Chlorine in PDB 6wpe: Human IDO1 in Complex with Compound 4

All present enzymatic activity of Human IDO1 in Complex with Compound 4:
1.13.11.52;

The structure of Human IDO1 in Complex with Compound 4, PDB code: 6wpe was solved by C.A.Lesburg, A.Lammens, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	76.17 / 2.43
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	86.463, 93.499, 131.358, 90, 90, 90
R / Rfree (%)	19.8 / 23.5

The binding sites of Chlorine atom in the Human IDO1 in Complex with Compound 4 (pdb code 6wpe). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Human IDO1 in Complex with Compound 4, PDB code: 6wpe:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Human IDO1 in Complex with Compound 4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human IDO1 in Complex with Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:65.7 occ:1.00 CL1 A:U6G501 0.0 65.7 1.0 C2 A:U6G501 1.7 47.9 1.0 C3 A:U6G501 2.7 44.5 1.0 C7 A:U6G501 2.7 48.2 1.0 SG A:CYS129 3.4 48.5 1.0 CA A:GLY262 3.7 46.8 1.0 C A:GLY262 4.0 49.6 1.0 C4 A:U6G501 4.0 45.4 1.0 C6 A:U6G501 4.0 44.6 1.0 CD1 A:LEU234 4.0 51.7 1.0 CD2 A:LEU234 4.0 50.6 1.0 N A:SER263 4.0 47.7 1.0 CA A:TYR126 4.4 42.9 1.0 CG A:LEU234 4.5 50.2 1.0 C5 A:U6G501 4.5 45.7 1.0 N A:TYR126 4.6 46.0 1.0 O A:GLY262 4.6 48.4 1.0 CE1 A:PHE164 4.7 46.1 1.0 CD2 A:TYR126 4.8 47.6 1.0 CB A:TYR126 4.9 44.9 1.0 CB A:LEU234 4.9 47.8 1.0 C A:VAL125 5.0 42.1 1.0 N A:GLY262 5.0 46.8 1.0 CA A:SER263 5.0 46.7 1.0

Chlorine binding site 2 out of 4 in the Human IDO1 in Complex with Compound 4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human IDO1 in Complex with Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:60.2 occ:1.00 CL28 A:U6G501 0.0 60.2 1.0 C27 A:U6G501 1.7 47.1 1.0 C29 A:U6G501 2.7 42.9 1.0 C26 A:U6G501 2.7 46.7 1.0 CG1 A:VAL269 3.5 50.3 1.0 CD2 A:LEU207 3.8 55.3 1.0 CB A:ALA210 3.9 52.9 1.0 CD1 A:LEU342 4.0 51.7 1.0 C23 A:U6G501 4.0 45.8 1.0 CB A:ALA174 4.0 48.9 1.0 C25 A:U6G501 4.0 47.9 1.0 C24 A:U6G501 4.5 48.0 1.0 CG1 A:VAL170 4.5 42.9 1.0 CD2 A:LEU342 4.7 54.4 1.0 CE2 A:PHE273 4.8 45.3 1.0 CA A:ALA174 4.8 49.5 1.0 CB A:VAL269 5.0 46.9 1.0 CG A:LEU342 5.0 52.5 1.0 O A:VAL170 5.0 45.7 1.0

Chlorine binding site 3 out of 4 in the Human IDO1 in Complex with Compound 4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human IDO1 in Complex with Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:62.9 occ:1.00 CL1 B:U6G501 0.0 62.9 1.0 C2 B:U6G501 1.7 43.6 1.0 C3 B:U6G501 2.7 44.4 1.0 C7 B:U6G501 2.7 38.1 1.0 SG B:CYS129 3.3 50.2 1.0 CA B:GLY262 3.8 44.2 1.0 C B:GLY262 4.0 46.9 1.0 C4 B:U6G501 4.0 46.4 1.0 CD2 B:LEU234 4.0 58.0 1.0 C6 B:U6G501 4.0 39.3 1.0 CD1 B:LEU234 4.1 56.3 1.0 N B:SER263 4.2 43.4 1.0 CA B:TYR126 4.5 42.1 1.0 O B:GLY262 4.5 50.7 1.0 CG B:LEU234 4.5 55.7 1.0 C5 B:U6G501 4.5 43.5 1.0 N B:TYR126 4.6 44.3 1.0 CB B:LEU234 4.8 53.2 1.0 CD1 B:TYR126 4.8 47.3 1.0 CE1 B:PHE164 4.8 47.6 1.0 CB B:TYR126 4.9 46.5 1.0 N B:GLY262 4.9 46.3 1.0

Chlorine binding site 4 out of 4 in the Human IDO1 in Complex with Compound 4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Human IDO1 in Complex with Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:52.0 occ:1.00 CL28 B:U6G501 0.0 52.0 1.0 C27 B:U6G501 1.7 54.8 1.0 C29 B:U6G501 2.7 49.5 1.0 C26 B:U6G501 2.7 48.8 1.0 CG1 B:VAL269 3.6 51.4 1.0 CD2 B:LEU207 3.7 49.0 1.0 CB B:ALA210 3.9 49.9 1.0 C23 B:U6G501 4.0 48.5 1.0 CD1 B:LEU342 4.0 48.5 1.0 C25 B:U6G501 4.0 48.0 1.0 CB B:ALA174 4.1 44.9 1.0 C24 B:U6G501 4.5 48.5 1.0 CG1 B:VAL170 4.6 45.2 1.0 CE2 B:PHE273 4.8 45.9 1.0 CD2 B:LEU342 4.8 51.0 1.0 O B:VAL170 4.8 51.8 1.0 CA B:ALA174 4.9 45.2 1.0 CD2 B:PHE273 5.0 48.6 1.0

D.Li, I.Bharathan, Y.Deng, A.Achab, B.Hopkins, W.Yu, H.Zhang, S.Sanyal, Q.Pu, K.Liu, J.Lim, X.Fradera, C.A.Lesburg, A.Lammens, T.Martinot, A.Doty, H.Ferguson, E.B.Nickbarg, M.Cheng, P.Spacciapoli, P.Geda, X.Song, N.Smotrov, P.Abeywickrema, C.L.Andrews, C.Chamberlin, O.Mabrouk, P.Curran, M.Richards, P.Saradjian, J.R.Miller, I.Knemeyer, K.Otte, S.Vincent, N.Sciammetta, A.Pasternak, D.J.Bennett, Y.Han. Carbamate and N-Pyrimidine Mitigate Amide Hydrolysis and Improve Pharmacokinetics: Optimization of Tetrahydroquinoline Class of IDO1 Inhibitors Acs Med.Chem.Lett. 2021.
ISSN: ISSN 1948-5875
DOI: 10.1021/ACSMEDCHEMLETT.0C00525