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Fluorine in PDB 8e5n: Structure of ARG1 Complex with Pyrrolidine-Based Non-Boronic Acid Inhibitor 10

Enzymatic activity of Structure of ARG1 Complex with Pyrrolidine-Based Non-Boronic Acid Inhibitor 10

All present enzymatic activity of Structure of ARG1 Complex with Pyrrolidine-Based Non-Boronic Acid Inhibitor 10:
3.5.3.1;

Protein crystallography data

The structure of Structure of ARG1 Complex with Pyrrolidine-Based Non-Boronic Acid Inhibitor 10, PDB code: 8e5n was solved by R.L.Palte, S.Gathiaka, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 71.88 / 2.54
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 53.423, 287.535, 67.351, 90, 90.2, 90
R / Rfree (%) 23.7 / 29.6

Other elements in 8e5n:

The structure of Structure of ARG1 Complex with Pyrrolidine-Based Non-Boronic Acid Inhibitor 10 also contains other interesting chemical elements:

Manganese (Mn) 12 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of ARG1 Complex with Pyrrolidine-Based Non-Boronic Acid Inhibitor 10 (pdb code 8e5n). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Structure of ARG1 Complex with Pyrrolidine-Based Non-Boronic Acid Inhibitor 10, PDB code: 8e5n:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 8e5n

Go back to Fluorine Binding Sites List in 8e5n
Fluorine binding site 1 out of 6 in the Structure of ARG1 Complex with Pyrrolidine-Based Non-Boronic Acid Inhibitor 10


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of ARG1 Complex with Pyrrolidine-Based Non-Boronic Acid Inhibitor 10 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1003

b:16.3
occ:1.00
 F A:UL01003 0.0 16.3 1.0
C A:UL01003 1.4 16.5 1.0
C31 A:UL01003 2.3 16.7 1.0
C1 A:UL01003 2.3 16.5 1.0
O A:THR136 3.5 22.6 1.0
C2 A:UL01003 3.6 16.6 1.0
C4 A:UL01003 3.6 16.5 1.0
C A:THR136 3.7 22.6 1.0
CB A:THR136 3.8 23.9 1.0
OG1 A:THR136 3.8 25.7 1.0
N A:SER137 3.9 22.5 1.0
C3 A:UL01003 4.1 16.4 1.0
CA A:SER137 4.2 22.4 1.0
CA A:THR136 4.4 22.2 1.0
CB A:SER137 4.7 23.2 1.0
C5 A:UL01003 4.9 16.6 1.0

Fluorine binding site 2 out of 6 in 8e5n

Go back to Fluorine Binding Sites List in 8e5n
Fluorine binding site 2 out of 6 in the Structure of ARG1 Complex with Pyrrolidine-Based Non-Boronic Acid Inhibitor 10


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of ARG1 Complex with Pyrrolidine-Based Non-Boronic Acid Inhibitor 10 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1003

b:25.7
occ:1.00
 F B:UL01003 0.0 25.7 1.0
C B:UL01003 1.4 25.4 1.0
C31 B:UL01003 2.3 25.0 1.0
C1 B:UL01003 2.4 25.3 1.0
O B:THR136 3.1 24.2 1.0
C B:THR136 3.6 24.0 1.0
C2 B:UL01003 3.6 25.1 1.0
C4 B:UL01003 3.6 24.7 1.0
CB B:THR136 4.0 24.9 1.0
N B:SER137 4.0 23.8 1.0
C3 B:UL01003 4.1 24.9 1.0
CA B:SER137 4.1 23.8 1.0
OG1 B:THR136 4.4 26.3 1.0
CA B:THR136 4.4 23.4 1.0
CB B:SER137 4.7 24.3 1.0
C5 B:UL01003 4.9 24.1 1.0

Fluorine binding site 3 out of 6 in 8e5n

Go back to Fluorine Binding Sites List in 8e5n
Fluorine binding site 3 out of 6 in the Structure of ARG1 Complex with Pyrrolidine-Based Non-Boronic Acid Inhibitor 10


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of ARG1 Complex with Pyrrolidine-Based Non-Boronic Acid Inhibitor 10 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1003

b:25.2
occ:1.00
 F C:UL01003 0.0 25.2 1.0
C C:UL01003 1.4 24.6 1.0
C31 C:UL01003 2.3 24.0 1.0
C1 C:UL01003 2.3 24.3 1.0
C2 C:UL01003 3.6 23.9 1.0
C4 C:UL01003 3.6 23.0 1.0
O C:THR136 4.0 20.3 1.0
C3 C:UL01003 4.1 23.6 1.0
C C:THR136 4.6 20.0 1.0
CA C:SER137 4.7 18.6 1.0
C5 C:UL01003 4.9 21.2 1.0
N C:SER137 4.9 19.0 1.0
OG1 C:THR136 4.9 23.0 1.0

