Atomistry » Fluorine » PDB 7m04-7mbo » 7m63
Atomistry »
  Fluorine »
    PDB 7m04-7mbo »
      7m63 »

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

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy