
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 115.17, 115.17, 186.81, 90, 90, 120
R / Rfree (%) 22.7 / 26.8

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human Ornithine Aminotransferase Cocrystallized with Its Inhibitor, (1S,3S)-3-Amino-4-(Difluoromethylene)Cyclopentane-1-Carboxylic Acid. (pdb code 7tfp). 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 Human Ornithine Aminotransferase Cocrystallized with Its Inhibitor, (1S,3S)-3-Amino-4-(Difluoromethylene)Cyclopentane-1-Carboxylic Acid., PDB code: 7tfp:

Fluorine binding site 1 out of 1 in 7tfp

Go back to Fluorine Binding Sites List in 7tfp
Fluorine binding site 1 out of 1 in the Human Ornithine Aminotransferase Cocrystallized with Its Inhibitor, (1S,3S)-3-Amino-4-(Difluoromethylene)Cyclopentane-1-Carboxylic Acid.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Ornithine Aminotransferase Cocrystallized with Its Inhibitor, (1S,3S)-3-Amino-4-(Difluoromethylene)Cyclopentane-1-Carboxylic Acid. within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F502

b:62.5
occ:1.00
 F21 C:I2V502 0.0 62.5 1.0
C20 C:I2V502 1.4 60.7 1.0
C08 C:I2V502 2.4 63.2 1.0
C10 C:I2V502 2.8 61.6 1.0
CG C:GLU235 3.2 59.4 0.9
NH2 C:ARG413 3.4 59.1 1.0
CD1 C:TYR85 3.4 59.0 1.0
CE1 C:TYR85 3.5 57.4 1.0
CB C:GLU235 3.7 57.3 0.9
CA C:GLU235 3.8 56.2 0.9
C06 C:I2V502 3.8 60.2 1.0
NE2 C:GLN266 4.2 58.1 1.0
OE2 C:GLU235 4.2 69.3 0.9
CZ C:ARG413 4.2 57.6 1.0
CD C:GLU235 4.2 66.1 0.9
C02 C:I2V502 4.3 61.1 1.0
CG C:TYR85 4.3 56.2 1.0
N C:GLU235 4.3 55.1 0.9
NH1 C:ARG413 4.4 60.7 1.0
CZ C:TYR85 4.5 58.5 1.0
C01 C:I2V502 4.6 60.5 1.0
N07 C:I2V502 4.8 60.4 1.0
CB C:TYR85 4.9 54.9 1.0
C C:GLY234 4.9 53.9 1.0

Reference:

W.Zhu, A.Butrin, R.D.Melani, P.F.Doubleday, G.M.Ferreira, M.T.Tavares, T.S.Habeeb Mohammad, B.A.Beaupre, N.L.Kelleher, G.R.Moran, D.Liu, R.B.Silverman. Rational Design, Synthesis, and Mechanism of (3 S ,4 R )-3-Amino-4-(Difluoromethyl)Cyclopent-1-Ene-1-Carboxylic Acid: Employing A Second-Deprotonation Strategy For Selectivity of Human Ornithine Aminotransferase Over Gaba Aminotransferase. J.Am.Chem.Soc. V. 144 5629 2022.
ISSN: ESSN 1520-5126
PubMed: 35293728
DOI: 10.1021/JACS.2C00924
Page generated: Wed Apr 5 01:16:00 2023

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