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Fluorine in PDB 6oia: (1S,3S)-3-Amino-4-(Perfluoropropan-2-Ylidene)Cyclopentane-1-Carboxylic Acid Hydrochloride, A Potent Inhibitor of Ornithine Aminotransferase

Enzymatic activity of (1S,3S)-3-Amino-4-(Perfluoropropan-2-Ylidene)Cyclopentane-1-Carboxylic Acid Hydrochloride, A Potent Inhibitor of Ornithine Aminotransferase

All present enzymatic activity of (1S,3S)-3-Amino-4-(Perfluoropropan-2-Ylidene)Cyclopentane-1-Carboxylic Acid Hydrochloride, A Potent Inhibitor of Ornithine Aminotransferase:
2.6.1.13;

Protein crystallography data

The structure of (1S,3S)-3-Amino-4-(Perfluoropropan-2-Ylidene)Cyclopentane-1-Carboxylic Acid Hydrochloride, A Potent Inhibitor of Ornithine Aminotransferase, PDB code: 6oia was solved by D.S.Catlin, D.Liu, M.J.Moschitto, P.F.Doubleday, N.Kelleher, R.B.Silverman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.49 / 1.78
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 115.824, 115.824, 187.644, 90.00, 90.00, 120.00
R / Rfree (%) 16.1 / 18.9

Fluorine Binding Sites:

The binding sites of Fluorine atom in the (1S,3S)-3-Amino-4-(Perfluoropropan-2-Ylidene)Cyclopentane-1-Carboxylic Acid Hydrochloride, A Potent Inhibitor of Ornithine Aminotransferase (pdb code 6oia). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the (1S,3S)-3-Amino-4-(Perfluoropropan-2-Ylidene)Cyclopentane-1-Carboxylic Acid Hydrochloride, A Potent Inhibitor of Ornithine Aminotransferase, PDB code: 6oia:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 6oia

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Fluorine binding site 1 out of 6 in the (1S,3S)-3-Amino-4-(Perfluoropropan-2-Ylidene)Cyclopentane-1-Carboxylic Acid Hydrochloride, A Potent Inhibitor of Ornithine Aminotransferase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of (1S,3S)-3-Amino-4-(Perfluoropropan-2-Ylidene)Cyclopentane-1-Carboxylic Acid Hydrochloride, A Potent Inhibitor of Ornithine Aminotransferase within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F503

b:63.0
occ:0.77
 F1 B:MQ4503 0.0 63.0 0.8
C1 B:MQ4503 1.3 59.0 0.8
F3 B:MQ4503 2.1 61.9 0.8
F4 B:MQ4503 2.1 62.0 0.8
C8 B:MQ4503 2.3 44.8 0.8
OE1 B:GLU235 2.7 42.1 0.5
CD B:GLU235 3.1 41.6 0.5
CB B:GLU235 3.2 36.6 0.5
CB B:GLU235 3.2 36.6 0.5
NE2 B:GLN266 3.3 27.1 0.5
CA B:GLU235 3.3 33.4 0.5
CA B:GLU235 3.3 33.5 0.5
C9 B:MQ4503 3.4 38.2 0.8
N B:GLU235 3.4 28.6 1.0
CG B:GLU235 3.4 39.4 0.5
O6 B:MQ4503 3.4 36.9 0.8
NH2 B:ARG413 3.4 58.2 1.0
C5 B:MQ4503 3.5 41.1 0.8
OE2 B:GLU235 3.7 44.1 0.5
CG B:GLU235 3.7 38.9 0.5
O B:HOH816 3.7 38.2 1.0
CD B:GLN266 4.1 22.1 0.5
C B:GLY234 4.1 26.4 1.0
O3 B:PLP501 4.2 31.1 1.0
OE1 B:GLN266 4.2 23.2 0.5
C4 B:MQ4503 4.3 38.1 0.8
NH1 B:ARG413 4.3 56.1 1.0
CZ B:ARG413 4.3 56.1 1.0
C6 B:MQ4503 4.4 39.9 0.8
N10 B:MQ4503 4.6 39.6 0.8
NZ B:LYS292 4.6 45.1 1.0
O B:GLY234 4.7 27.9 1.0
CD1 B:TYR85 4.7 37.8 1.0
NE2 B:GLN266 4.8 22.0 0.5
C B:GLU235 4.8 31.4 1.0
CD B:GLU235 4.9 38.8 0.5
CA B:GLY234 4.9 25.9 1.0
CD2 B:PHE177 5.0 22.7 1.0

