Chlorine in PDB 7m63: 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;

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

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

Fluorine

(F)

4 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of the Indoleamine 2,3-Dioxygenagse 1 (IDO1) Complexed with Iacs-70099, PDB code: 7m63:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 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 Chlorine with other atoms in the Cl 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:Cl501 b:91.8 occ:1.00 CL28 A:YRP501 0.0 91.8 1.0 C25 A:YRP501 1.8 60.5 1.0 C26 A:YRP501 2.7 56.9 1.0 C24 A:YRP501 2.7 61.6 1.0 C A:GLY262 3.8 63.3 1.0 SG A:CYS129 3.8 46.8 1.0 CA A:GLY262 3.8 63.3 1.0 C27 A:YRP501 4.0 58.9 1.0 C23 A:YRP501 4.0 64.0 1.0 O A:GLY262 4.1 64.1 1.0 N A:SER263 4.1 59.2 1.0 CD2 A:LEU234 4.2 54.2 1.0 CD1 A:LEU234 4.4 55.3 1.0 CA A:TYR126 4.4 53.8 1.0 N A:TYR126 4.5 58.3 1.0 C22 A:YRP501 4.6 59.2 1.0 CB A:TYR126 4.7 51.8 1.0 CD2 A:TYR126 4.8 47.3 1.0 CG A:LEU234 4.8 56.9 1.0 CA A:SER263 4.8 62.1 1.0 C A:VAL125 4.8 54.0 1.0 O A:SER263 4.9 51.6 1.0 OE1 A:GLN266 5.0 58.3 1.0 CE1 A:PHE164 5.0 58.4 1.0 CB A:LEU234 5.0 48.1 1.0

Chlorine binding site 2 out of 2 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 Chlorine with other atoms in the Cl 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 B:Cl501 b:90.2 occ:1.00 CL28 B:YRP501 0.0 90.2 1.0 C25 B:YRP501 1.8 61.1 1.0 C26 B:YRP501 2.7 55.1 1.0 C24 B:YRP501 2.7 58.1 1.0 SG B:CYS129 3.6 44.1 1.0 CA B:GLY262 3.6 48.5 1.0 C B:GLY262 3.8 47.7 1.0 C27 B:YRP501 4.0 48.6 1.0 C23 B:YRP501 4.0 55.0 1.0 CD2 B:LEU234 4.1 49.9 1.0 CD1 B:LEU234 4.1 48.6 1.0 N B:SER263 4.1 48.4 1.0 O B:GLY262 4.3 52.5 1.0 N B:TYR126 4.4 53.0 1.0 CA B:TYR126 4.5 43.5 1.0 CG B:LEU234 4.6 53.3 1.0 C B:VAL125 4.6 54.2 1.0 C22 B:YRP501 4.6 50.9 1.0 N B:GLY262 4.7 50.3 1.0 O B:VAL125 4.8 48.0 1.0 OE1 B:GLN266 4.8 50.2 1.0 O B:SER263 5.0 50.5 1.0 CE1 B:PHE164 5.0 49.5 1.0

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