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Fluorine in PDB 7m7d: Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-8968

Enzymatic activity of Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-8968

All present enzymatic activity of Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-8968:
1.13.11.52;

Protein crystallography data

The structure of Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-8968, PDB code: 7m7d 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) 33.29 / 2.60
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 85.86, 91.79, 128.78, 90, 90, 90
R / Rfree (%) 20.9 / 23.5

Other elements in 7m7d:

The structure of Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-8968 also contains other interesting chemical elements:

Iron (Fe) 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-8968 (pdb code 7m7d). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-8968, PDB code: 7m7d:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7m7d

Go back to Fluorine Binding Sites List in 7m7d
Fluorine binding site 1 out of 6 in the Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-8968


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-8968 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:51.5
occ:1.00
 F25 A:YRM501 0.0 51.5 1.0
C24 A:YRM501 1.3 54.8 1.0
F27 A:YRM501 1.9 55.8 1.0
F26 A:YRM501 1.9 61.4 1.0
C13 A:YRM501 2.3 57.6 1.0
C14 A:YRM501 3.1 58.5 1.0
C12 A:YRM501 3.2 51.9 1.0
N A:SER263 3.5 55.7 1.0
SG A:CYS129 3.5 53.6 1.0
C A:GLY262 3.6 58.3 1.0
CA A:GLY262 3.8 53.9 1.0
CA A:TYR126 3.8 49.5 1.0
CD1 A:TYR126 4.1 52.5 1.0
CB A:TYR126 4.2 51.2 1.0
CA A:SER263 4.2 55.4 1.0
O A:GLY262 4.3 58.3 1.0
N A:TYR126 4.3 54.7 1.0
C01 A:YRM501 4.3 54.4 1.0
C A:SER263 4.3 54.4 1.0
C11 A:YRM501 4.4 55.6 1.0
O A:SER263 4.5 57.6 1.0
CG A:TYR126 4.6 50.5 1.0
C A:VAL125 4.6 52.7 1.0
O A:VAL125 4.6 55.0 1.0
N10 A:YRM501 4.8 56.4 1.0
CG2 A:VAL130 4.9 50.5 1.0
N A:ALA264 4.9 53.8 1.0

Fluorine binding site 2 out of 6 in 7m7d

Go back to Fluorine Binding Sites List in 7m7d
Fluorine binding site 2 out of 6 in the Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-8968


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-8968 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:61.4
occ:1.00
 F26 A:YRM501 0.0 61.4 1.0
C24 A:YRM501 1.3 54.8 1.0
F27 A:YRM501 1.9 55.8 1.0
F25 A:YRM501 1.9 51.5 1.0
C13 A:YRM501 2.3 57.6 1.0
C14 A:YRM501 2.7 58.5 1.0
SG A:CYS129 3.4 53.6 1.0
C12 A:YRM501 3.4 51.9 1.0
CD2 A:LEU234 3.5 57.5 1.0
CD1 A:LEU234 3.7 58.9 1.0
CE1 A:PHE164 3.7 55.8 1.0
C01 A:YRM501 4.0 54.4 1.0
CE2 A:PHE163 4.1 51.8 1.0
CG A:LEU234 4.1 59.9 1.0
CZ A:PHE164 4.5 53.9 1.0
C A:GLY262 4.5 58.3 1.0
C11 A:YRM501 4.5 55.6 1.0
CD1 A:PHE164 4.6 52.6 1.0
CB A:LEU234 4.6 59.0 1.0
CA A:GLY262 4.6 53.9 1.0
O A:GLY262 4.7 58.3 1.0
N10 A:YRM501 4.8 56.4 1.0
N A:SER263 4.8 55.7 1.0
CD2 A:PHE163 4.9 53.0 1.0
CZ A:PHE163 4.9 58.6 1.0
CB A:CYS129 5.0 49.6 1.0

Fluorine binding site 3 out of 6 in 7m7d

Go back to Fluorine Binding Sites List in 7m7d
Fluorine binding site 3 out of 6 in the Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-8968


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-8968 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:55.8
occ:1.00
 F27 A:YRM501 0.0 55.8 1.0
C24 A:YRM501 1.3 54.8 1.0
F25 A:YRM501 1.9 51.5 1.0
F26 A:YRM501 1.9 61.4 1.0
C13 A:YRM501 2.3 57.6 1.0
C12 A:YRM501 2.7 51.9 1.0
CG2 A:VAL130 3.5 50.5 1.0
C14 A:YRM501 3.5 58.5 1.0
SG A:CYS129 3.5 53.6 1.0
CE1 A:PHE164 3.8 55.8 1.0
CE2 A:PHE163 4.0 51.8 1.0
C11 A:YRM501 4.1 55.6 1.0
CD1 A:PHE164 4.1 52.6 1.0
CD1 A:TYR126 4.1 52.5 1.0
CB A:VAL130 4.6 55.1 1.0
C01 A:YRM501 4.6 54.4 1.0
CE1 A:TYR126 4.7 54.1 1.0
CZ A:PHE163 4.8 58.6 1.0
CD2 A:PHE163 4.8 53.0 1.0
CA A:TYR126 4.8 49.5 1.0
N10 A:YRM501 4.8 56.4 1.0
CZ A:PHE164 4.9 53.9 1.0