Fluorine binding site 2 out of 6 in 6oia

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Fluorine binding site 2 out of 6 in the (1S,3S)-3-Amino-4-(Perfluoropropan-2-Ylidene)Cyclopentane-1-Carboxylic Acid Hydrochloride, A Potent Inhibitor of Ornithine Aminotransferase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of (1S,3S)-3-Amino-4-(Perfluoropropan-2-Ylidene)Cyclopentane-1-Carboxylic Acid Hydrochloride, A Potent Inhibitor of Ornithine Aminotransferase within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F503

b:61.9
occ:0.77
 F3 B:MQ4503 0.0 61.9 0.8
C1 B:MQ4503 1.3 59.0 0.8
F1 B:MQ4503 2.1 63.0 0.8
F4 B:MQ4503 2.2 62.0 0.8
C8 B:MQ4503 2.4 44.8 0.8
OE1 B:GLU235 2.7 42.1 0.5
C5 B:MQ4503 2.8 41.1 0.8
C4 B:MQ4503 2.8 38.1 0.8
CD1 B:TYR85 3.0 37.8 1.0
CE1 B:TYR85 3.1 39.1 1.0
NH2 B:ARG413 3.2 58.2 1.0
CD B:GLU235 3.2 41.6 0.5
OE2 B:GLU235 3.3 44.1 0.5
C9 B:MQ4503 3.6 38.2 0.8
CG B:TYR85 3.7 30.9 1.0
CZ B:TYR85 3.9 34.1 1.0
C6 B:MQ4503 4.1 39.9 0.8
O6 B:MQ4503 4.1 36.9 0.8
CG B:GLU235 4.2 39.4 0.5
CZ B:ARG413 4.2 56.1 1.0
C3 B:MQ4503 4.4 37.3 0.8
CD2 B:TYR85 4.4 29.3 1.0
NH1 B:ARG413 4.5 56.1 1.0
CB B:TYR85 4.5 28.1 1.0
CG B:GLU235 4.5 38.9 0.5
CE2 B:TYR85 4.5 30.3 1.0
CB B:GLU235 4.6 36.6 0.5
OH B:TYR85 4.6 41.6 1.0
CB B:GLU235 4.7 36.6 0.5
CA B:GLU235 4.8 33.4 0.5
CA B:GLU235 4.8 33.5 0.5
N10 B:MQ4503 4.8 39.6 0.8
C2 B:MQ4503 4.9 40.1 0.8
NE2 B:GLN266 5.0 27.1 0.5

Fluorine binding site 3 out of 6 in 6oia

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Fluorine binding site 3 out of 6 in the (1S,3S)-3-Amino-4-(Perfluoropropan-2-Ylidene)Cyclopentane-1-Carboxylic Acid Hydrochloride, A Potent Inhibitor of Ornithine Aminotransferase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of (1S,3S)-3-Amino-4-(Perfluoropropan-2-Ylidene)Cyclopentane-1-Carboxylic Acid Hydrochloride, A Potent Inhibitor of Ornithine Aminotransferase within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F503

b:62.0
occ:0.77
 F4 B:MQ4503 0.0 62.0 0.8
C1 B:MQ4503 1.3 59.0 0.8
F1 B:MQ4503 2.1 63.0 0.8
F3 B:MQ4503 2.2 61.9 0.8
C8 B:MQ4503 2.3 44.8 0.8
O6 B:MQ4503 2.5 36.9 0.8
C9 B:MQ4503 2.6 38.2 0.8
NH2 B:ARG413 2.9 58.2 1.0
NH1 B:ARG413 2.9 56.1 1.0
CD1 B:TYR85 3.1 37.8 1.0
NE2 B:GLN266 3.3 27.1 0.5
NE2 B:GLN266 3.4 22.0 0.5
CZ B:ARG413 3.4 56.1 1.0
OE1 B:GLN266 3.5 23.2 0.5
CD B:GLN266 3.5 22.1 0.5
C5 B:MQ4503 3.5 41.1 0.8
CB B:TYR85 3.6 28.1 1.0
CG B:TYR85 3.6 30.9 1.0
NZ B:LYS292 4.0 45.1 1.0
CE1 B:TYR85 4.0 39.1 1.0
C4 B:MQ4503 4.1 38.1 0.8
CA B:TYR85 4.2 23.4 1.0
OE1 B:GLU235 4.3 42.1 0.5
O B:TYR85 4.4 26.5 1.0
CD B:GLN266 4.5 21.5 0.5
CG B:GLN266 4.5 20.7 0.5
NE B:ARG413 4.7 50.7 1.0
C6 B:MQ4503 4.7 39.9 0.8
C B:TYR85 4.7 24.9 1.0
O3 B:PLP501 4.7 31.1 1.0
CE B:LYS292 4.8 34.5 1.0
CD2 B:TYR85 4.8 29.3 1.0
CD B:GLU235 4.8 41.6 0.5
N B:GLU235 4.9 28.6 1.0

Fluorine binding site 4 out of 6 in 6oia

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Fluorine binding site 4 out of 6 in the (1S,3S)-3-Amino-4-(Perfluoropropan-2-Ylidene)Cyclopentane-1-Carboxylic Acid Hydrochloride, A Potent Inhibitor of Ornithine Aminotransferase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of (1S,3S)-3-Amino-4-(Perfluoropropan-2-Ylidene)Cyclopentane-1-Carboxylic Acid Hydrochloride, A Potent Inhibitor of Ornithine Aminotransferase within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F502

b:63.9
occ:0.77
 F1 C:MQ4502 0.0 63.9 0.8
C1 C:MQ4502 1.3 61.1 0.8
F4 C:MQ4502 2.1 64.8 0.8
F3 C:MQ4502 2.2 64.2 0.8
C8 C:MQ4502 2.4 47.2 0.8
OE1 C:GLU235 2.5 36.7 0.5
C5 C:MQ4502 2.8 43.9 0.8
C4 C:MQ4502 2.9 42.0 0.8
CD1 C:TYR85 3.2 40.9 1.0
CE1 C:TYR85 3.3 43.2 1.0
CD C:GLU235 3.5 35.9 0.5
C9 C:MQ4502 3.6 37.8 0.8
CG C:GLU235 4.0 34.1 0.5
CG C:TYR85 4.0 38.8 1.0
C6 C:MQ4502 4.0 42.4 0.8
OE2 C:GLU235 4.1 37.0 0.5
CZ C:TYR85 4.1 45.4 1.0
O6 C:MQ4502 4.2 37.5 0.8
NH2 C:ARG413 4.2 44.2 1.0
CB C:GLU235 4.3 30.8 0.5
CB C:GLU235 4.3 30.8 0.5
C3 C:MQ4502 4.4 37.8 0.8
CA C:GLU235 4.5 28.6 0.5
CA C:GLU235 4.5 28.6 0.5
CG C:GLU235 4.5 33.4 0.5
CD2 C:TYR85 4.7 40.7 1.0
NZ C:LYS405 4.7 62.9 1.0
CB C:TYR85 4.7 32.6 1.0
CE2 C:TYR85 4.7 44.2 1.0
OH C:TYR85 4.8 48.7 1.0
N10 C:MQ4502 4.8 41.9 0.8
NE2 C:GLN266 4.8 33.4 0.5
CZ C:ARG413 4.8 47.5 1.0
NZ C:LYS292 4.9 45.1 1.0
NH1 C:ARG413 4.9 48.7 1.0
C2 C:MQ4502 4.9 38.5 0.8
CE C:LYS405 5.0 60.7 1.0

Fluorine binding site 5 out of 6 in 6oia

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Fluorine binding site 5 out of 6 in the (1S,3S)-3-Amino-4-(Perfluoropropan-2-Ylidene)Cyclopentane-1-Carboxylic Acid Hydrochloride, A Potent Inhibitor of Ornithine Aminotransferase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of (1S,3S)-3-Amino-4-(Perfluoropropan-2-Ylidene)Cyclopentane-1-Carboxylic Acid Hydrochloride, A Potent Inhibitor of Ornithine Aminotransferase within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F502

