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Fluorine in PDB 7m63: Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-70099

Enzymatic activity of Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-70099

All present enzymatic activity of Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-70099:
1.13.11.52;

Protein crystallography data

The structure of Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-70099, PDB code: 7m63 was solved by P.G.Leonard, J.B.Cross, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 52.63 / 3.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.91, 92.07, 128.29, 90, 90, 90
R / Rfree (%) 25.1 / 28.5

Other elements in 7m63:

The structure of Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-70099 also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-70099 (pdb code 7m63). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-70099, PDB code: 7m63:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 7m63

Go back to Fluorine Binding Sites List in 7m63
Fluorine binding site 1 out of 4 in the Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-70099


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-70099 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:65.5
occ:1.00
 F18 A:YRP501 0.0 65.5 1.0
C15 A:YRP501 1.3 62.0 1.0
C14 A:YRP501 2.4 54.9 1.0
C16 A:YRP501 2.4 64.9 1.0
F19 A:YRP501 2.7 72.9 1.0
N A:ARG343 3.0 56.0 1.0
C A:LEU342 3.1 50.6 1.0
CA A:ARG343 3.2 60.0 1.0
O A:LEU342 3.3 52.3 1.0
CD A:ARG343 3.4 61.2 1.0
NE A:ARG343 3.4 65.2 1.0
CB A:LEU342 3.6 44.5 1.0
C10 A:YRP501 3.6 60.5 1.0
C17 A:YRP501 3.6 58.8 1.0
CG A:ARG343 3.7 56.8 1.0
CB A:HIS346 3.8 54.9 1.0
CB A:ARG343 3.9 58.1 1.0
CA A:LEU342 4.0 47.7 1.0
C11 A:YRP501 4.1 62.5 1.0
CZ A:ARG343 4.2 64.4 1.0
CD2 A:HIS346 4.3 49.7 1.0
CG A:HIS346 4.4 49.8 1.0
C A:ARG343 4.5 66.3 1.0
O A:LEU339 4.5 56.0 1.0
CE1 A:PHE270 4.7 57.9 1.0
NH2 A:ARG343 4.8 65.9 1.0
CG A:LEU342 4.9 45.1 1.0
N09 A:YRP501 4.9 57.8 1.0
NH1 A:ARG343 4.9 64.5 1.0
O A:ARG343 4.9 69.7 1.0

Fluorine binding site 2 out of 4 in 7m63

Go back to Fluorine Binding Sites List in 7m63
Fluorine binding site 2 out of 4 in the Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-70099


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-70099 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:72.9
occ:1.00
 F19 A:YRP501 0.0 72.9 1.0
C16 A:YRP501 1.3 64.9 1.0
NE A:ARG343 2.3 65.2 1.0
C15 A:YRP501 2.4 62.0 1.0
C17 A:YRP501 2.4 58.8 1.0
F18 A:YRP501 2.7 65.5 1.0
CZ A:ARG343 3.0 64.4 1.0
NH2 A:ARG343 3.0 65.9 1.0
CD A:ARG343 3.3 61.2 1.0
CG A:ARG343 3.5 56.8 1.0
O A:LEU339 3.5 56.0 1.0
C14 A:YRP501 3.6 54.9 1.0
CB A:LEU342 3.6 44.5 1.0
C11 A:YRP501 3.7 62.5 1.0
N A:ARG343 4.0 56.0 1.0
C10 A:YRP501 4.1 60.5 1.0
CA A:LEU339 4.2 47.0 1.0
NH1 A:ARG343 4.2 64.5 1.0
CD2 A:LEU339 4.2 39.2 1.0
C A:LEU339 4.2 49.4 1.0
CB A:LEU339 4.3 47.7 1.0
CD1 A:LEU342 4.4 47.8 1.0
C A:LEU342 4.4 50.6 1.0
CA A:ARG343 4.6 60.0 1.0
CA A:LEU342 4.6 47.7 1.0
CB A:ARG343 4.6 58.1 1.0
CG A:LEU342 4.6 45.1 1.0
CG A:LEU339 4.7 45.4 1.0
N12 A:YRP501 5.0 62.2 1.0
CD1 A:LEU339 5.0 52.0 1.0

Fluorine binding site 3 out of 4 in 7m63

Go back to Fluorine Binding Sites List in 7m63
Fluorine binding site 3 out of 4 in the Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-70099


