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

Enzymatic activity of Human IDO1 in Complex with Compound 4

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

Protein crystallography data

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

Chlorine Binding Sites:

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 6wpe

Go back to Chlorine Binding Sites List in 6wpe
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 6wpe

Go back to Chlorine Binding Sites List in 6wpe
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 6wpe

Go back to Chlorine Binding Sites List in 6wpe
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 6wpe

Go back to Chlorine Binding Sites List in 6wpe
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

Reference:

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
Page generated: Mon Jul 29 16:51:04 2024

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