b:64.2
occ:0.77
 F3 C:MQ4502 0.0 64.2 0.8
C1 C:MQ4502 1.3 61.1 0.8
F4 C:MQ4502 2.1 64.8 0.8
F1 C:MQ4502 2.2 63.9 0.8
C8 C:MQ4502 2.3 47.2 0.8
C9 C:MQ4502 2.5 37.8 0.8
O6 C:MQ4502 2.7 37.5 0.8
CD1 C:TYR85 2.8 40.9 1.0
OE1 C:GLN266 3.1 36.4 0.5
NH1 C:ARG413 3.2 48.7 1.0
NE2 C:GLN266 3.3 33.4 0.5
CG C:TYR85 3.4 38.8 1.0
CB C:TYR85 3.4 32.6 1.0
NH2 C:ARG413 3.4 44.2 1.0
C5 C:MQ4502 3.4 43.9 0.8
CD C:GLN266 3.6 33.6 0.5
CZ C:ARG413 3.7 47.5 1.0
CE1 C:TYR85 3.7 43.2 1.0
NZ C:LYS292 3.9 45.1 1.0
C4 C:MQ4502 4.0 42.0 0.8
NE2 C:GLN266 4.0 34.2 0.6
CA C:TYR85 4.1 30.0 1.0
OE1 C:GLU235 4.4 36.7 0.5
O C:TYR85 4.4 31.6 1.0
CD2 C:TYR85 4.5 40.7 1.0
C6 C:MQ4502 4.6 42.4 0.8
C C:TYR85 4.7 30.1 1.0
CD C:GLN266 4.8 33.5 0.6
CZ C:TYR85 4.8 45.4 1.0
NE C:ARG413 4.8 42.2 1.0
O3 C:PLP501 4.9 34.3 1.0
CE C:LYS292 5.0 34.5 1.0

Fluorine binding site 6 out of 6 in 6oia

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Fluorine binding site 6 out of 6 in the (1S,3S)-3-Amino-4-(Perfluoropropan-2-Ylidene)Cyclopentane-1-Carboxylic Acid Hydrochloride, A Potent Inhibitor of Ornithine Aminotransferase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of (1S,3S)-3-Amino-4-(Perfluoropropan-2-Ylidene)Cyclopentane-1-Carboxylic Acid Hydrochloride, A Potent Inhibitor of Ornithine Aminotransferase within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F502

b:64.8
occ:0.77
 F4 C:MQ4502 0.0 64.8 0.8
C1 C:MQ4502 1.3 61.1 0.8
F1 C:MQ4502 2.1 63.9 0.8
F3 C:MQ4502 2.1 64.2 0.8
C8 C:MQ4502 2.3 47.2 0.8
OE1 C:GLU235 2.9 36.7 0.5
NE2 C:GLN266 3.0 33.4 0.5
CB C:GLU235 3.2 30.8 0.5
CB C:GLU235 3.2 30.8 0.5
CA C:GLU235 3.3 28.6 0.5
CA C:GLU235 3.3 28.6 0.5
N C:GLU235 3.3 30.7 1.0
C9 C:MQ4502 3.3 37.8 0.8
O6 C:MQ4502 3.4 37.5 0.8
NH2 C:ARG413 3.5 44.2 1.0
O C:HOH773 3.6 39.5 1.0
C5 C:MQ4502 3.6 43.9 0.8
CG C:GLU235 3.7 34.1 0.5
CD C:GLU235 3.8 35.9 0.5
CD C:GLN266 4.0 33.6 0.5
C C:GLY234 4.0 30.7 1.0
CG C:GLU235 4.1 33.4 0.5
O3 C:PLP501 4.1 34.3 1.0
OE1 C:GLN266 4.1 36.4 0.5
CZ C:ARG413 4.4 47.5 1.0
C4 C:MQ4502 4.4 42.0 0.8
NH1 C:ARG413 4.5 48.7 1.0
C6 C:MQ4502 4.5 42.4 0.8
O C:GLY234 4.6 30.2 1.0
N10 C:MQ4502 4.6 41.9 0.8
CD1 C:TYR85 4.6 40.9 1.0
CA C:GLY234 4.7 30.2 1.0
NZ C:LYS292 4.7 45.1 1.0
C C:GLU235 4.8 27.5 1.0
OE2 C:GLU235 4.8 37.0 0.5

Reference:

M.J.Moschitto, P.F.Doubleday, D.S.Catlin, N.Kelleher, D.Liu, R.B.Silverman. Mechanism of Action of (1S,3S)-3-Amino-4-(Perfluoropropan-2-Ylidene) Cyclopentane-1-Carboxylic Acid Hydrochloride, A Potent Inhibitor of Ornithine Aminotransferase To Be Published.
Page generated: Thu Aug 1 23:40:20 2024

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