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Fluorine in PDB 5whr: Discovery of A Novel and Selective Ido-1 Inhibitor Pf-06840003 and Its Characterization As A Potential Clinical Candidate.

Enzymatic activity of Discovery of A Novel and Selective Ido-1 Inhibitor Pf-06840003 and Its Characterization As A Potential Clinical Candidate.

All present enzymatic activity of Discovery of A Novel and Selective Ido-1 Inhibitor Pf-06840003 and Its Characterization As A Potential Clinical Candidate.:
1.13.11.52;

Protein crystallography data

The structure of Discovery of A Novel and Selective Ido-1 Inhibitor Pf-06840003 and Its Characterization As A Potential Clinical Candidate., PDB code: 5whr was solved by S.E.Greasley, S.E.Kaiser, J.L.Feng, A.Stewart, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 65.56 / 2.28
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 85.200, 91.990, 131.120, 90.00, 90.00, 90.00
R / Rfree (%) 20 / 22.8

Other elements in 5whr:

The structure of Discovery of A Novel and Selective Ido-1 Inhibitor Pf-06840003 and Its Characterization As A Potential Clinical Candidate. also contains other interesting chemical elements:

Iron (Fe) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Discovery of A Novel and Selective Ido-1 Inhibitor Pf-06840003 and Its Characterization As A Potential Clinical Candidate. (pdb code 5whr). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Discovery of A Novel and Selective Ido-1 Inhibitor Pf-06840003 and Its Characterization As A Potential Clinical Candidate., PDB code: 5whr:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 5whr

Go back to Fluorine Binding Sites List in 5whr
Fluorine binding site 1 out of 2 in the Discovery of A Novel and Selective Ido-1 Inhibitor Pf-06840003 and Its Characterization As A Potential Clinical Candidate.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Discovery of A Novel and Selective Ido-1 Inhibitor Pf-06840003 and Its Characterization As A Potential Clinical Candidate. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F502

b:48.8
occ:1.00
 F1 A:AOJ502 0.0 48.8 1.0
C11 A:AOJ502 1.4 45.0 1.0
C8 A:AOJ502 2.3 43.8 1.0
C10 A:AOJ502 2.3 46.2 1.0
H8 A:AOJ502 2.6 44.7 1.0
H9 A:AOJ502 2.6 45.5 1.0
C A:GLY262 3.1 45.9 1.0
CA A:GLY262 3.3 40.9 1.0
O A:GLY262 3.4 47.6 1.0
CD1 A:LEU234 3.5 37.9 1.0
N A:SER263 3.5 40.1 1.0
C7 A:AOJ502 3.6 43.1 1.0
C9 A:AOJ502 3.6 45.6 1.0
CB A:LEU234 3.6 37.3 1.0
CD2 A:LEU234 3.7 38.1 1.0
CG A:LEU234 3.7 39.3 1.0
OG1 A:THR379 4.0 48.3 1.0
C6 A:AOJ502 4.1 43.2 1.0
CA A:SER263 4.1 39.1 1.0
N A:GLY262 4.2 40.7 1.0
CB A:THR379 4.3 55.5 1.0
SG A:CYS129 4.4 40.7 1.0
H7 A:AOJ502 4.5 43.6 1.0
O A:LEU234 4.6 43.2 1.0
CG2 A:THR379 4.6 53.0 1.0
H3 A:AOJ502 4.7 42.9 1.0
CA A:LEU234 4.7 38.3 1.0
C A:SER263 4.9 43.4 1.0
CE2 A:PHE163 4.9 43.8 1.0
C12 A:AOJ502 4.9 44.3 1.0

Fluorine binding site 2 out of 2 in 5whr

Go back to Fluorine Binding Sites List in 5whr
Fluorine binding site 2 out of 2 in the Discovery of A Novel and Selective Ido-1 Inhibitor Pf-06840003 and Its Characterization As A Potential Clinical Candidate.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Discovery of A Novel and Selective Ido-1 Inhibitor Pf-06840003 and Its Characterization As A Potential Clinical Candidate. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F502

b:53.3
occ:1.00
 F1 B:AOJ502 0.0 53.3 1.0
C11 B:AOJ502 1.4 49.5 1.0
C8 B:AOJ502 2.3 45.4 1.0
C10 B:AOJ502 2.3 50.6 1.0
H8 B:AOJ502 2.6 45.1 1.0
H9 B:AOJ502 2.6 50.5 1.0
C B:GLY262 3.1 52.3 1.0
O B:GLY262 3.3 52.2 1.0
CA B:GLY262 3.3 46.7 1.0
CB B:LEU234 3.5 45.9 1.0
N B:SER263 3.5 48.0 1.0
CD1 B:LEU234 3.5 49.5 1.0
C7 B:AOJ502 3.6 46.4 1.0
C9 B:AOJ502 3.6 51.5 1.0
CG B:LEU234 3.8 50.3 1.0
CD2 B:LEU234 3.9 52.1 1.0
OG1 B:THR379 3.9 55.2 1.0
C6 B:AOJ502 4.1 52.3 1.0
CA B:SER263 4.1 47.7 1.0
N B:GLY262 4.2 46.3 1.0
SG B:CYS129 4.4 48.3 1.0
CB B:THR379 4.4 57.5 1.0
H7 B:AOJ502 4.5 46.2 1.0
O B:LEU234 4.6 48.6 1.0
CA B:LEU234 4.7 46.0 1.0
H3 B:AOJ502 4.8 52.8 1.0
CG2 B:THR379 4.8 53.1 1.0
C B:SER263 4.9 50.0 1.0
CE2 B:PHE163 4.9 50.0 1.0
C12 B:AOJ502 4.9 52.3 1.0

Reference:

S.Crosignani, P.Bingham, P.Bottemanne, H.Cannelle, S.Cauwenberghs, M.Cordonnier, D.Dalvie, F.Deroose, J.L.Feng, B.Gomes, S.Greasley, S.E.Kaiser, M.Kraus, M.Negrerie, K.Maegley, N.Miller, B.W.Murray, M.Schneider, J.Soloweij, A.E.Stewart, J.Tumang, V.R.Torti, B.Van Den Eynde, M.Wythes. Discovery of A Novel and Selective Indoleamine 2,3-Dioxygenase (Ido-1) Inhibitor 3-(5-Fluoro-1H-Indol-3-Yl)Pyrrolidine-2,5-Dione (EOS200271/Pf-06840003) and Its Characterization As A Potential Clinical Candidate. J. Med. Chem. V. 60 9617 2017.
ISSN: ISSN 1520-4804
PubMed: 29111717
DOI: 10.1021/ACS.JMEDCHEM.7B00974
Page generated: Thu Aug 1 16:41:05 2024

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