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Chlorine in PDB 6wjy: Human IDO1 in Complex with Compound 4-A

Enzymatic activity of Human IDO1 in Complex with Compound 4-A

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

Protein crystallography data

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

Resolution Low / High (Å) 74.52 / 1.91
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 85.128, 91.433, 128.629, 90.00, 90.00, 90.00
R / Rfree (%) 18 / 20.8

Other elements in 6wjy:

The structure of Human IDO1 in Complex with Compound 4-A also contains other interesting chemical elements:

Fluorine (F) 2 atoms

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 2 in 6wjy

Go back to Chlorine Binding Sites List in 6wjy
Chlorine binding site 1 out of 2 in the Human IDO1 in Complex with Compound 4-A


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-A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:43.4
occ:1.00
CL26 A:U41501 0.0 43.4 1.0
C25 A:U41501 1.7 40.0 1.0
C27 A:U41501 2.7 36.0 1.0
C24 A:U41501 2.7 38.1 1.0
CB A:ALA174 3.6 37.5 1.0
CG2 A:VAL269 3.9 37.2 1.0
CD2 A:LEU207 3.9 37.3 1.0
C21 A:U41501 4.0 36.3 1.0
C23 A:U41501 4.0 36.1 1.0
CB A:VAL269 4.0 35.5 1.0
CB A:ALA210 4.2 33.6 1.0
CD1 A:LEU342 4.3 29.9 1.0
CG1 A:VAL170 4.3 32.6 1.0
CE2 A:PHE273 4.5 33.2 1.0
C22 A:U41501 4.5 35.3 1.0
O A:VAL269 4.5 31.8 1.0
CD2 A:PHE273 4.7 39.2 1.0
O A:VAL170 4.7 34.8 1.0
CA A:ALA174 4.7 37.3 1.0
C A:VAL269 4.9 33.4 1.0
CG1 A:VAL269 4.9 38.6 1.0

Chlorine binding site 2 out of 2 in 6wjy

Go back to Chlorine Binding Sites List in 6wjy
Chlorine binding site 2 out of 2 in the Human IDO1 in Complex with Compound 4-A


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-A within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl501

b:41.3
occ:1.00
CL26 B:U41501 0.0 41.3 1.0
C25 B:U41501 1.7 35.4 1.0
C27 B:U41501 2.7 32.6 1.0
C24 B:U41501 2.7 33.9 1.0
CB B:ALA174 3.7 38.5 1.0
CG2 B:VAL269 3.8 38.1 1.0
CB B:VAL269 3.9 36.7 1.0
C21 B:U41501 4.0 34.4 1.0
CD2 B:LEU207 4.0 39.6 1.0
C23 B:U41501 4.0 34.8 1.0
CB B:ALA210 4.2 34.4 1.0
CG1 B:VAL170 4.3 34.6 1.0
CD1 B:LEU342 4.3 32.2 1.0
O B:VAL269 4.3 32.4 1.0
CE2 B:PHE273 4.4 36.6 1.0
C22 B:U41501 4.5 33.9 1.0
CD2 B:PHE273 4.6 37.0 1.0
C B:VAL269 4.7 34.7 1.0
O B:VAL170 4.7 31.5 1.0
CA B:ALA174 4.8 37.8 1.0
CG1 B:VAL269 4.8 39.4 1.0
CA B:VAL269 5.0 35.0 1.0

Reference:

Q.Pu, H.Zhang, L.Guo, M.Cheng, A.C.Doty, H.Ferguson, X.Fradera, C.A.Lesburg, M.A.Mcgowan, J.R.Miller, P.Geda, X.Song, K.Otte, N.Sciammetta, N.Solban, W.Yu, D.L.Sloman, H.Zhou, A.Lammens, L.Neumann, D.J.Bennett, A.Pasternak, Y.Han. Discovery of Potent and Orally Available Bicyclo[1.1.1]Pentane-Derived Indoleamine-2,3-Dioxygenase 1 (IDO1) Inhibitors. Acs Med.Chem.Lett. V. 11 1548 2020.
ISSN: ISSN 1948-5875
PubMed: 32832022
DOI: 10.1021/ACSMEDCHEMLETT.0C00195
Page generated: Sat Jul 12 21:17:31 2025

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