Fluorine binding site 4 out of 6 in 8e5n

Go back to Fluorine Binding Sites List in 8e5n
Fluorine binding site 4 out of 6 in the Structure of ARG1 Complex with Pyrrolidine-Based Non-Boronic Acid Inhibitor 10


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of ARG1 Complex with Pyrrolidine-Based Non-Boronic Acid Inhibitor 10 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F1003

b:19.0
occ:1.00
 F D:UL01003 0.0 19.0 1.0
C D:UL01003 1.4 18.6 1.0
C1 D:UL01003 2.3 18.6 1.0
C31 D:UL01003 2.3 18.0 1.0
O D:THR136 3.6 19.0 1.0
C2 D:UL01003 3.6 18.5 1.0
C4 D:UL01003 3.6 17.7 1.0
C D:THR136 4.1 18.9 1.0
C3 D:UL01003 4.1 18.3 1.0
CB D:THR136 4.2 20.6 1.0
N D:SER137 4.6 18.7 1.0
CA D:SER137 4.7 18.5 1.0
OG1 D:THR136 4.7 21.4 1.0
CA D:THR136 4.8 19.1 1.0
C5 D:UL01003 4.9 17.1 1.0

Fluorine binding site 5 out of 6 in 8e5n

Go back to Fluorine Binding Sites List in 8e5n
Fluorine binding site 5 out of 6 in the Structure of ARG1 Complex with Pyrrolidine-Based Non-Boronic Acid Inhibitor 10


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structure of ARG1 Complex with Pyrrolidine-Based Non-Boronic Acid Inhibitor 10 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F1003

b:28.1
occ:1.00
 F E:UL01003 0.0 28.1 1.0
C E:UL01003 1.4 27.8 1.0
C31 E:UL01003 2.3 27.6 1.0
C1 E:UL01003 2.3 27.6 1.0
O E:THR136 3.1 33.8 1.0
C2 E:UL01003 3.6 27.3 1.0
C4 E:UL01003 3.6 27.4 1.0
C E:THR136 3.7 34.0 1.0
CB E:THR136 3.9 36.3 1.0
C3 E:UL01003 4.1 27.2 1.0
OG1 E:THR136 4.2 38.1 1.0
N E:SER137 4.3 33.8 1.0
CA E:THR136 4.4 34.4 1.0
CA E:SER137 4.6 33.6 1.0
C5 E:UL01003 4.8 27.4 1.0

Fluorine binding site 6 out of 6 in 8e5n

Go back to Fluorine Binding Sites List in 8e5n
Fluorine binding site 6 out of 6 in the Structure of ARG1 Complex with Pyrrolidine-Based Non-Boronic Acid Inhibitor 10


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structure of ARG1 Complex with Pyrrolidine-Based Non-Boronic Acid Inhibitor 10 within 5.0Å range:
probe atom residue distance (Å) B Occ
F:F1003

b:24.2
occ:1.00
 F F:UL01003 0.0 24.2 1.0
C F:UL01003 1.4 24.6 1.0
C31 F:UL01003 2.3 24.3 1.0
C1 F:UL01003 2.4 24.8 1.0
C2 F:UL01003 3.6 24.4 1.0
C4 F:UL01003 3.6 24.0 1.0
CA F:SER137 3.8 25.2 1.0
CB F:SER137 4.1 25.6 1.0
C3 F:UL01003 4.1 24.1 1.0
O F:THR136 4.3 26.8 1.0
N F:SER137 4.3 25.9 1.0
C F:THR136 4.5 26.5 1.0
C5 F:UL01003 4.9 23.9 1.0

Reference:

S.Gathiaka, R.L.Palte, S.S.So, X.Chai, J.Richard Miller, R.Kuvelkar, J.Wen, S.Cifelli, A.Kreamer, A.Liaw, D.G.Mclaren, C.Fischer. Discovery of Non-Boronic Acid Arginase 1 Inhibitors Through Virtual Screening and Biophysical Methods. Bioorg.Med.Chem.Lett. 29193 2023.
ISSN: ESSN 1464-3405
PubMed: 36822300
DOI: 10.1016/J.BMCL.2023.129193
Page generated: Wed Jul 16 03:41:14 2025

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