Fluorine binding site 4 out of 6 in 7m7d

Go back to Fluorine Binding Sites List in 7m7d
Fluorine binding site 4 out of 6 in the Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-8968


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-8968 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:61.0
occ:1.00
 F25 B:YRM501 0.0 61.0 1.0
C24 B:YRM501 1.3 65.8 1.0
F26 B:YRM501 2.0 67.0 1.0
F27 B:YRM501 2.0 66.5 1.0
C13 B:YRM501 2.3 64.8 1.0
C12 B:YRM501 3.1 60.1 1.0
C14 B:YRM501 3.2 65.1 1.0
N B:SER263 3.3 60.6 1.0
SG B:CYS129 3.5 65.7 1.0
CA B:TYR126 3.6 58.5 1.0
C B:GLY262 3.6 65.1 1.0
CA B:GLY262 3.7 61.7 1.0
CD1 B:TYR126 3.8 54.2 1.0
CB B:TYR126 3.8 56.5 1.0
N B:TYR126 4.0 64.1 1.0
CA B:SER263 4.1 59.9 1.0
C B:SER263 4.2 58.5 1.0
O B:SER263 4.2 57.1 1.0
CG B:TYR126 4.3 56.1 1.0
C11 B:YRM501 4.3 63.0 1.0
O B:GLY262 4.4 64.1 1.0
C B:VAL125 4.4 60.1 1.0
C01 B:YRM501 4.5 63.0 1.0
O B:VAL125 4.6 63.4 1.0
CG2 B:VAL130 4.7 60.3 1.0
N B:ALA264 4.8 60.3 1.0
C B:TYR126 4.9 57.5 1.0
N10 B:YRM501 4.9 65.5 1.0
CE1 B:TYR126 4.9 53.1 1.0

Fluorine binding site 5 out of 6 in 7m7d

Go back to Fluorine Binding Sites List in 7m7d
Fluorine binding site 5 out of 6 in the Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-8968


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-8968 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:67.0
occ:1.00
 F26 B:YRM501 0.0 67.0 1.0
C24 B:YRM501 1.3 65.8 1.0
F25 B:YRM501 2.0 61.0 1.0
F27 B:YRM501 2.0 66.5 1.0
C13 B:YRM501 2.3 64.8 1.0
C14 B:YRM501 2.7 65.1 1.0
SG B:CYS129 3.4 65.7 1.0
C12 B:YRM501 3.5 60.1 1.0
CD1 B:LEU234 3.6 70.9 1.0
CE1 B:PHE164 4.0 68.9 1.0
CD2 B:LEU234 4.0 72.8 1.0
C01 B:YRM501 4.1 63.0 1.0
CE2 B:PHE163 4.3 69.7 1.0
C B:GLY262 4.3 65.1 1.0
CA B:GLY262 4.3 61.7 1.0
CG B:LEU234 4.3 72.8 1.0
N B:SER263 4.5 60.6 1.0
C11 B:YRM501 4.6 63.0 1.0
O B:GLY262 4.6 64.1 1.0
CB B:LEU234 4.7 74.3 1.0
N10 B:YRM501 4.8 65.5 1.0
CZ B:PHE164 4.8 72.9 1.0
CD1 B:PHE164 4.8 69.0 1.0
CB B:CYS129 5.0 66.1 1.0

Fluorine binding site 6 out of 6 in 7m7d

Go back to Fluorine Binding Sites List in 7m7d
Fluorine binding site 6 out of 6 in the Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-8968


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-8968 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:66.5
occ:1.00
 F27 B:YRM501 0.0 66.5 1.0
C24 B:YRM501 1.3 65.8 1.0
F26 B:YRM501 2.0 67.0 1.0
F25 B:YRM501 2.0 61.0 1.0
C13 B:YRM501 2.3 64.8 1.0
C12 B:YRM501 2.7 60.1 1.0
CG2 B:VAL130 3.3 60.3 1.0
C14 B:YRM501 3.5 65.1 1.0
SG B:CYS129 3.5 65.7 1.0
CE1 B:PHE164 3.9 68.9 1.0
CD1 B:TYR126 4.0 54.2 1.0
C11 B:YRM501 4.0 63.0 1.0
CE2 B:PHE163 4.0 69.7 1.0
CD1 B:PHE164 4.2 69.0 1.0
CB B:VAL130 4.6 60.7 1.0
CE1 B:TYR126 4.6 53.1 1.0
C01 B:YRM501 4.6 63.0 1.0
CA B:TYR126 4.7 58.5 1.0
CZ B:PHE163 4.7 67.4 1.0
N10 B:YRM501 4.8 65.5 1.0
CD2 B:PHE163 4.8 69.7 1.0
CG B:TYR126 4.9 56.1 1.0
CD1 B:LEU234 4.9 70.9 1.0
CB B:TYR126 5.0 56.5 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 09:23:04 2024

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