Chlorine in PDB 7b1o: Crystal Structure of the Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Compound 22

All present enzymatic activity of Crystal Structure of the Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Compound 22:
1.13.11.52;

The structure of Crystal Structure of the Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Compound 22, PDB code: 7b1o was solved by A.Lammens, S.Krapp, R.T.Lewis, M.M.Hamilton, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	74.89 / 2.58
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	84.56, 91.526, 130.279, 90, 90, 90
R / Rfree (%)	21.7 / 24.3

The binding sites of Chlorine atom in the Crystal Structure of the Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Compound 22 (pdb code 7b1o). 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-Dioxygenase 1 (IDO1) in Complex with Compound 22, PDB code: 7b1o:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Compound 22


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-Dioxygenase 1 (IDO1) in Complex with Compound 22 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:55.9 occ:1.00 CL1 A:SLW501 0.0 55.9 1.0 C2 A:SLW501 1.7 45.8 1.0 C7 A:SLW501 2.7 46.5 1.0 C3 A:SLW501 2.7 43.8 1.0 SG A:CYS129 3.5 48.8 1.0 CA A:GLY262 3.6 53.9 1.0 C A:GLY262 3.9 53.1 1.0 C6 A:SLW501 3.9 47.7 1.0 C4 A:SLW501 4.0 49.5 1.0 N A:SER263 4.0 52.0 1.0 CD1 A:LEU234 4.2 56.8 1.0 CD2 A:LEU234 4.3 56.2 1.0 CA A:TYR126 4.3 47.3 1.0 N A:TYR126 4.4 48.9 1.0 C5 A:SLW501 4.5 48.2 1.0 O A:GLY262 4.5 54.3 1.0 CD1 A:TYR126 4.6 46.6 1.0 CG A:LEU234 4.6 57.0 1.0 CB A:TYR126 4.7 45.1 1.0 CB A:LEU234 4.7 53.6 1.0 N A:GLY262 4.8 54.4 1.0 CE1 A:PHE164 4.8 53.9 1.0 C A:VAL125 4.9 49.8 1.0 OE1 A:GLN266 4.9 50.6 1.0 CA A:SER263 5.0 50.6 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Compound 22


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-Dioxygenase 1 (IDO1) in Complex with Compound 22 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl502 b:53.9 occ:1.00 CL1 B:SLW502 0.0 53.9 1.0 C2 B:SLW502 1.7 47.4 1.0 C7 B:SLW502 2.7 47.5 1.0 C3 B:SLW502 2.7 43.6 1.0 SG B:CYS129 3.4 49.6 1.0 CA B:GLY262 3.6 48.5 1.0 C B:GLY262 3.9 49.8 1.0 N B:SER263 4.0 50.4 1.0 C6 B:SLW502 4.0 45.0 1.0 C4 B:SLW502 4.0 47.9 1.0 CA B:TYR126 4.1 47.1 1.0 CD1 B:LEU234 4.1 53.5 1.0 CD2 B:LEU234 4.2 50.5 1.0 N B:TYR126 4.2 48.9 1.0 CD1 B:TYR126 4.4 45.9 1.0 C5 B:SLW502 4.5 48.4 1.0 CB B:TYR126 4.6 48.1 1.0 CG B:LEU234 4.6 51.3 1.0 O B:GLY262 4.7 50.3 1.0 C B:VAL125 4.7 47.1 1.0 N B:GLY262 4.8 49.2 1.0 CE1 B:PHE164 4.8 47.0 1.0 OE1 B:GLN266 4.9 37.4 1.0 O B:VAL125 4.9 45.6 1.0 CB B:LEU234 4.9 47.7 1.0 CA B:SER263 5.0 49.5 1.0 CG B:TYR126 5.0 48.6 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