Chlorine in PDB 6v52: IDO1 in Complex with Compound 1

All present enzymatic activity of IDO1 in Complex with Compound 1:
1.13.11.52;

The structure of IDO1 in Complex with Compound 1, PDB code: 6v52 was solved by C.A.Lesburg, K.V.Koenig, M.A.Augustin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	74.25 / 1.78
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	85.245, 90.448, 130.034, 90.00, 90.00, 90.00
R / Rfree (%)	19.2 / 22

The binding sites of Chlorine atom in the IDO1 in Complex with Compound 1 (pdb code 6v52). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the IDO1 in Complex with Compound 1, PDB code: 6v52:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the IDO1 in Complex with Compound 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of IDO1 in Complex with Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:28.7 occ:1.00 CL A:QPV501 0.0 28.7 1.0 C22 A:QPV501 1.7 22.7 1.0 C24 A:QPV501 2.7 21.8 1.0 C21 A:QPV501 2.7 22.7 1.0 CB A:ALA174 3.7 26.4 1.0 CG2 A:VAL269 3.7 29.9 1.0 CB A:VAL269 3.9 28.3 1.0 CD2 A:LEU207 3.9 28.1 1.0 C18 A:QPV501 4.0 22.3 1.0 O A:VAL269 4.0 23.0 1.0 C20 A:QPV501 4.0 21.6 1.0 CD1 A:LEU342 4.3 20.5 1.0 CE2 A:PHE273 4.4 28.0 1.0 C A:VAL269 4.5 23.0 1.0 CG1 A:VAL170 4.5 23.1 1.0 C19 A:QPV501 4.5 21.6 1.0 CB A:ALA210 4.5 25.0 1.0 CD2 A:PHE273 4.5 24.4 1.0 CA A:VAL269 4.8 24.9 1.0 O A:HOH780 4.9 28.4 1.0 CA A:ALA174 4.9 25.3 1.0 CG1 A:VAL269 4.9 30.1 1.0 O A:VAL170 4.9 21.3 1.0

Chlorine binding site 2 out of 2 in the IDO1 in Complex with Compound 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of IDO1 in Complex with Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:32.0 occ:1.00 CL B:QPV501 0.0 32.0 1.0 C22 B:QPV501 1.7 27.9 1.0 C24 B:QPV501 2.7 24.2 1.0 C21 B:QPV501 2.7 25.4 1.0 CB B:ALA174 3.6 23.3 1.0 CG2 B:VAL269 3.7 29.4 1.0 CB B:VAL269 3.9 25.0 1.0 CD2 B:LEU207 3.9 30.5 1.0 C20 B:QPV501 4.0 23.8 1.0 C18 B:QPV501 4.0 24.8 1.0 O B:VAL269 4.2 23.4 1.0 CD1 B:LEU342 4.3 25.9 1.0 CE2 B:PHE273 4.4 25.1 1.0 CB B:ALA210 4.5 27.4 1.0 C19 B:QPV501 4.5 25.0 1.0 CD2 B:PHE273 4.5 25.9 1.0 CG1 B:VAL170 4.6 27.4 1.0 C B:VAL269 4.6 23.0 1.0 CA B:ALA174 4.8 26.9 1.0 CG1 B:VAL269 4.9 29.3 1.0 O B:HOH725 4.9 27.6 1.0 CA B:VAL269 4.9 25.8 1.0 O B:VAL170 4.9 23.6 1.0

C.M.White, M.A.Mcgowan, H.Zhou, N.Sciammetta, X.Fradera, J.Lim, B.Joshi, C.Andrews, E.Nickbarg, M.Augustin, P.Cowley, S.Trewick, K.V.Koenig, C.Lesburg, K.Otte, S.Vincent, I.Knemeyer, H.C.Woo, D.Sloman, W.Yu, M.Cheng, P.Spaccipoli, P.Geda, X.Song, N.Smotrov, P.Curran, M.R.Heo, P.Abeywickrema, R.Miller, J.Bennett, Y.Han. Strategic Incorporation of Polarity in Heme-Displacing Inhibitors of Indoleamine-2,3-Dioxygenase-1 (IDO1) Acs Med.Chem.Lett. 2020.
ISSN: ISSN 1948-5875
DOI: 10.1021/ACSMEDCHEMLETT.0C00010