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Fluorine in PDB 7rrd: IDO1 in Complex with Compound S-1

Enzymatic activity of IDO1 in Complex with Compound S-1

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

Protein crystallography data

The structure of IDO1 in Complex with Compound S-1, PDB code: 7rrd was solved by C.A.Lesburg, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 76.63 / 2.76
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 85.895, 95.125, 129.325, 90, 90, 90
R / Rfree (%) 21.4 / 26.1

Fluorine Binding Sites:

The binding sites of Fluorine atom in the IDO1 in Complex with Compound S-1 (pdb code 7rrd). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the IDO1 in Complex with Compound S-1, PDB code: 7rrd:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 7rrd

Go back to Fluorine Binding Sites List in 7rrd
Fluorine binding site 1 out of 2 in the IDO1 in Complex with Compound S-1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of IDO1 in Complex with Compound S-1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:51.4
occ:1.00
F8 A:6IZ501 0.0 51.4 1.0
C7 A:6IZ501 1.3 51.6 1.0
C6 A:6IZ501 2.4 53.5 1.0
C9 A:6IZ501 2.4 49.8 1.0
CA A:GLY262 3.4 56.3 1.0
C A:GLY262 3.6 56.8 1.0
N A:SER263 3.6 55.4 1.0
C5 A:6IZ501 3.6 53.0 1.0
C10 A:6IZ501 3.6 49.6 1.0
SG A:CYS129 3.7 58.9 1.0
CD2 A:LEU234 3.8 67.6 1.0
C4 A:6IZ501 4.1 53.1 1.0
O A:GLY262 4.3 59.3 1.0
CD1 A:LEU234 4.4 64.8 1.0
CA A:TYR126 4.5 51.3 1.0
CG A:LEU234 4.5 64.9 1.0
N A:TYR126 4.6 52.2 1.0
CA A:SER263 4.6 55.0 1.0
CD1 A:TYR126 4.6 53.3 1.0
N A:GLY262 4.7 57.0 1.0
CB A:LEU234 4.8 62.4 1.0
C A:SER263 4.8 55.2 1.0
O A:SER263 4.8 54.5 1.0
CB A:TYR126 4.9 50.9 1.0
OE1 A:GLN266 4.9 48.9 1.0
CE1 A:PHE164 4.9 58.0 1.0

Fluorine binding site 2 out of 2 in 7rrd

Go back to Fluorine Binding Sites List in 7rrd
Fluorine binding site 2 out of 2 in the IDO1 in Complex with Compound S-1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of IDO1 in Complex with Compound S-1 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:56.5
occ:1.00
F8 B:6IZ501 0.0 56.5 1.0
C7 B:6IZ501 1.3 54.2 1.0
C6 B:6IZ501 2.4 54.6 1.0
C9 B:6IZ501 2.4 53.1 1.0
C5 B:6IZ501 3.6 56.8 1.0
C10 B:6IZ501 3.6 53.8 1.0
SG B:CYS129 3.7 51.8 1.0
CA B:GLY262 3.7 60.0 1.0
C B:GLY262 3.8 60.3 1.0
N B:SER263 3.9 59.8 1.0
CD2 B:LEU234 4.0 56.5 1.0
C4 B:6IZ501 4.1 56.1 1.0
CD1 B:LEU234 4.2 55.0 1.0
CA B:TYR126 4.3 50.6 1.0
O B:GLY262 4.5 61.1 1.0
N B:TYR126 4.5 51.7 1.0
CG B:LEU234 4.6 58.8 1.0
CD2 B:TYR126 4.6 53.4 1.0
CB B:TYR126 4.6 50.9 1.0
CE1 B:PHE164 4.7 53.9 1.0
O B:SER263 4.7 56.9 1.0
CA B:SER263 4.8 59.6 1.0
C B:SER263 4.9 57.7 1.0
CE2 B:PHE163 4.9 55.9 1.0
N B:GLY262 4.9 61.6 1.0
CB B:LEU234 5.0 60.1 1.0
C B:VAL125 5.0 51.6 1.0

Reference:

D.Li, D.Sloman, A.Achab, H.Zhou, M.Mcgowan, C.White, C.Gibeau, H.Zhang, Q.Pu, I.Bharathan, B.Hopkins, K.Liu, H.Ferguson, X.Fradera, C.A.Lesburg, T.A.Martinot, J.Qi, Z.J.Song, J.Yin, L.Song, B.Wan, S.D'addio, N.Solban, R.Miller, B.Zamlynny, A.Bass, E.Freeland, B.Ykoruk, C.Hilliard, J.Ferraro, J.Zhai, I.Knemayer, K.Otte, S.Vincent, N.Sciammetta, A.Pasternak, D.J.Bennett, Y.Han. Oxetane Promise Delivered: Discovery of Long Acting IDO1 Inhibitors Suitable For Q3W Oral or Parenteral Dosing To Be Published.
Page generated: Fri Aug 2 12:21:35 2024

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