Fluorine in PDB 6dpr: Mapping the Binding Trajectory of A Suicide Inhibitor in Human Indoleamine 2,3-Dioxygenase 1

All present enzymatic activity of Mapping the Binding Trajectory of A Suicide Inhibitor in Human Indoleamine 2,3-Dioxygenase 1:
1.13.11.52;

The structure of Mapping the Binding Trajectory of A Suicide Inhibitor in Human Indoleamine 2,3-Dioxygenase 1, PDB code: 6dpr was solved by K.N.Pham, S.R.Yeh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.50 / 3.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	85.534, 97.234, 128.289, 90.00, 90.00, 90.00
R / Rfree (%)	19.6 / 24.2

The structure of Mapping the Binding Trajectory of A Suicide Inhibitor in Human Indoleamine 2,3-Dioxygenase 1 also contains other interesting chemical elements:

Iron	(Fe)	1 atom
Chlorine	(Cl)	2 atoms

The binding sites of Fluorine atom in the Mapping the Binding Trajectory of A Suicide Inhibitor in Human Indoleamine 2,3-Dioxygenase 1 (pdb code 6dpr). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Mapping the Binding Trajectory of A Suicide Inhibitor in Human Indoleamine 2,3-Dioxygenase 1, PDB code: 6dpr:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Mapping the Binding Trajectory of A Suicide Inhibitor in Human Indoleamine 2,3-Dioxygenase 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Mapping the Binding Trajectory of A Suicide Inhibitor in Human Indoleamine 2,3-Dioxygenase 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:93.6 occ:1.00 F A:H7P502 0.0 93.6 1.0 C11 A:H7P502 1.3 97.5 1.0 C12 A:H7P502 2.4 92.3 1.0 C10 A:H7P502 2.4 0.3 1.0 CA A:SER263 2.6 0.8 1.0 N A:SER263 3.1 0.0 1.0 C A:SER263 3.3 0.0 1.0 N A:ALA264 3.4 0.8 1.0 CB A:SER263 3.6 0.6 1.0 OG A:SER263 3.6 0.3 1.0 C13 A:H7P502 3.6 91.6 1.0 C9 A:H7P502 3.6 0.1 1.0 O A:HOH607 3.7 70.0 1.0 CD1 A:LEU234 3.8 69.9 1.0 CB A:LEU234 3.9 68.1 1.0 C14 A:H7P502 4.1 95.9 1.0 O A:HOH601 4.3 72.2 1.0 CZ A:PHE163 4.3 0.3 1.0 O A:SER263 4.3 0.9 1.0 CG A:LEU234 4.5 68.0 1.0 O A:ALA264 4.6 0.1 1.0 CE1 A:PHE163 4.7 0.9 1.0 CA A:ALA264 4.7 0.7 1.0 O A:LEU234 4.9 77.3 1.0 C8 A:H7P502 4.9 0.7 1.0 C6 A:H7P502 5.0 97.3 1.0

Fluorine binding site 2 out of 2 in the Mapping the Binding Trajectory of A Suicide Inhibitor in Human Indoleamine 2,3-Dioxygenase 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Mapping the Binding Trajectory of A Suicide Inhibitor in Human Indoleamine 2,3-Dioxygenase 1 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:68.4 occ:1.00 F B:H7P501 0.0 68.4 1.0 C11 B:H7P501 1.3 64.5 1.0 C12 B:H7P501 2.3 61.6 1.0 C10 B:H7P501 2.4 60.5 1.0 CG1 B:VAL269 2.5 74.0 1.0 C13 B:H7P501 3.6 59.2 1.0 C9 B:H7P501 3.6 60.4 1.0 CB B:VAL269 3.7 68.6 1.0 C14 B:H7P501 4.1 60.7 1.0 CB B:ALA174 4.2 65.2 1.0 C B:VAL269 4.4 69.9 1.0 N B:PHE270 4.4 68.9 1.0 CG1 B:VAL170 4.4 62.6 1.0 CD2 B:LEU207 4.5 86.2 1.0 O B:VAL269 4.6 77.0 1.0 CA B:VAL269 4.7 67.3 1.0 CD1 B:LEU342 4.7 73.8 1.0 CG2 B:VAL269 4.7 69.9 1.0 CA B:PHE270 4.8 72.4 1.0 CD2 B:PHE273 4.8 65.0 1.0 CE2 B:PHE273 4.9 61.8 1.0 C8 B:H7P501 4.9 64.8 1.0

K.N.Pham, S.R.Yeh. Mapping the Binding Trajectory of A Suicide Inhibitor in Human Indoleamine 2,3-Dioxygenase 1. J. Am. Chem. Soc. V. 140 14538 2018.
ISSN: ESSN 1520-5126
PubMed: 30347977
DOI: 10.1021/JACS.8B07994