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-70099 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:65.2
occ:1.00
 F18 B:YRP501 0.0 65.2 1.0
C15 B:YRP501 1.3 55.8 1.0
C14 B:YRP501 2.4 48.7 1.0
C16 B:YRP501 2.4 52.8 1.0
F19 B:YRP501 2.7 62.6 1.0
CG B:ARG343 3.1 49.0 1.0
CA B:ARG343 3.1 51.2 1.0
N B:ARG343 3.2 48.5 1.0
C B:LEU342 3.3 49.4 1.0
O B:LEU342 3.3 47.2 1.0
NE B:ARG343 3.4 52.9 1.0
CD B:ARG343 3.5 51.7 1.0
CB B:ARG343 3.6 47.4 1.0
C10 B:YRP501 3.6 47.5 1.0
C17 B:YRP501 3.6 43.2 1.0
CB B:LEU342 3.8 40.0 1.0
CB B:HIS346 4.0 63.6 1.0
C11 B:YRP501 4.1 44.9 1.0
CA B:LEU342 4.2 51.8 1.0
CZ B:ARG343 4.3 53.4 1.0
CG B:HIS346 4.5 70.9 1.0
C B:ARG343 4.5 56.7 1.0
CE2 B:PHE270 4.6 56.2 1.0
O B:LEU339 4.7 52.2 1.0
NH2 B:ARG343 4.8 49.8 1.0
N09 B:YRP501 4.9 51.9 1.0
CD2 B:HIS346 5.0 65.0 1.0
O B:ARG343 5.0 57.3 1.0

Fluorine binding site 4 out of 4 in 7m63

Go back to Fluorine Binding Sites List in 7m63
Fluorine binding site 4 out of 4 in the Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-70099


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-70099 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:62.6
occ:1.00
 F19 B:YRP501 0.0 62.6 1.0
C16 B:YRP501 1.3 52.8 1.0
C15 B:YRP501 2.4 55.8 1.0
C17 B:YRP501 2.4 43.2 1.0
F18 B:YRP501 2.7 65.2 1.0
NE B:ARG343 3.0 52.9 1.0
CZ B:ARG343 3.0 53.4 1.0
CG B:ARG343 3.2 49.0 1.0
NH2 B:ARG343 3.2 49.8 1.0
NH1 B:ARG343 3.5 52.1 1.0
CB B:LEU342 3.6 40.0 1.0
CD B:ARG343 3.6 51.7 1.0
C14 B:YRP501 3.6 48.7 1.0
O B:LEU339 3.7 52.2 1.0
C11 B:YRP501 3.7 44.9 1.0
CD2 B:LEU339 3.9 39.6 1.0
N B:ARG343 4.0 48.5 1.0
C10 B:YRP501 4.1 47.5 1.0
CA B:LEU339 4.4 48.2 1.0
CD1 B:LEU342 4.4 43.2 1.0
C B:LEU342 4.4 49.4 1.0
C B:LEU339 4.4 49.8 1.0
CB B:ARG343 4.4 47.4 1.0
CB B:LEU339 4.5 44.7 1.0
CA B:ARG343 4.6 51.2 1.0
CA B:LEU342 4.6 51.8 1.0
CG B:LEU342 4.6 42.5 1.0
CG B:LEU339 4.8 44.2 1.0
N12 B:YRP501 5.0 50.1 1.0

Reference:

M.M.Hamilton, F.Mseeh, T.J.Mcafoos, P.G.Leonard, N.J.Reyna, A.L.Harris, A.Xu, M.Han, M.J.Soth, B.Czako, J.P.Theroff, P.K.Mandal, J.P.Burke, B.Virgin-Downey, A.Petrocchi, D.Pfaffinger, N.E.Rogers, C.A.Parker, S.S.Yu, Y.Jiang, S.Krapp, A.Lammens, G.Trevitt, M.R.Tremblay, K.Mikule, K.Wilcoxen, J.B.Cross, P.Jones, J.R.Marszalek, R.T.Lewis. Discovery of Iacs-9779 and Iacs-70465 As Potent Inhibitors Targeting Indoleamine 2,3-Dioxygenase 1 (IDO1) Apoenzyme. J.Med.Chem. V. 64 11302 2021.
ISSN: ISSN 0022-2623
PubMed: 34292726
DOI: 10.1021/ACS.JMEDCHEM.1C00679
Page generated: Fri Aug 2 09:23:03 2024

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