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Fluorine in PDB 6wjy: Human IDO1 in Complex with Compound 4-A

Enzymatic activity of Human IDO1 in Complex with Compound 4-A

All present enzymatic activity of Human IDO1 in Complex with Compound 4-A:
1.13.11.52;

Protein crystallography data

The structure of Human IDO1 in Complex with Compound 4-A, PDB code: 6wjy was solved by C.A.Lesburg, A.Lammens, L.Neumann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 74.52 / 1.91
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 85.128, 91.433, 128.629, 90.00, 90.00, 90.00
R / Rfree (%) 18 / 20.8

Other elements in 6wjy:

The structure of Human IDO1 in Complex with Compound 4-A also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human IDO1 in Complex with Compound 4-A (pdb code 6wjy). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Human IDO1 in Complex with Compound 4-A, PDB code: 6wjy:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 6wjy

Go back to Fluorine Binding Sites List in 6wjy
Fluorine binding site 1 out of 2 in the Human IDO1 in Complex with Compound 4-A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human IDO1 in Complex with Compound 4-A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:35.5
occ:1.00
F18 A:U41501 0.0 35.5 1.0
C17 A:U41501 1.3 29.2 1.0
C16 A:U41501 2.3 29.5 1.0
C19 A:U41501 2.4 32.8 1.0
CA A:GLY262 3.4 34.2 1.0
C A:GLY262 3.5 33.2 1.0
C15 A:U41501 3.6 33.5 1.0
C20 A:U41501 3.6 32.6 1.0
SG A:CYS129 3.7 34.9 1.0
N A:SER263 3.8 32.7 1.0
CD1 A:LEU234 3.9 39.3 1.0
CD2 A:LEU234 4.0 38.7 1.0
O A:GLY262 4.0 35.5 1.0
C14 A:U41501 4.1 30.5 1.0
CG A:LEU234 4.3 35.8 1.0
CA A:TYR126 4.5 31.0 1.0
N A:GLY262 4.5 34.7 1.0
CB A:LEU234 4.6 33.8 1.0
N A:TYR126 4.7 32.4 1.0
CD1 A:TYR126 4.7 32.1 1.0
CA A:SER263 4.7 32.8 1.0
CB A:TYR126 4.8 30.9 1.0
CE1 A:PHE164 5.0 34.2 1.0
OE1 A:GLN266 5.0 34.3 1.0

Fluorine binding site 2 out of 2 in 6wjy

Go back to Fluorine Binding Sites List in 6wjy
Fluorine binding site 2 out of 2 in the Human IDO1 in Complex with Compound 4-A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human IDO1 in Complex with Compound 4-A within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:35.8
occ:1.00
F18 B:U41501 0.0 35.8 1.0
C17 B:U41501 1.3 31.9 1.0
C19 B:U41501 2.3 34.2 1.0
C16 B:U41501 2.4 33.0 1.0
CA B:GLY262 3.3 31.7 1.0
C B:GLY262 3.5 32.7 1.0
C20 B:U41501 3.6 30.6 1.0
C15 B:U41501 3.6 32.8 1.0
SG B:CYS129 3.7 33.6 1.0
N B:SER263 3.8 31.3 1.0
CD1 B:LEU234 3.8 37.6 1.0
CD2 B:LEU234 3.9 35.9 1.0
O B:GLY262 4.0 32.5 1.0
C14 B:U41501 4.1 30.9 1.0
CG B:LEU234 4.3 34.3 1.0
N B:GLY262 4.5 33.2 1.0
CA B:TYR126 4.6 31.4 1.0
CB B:LEU234 4.6 33.5 1.0
CA B:SER263 4.7 32.7 1.0
N B:TYR126 4.7 33.4 1.0
CD2 B:TYR126 4.7 32.6 1.0
CB B:TYR126 4.9 31.1 1.0
CE1 B:PHE164 4.9 31.7 1.0
OE1 B:GLN266 4.9 30.4 1.0
C B:SER263 4.9 30.6 1.0
O B:SER263 5.0 31.7 1.0

Reference:

Q.Pu, H.Zhang, L.Guo, M.Cheng, A.C.Doty, H.Ferguson, X.Fradera, C.A.Lesburg, M.A.Mcgowan, J.R.Miller, P.Geda, X.Song, K.Otte, N.Sciammetta, N.Solban, W.Yu, D.L.Sloman, H.Zhou, A.Lammens, L.Neumann, D.J.Bennett, A.Pasternak, Y.Han. Discovery of Potent and Orally Available Bicyclo[1.1.1]Pentane-Derived Indoleamine-2,3-Dioxygenase 1 (IDO1) Inhibitors. Acs Med.Chem.Lett. V. 11 1548 2020.
ISSN: ISSN 1948-5875
PubMed: 32832022
DOI: 10.1021/ACSMEDCHEMLETT.0C00195
Page generated: Tue Jul 15 17:08:24 2025

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