Chlorine in PDB 7zv3: Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0472

All present enzymatic activity of Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0472:
1.13.11.52;

The structure of Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0472, PDB code: 7zv3 was solved by U.F.Roehrig, A.Reynaud, F.Pojer, O.Michielin, V.Zoete, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.71 / 2.55
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	86.65, 97.419, 131.996, 90, 90, 90
R / Rfree (%)	19.1 / 24.1

The structure of Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0472 also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0472 (pdb code 7zv3). 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 Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0472, PDB code: 7zv3:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0472


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 Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0472 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:66.3 occ:1.00 CL2 A:RCT502 0.0 66.3 1.0 C8 A:RCT502 1.8 61.8 1.0 C7 A:RCT502 2.7 55.4 1.0 C3 A:RCT502 2.8 60.6 1.0 C2 A:RCT502 3.1 60.2 1.0 CD1 A:LEU234 3.4 52.3 1.0 CD2 A:LEU234 3.4 39.4 1.0 SG A:CYS129 3.6 48.4 1.0 C1 A:RCT502 3.8 64.0 1.0 CA A:GLY262 3.8 54.7 1.0 CG A:LEU234 3.9 49.0 1.0 C A:GLY262 3.9 58.2 1.0 C6 A:RCT502 4.0 59.1 1.0 C4 A:RCT502 4.0 62.8 1.0 CB A:LEU234 4.2 45.8 1.0 O A:GLY262 4.2 58.2 1.0 N A:SER263 4.4 56.9 1.0 C5 A:RCT502 4.5 60.1 1.0 CE1 A:PHE164 4.7 46.2 1.0 CE2 A:PHE163 4.7 57.1 1.0 N A:GLY262 4.8 53.0 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0472


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 Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0472 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl502 b:64.1 occ:1.00 CL2 B:RCT502 0.0 64.1 1.0 C8 B:RCT502 1.8 57.4 1.0 C7 B:RCT502 2.7 46.8 1.0 C3 B:RCT502 2.8 55.5 1.0 C2 B:RCT502 3.1 54.7 1.0 CD1 B:LEU234 3.6 47.9 1.0 CA B:GLY262 3.7 51.8 1.0 SG B:CYS129 3.7 51.7 1.0 C1 B:RCT502 3.7 57.6 1.0 C B:GLY262 3.8 57.9 1.0 CD2 B:LEU234 3.8 52.2 1.0 CG B:LEU234 4.0 48.2 1.0 C6 B:RCT502 4.0 55.1 1.0 CB B:LEU234 4.1 45.5 1.0 C4 B:RCT502 4.1 51.7 1.0 O B:GLY262 4.1 63.0 1.0 N B:SER263 4.2 58.9 1.0 N B:GLY262 4.5 54.4 1.0 C5 B:RCT502 4.5 55.5 1.0 CE1 B:PHE164 4.7 49.3 1.0 CE2 B:PHE163 5.0 51.2 1.0

U.F.Rohrig, S.R.Majjigapu, P.Vogel, A.Reynaud, F.Pojer, N.Dilek, P.Reichenbach, K.Ascencao, M.Irving, G.Coukos, O.Michielin, V.Zoete. Structure-Based Optimization of Type III Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitors J Enzyme Inhib Med Chem V. 37 1773 2022.
ISSN: ESSN 1475-6374
DOI: 10.1080/14756366.2022.2089665