Fluorine in PDB 7rrc: IDO1 in Complex with Compound 14

Enzymatic activity of IDO1 in Complex with Compound 14

All present enzymatic activity of IDO1 in Complex with Compound 14:
1.13.11.52;

Protein crystallography data

The structure of IDO1 in Complex with Compound 14, PDB code: 7rrc 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) 74.59 / 2.18
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.95, 91.339, 129.223, 90, 90, 90
R / Rfree (%) 18.7 / 21.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the IDO1 in Complex with Compound 14 (pdb code 7rrc). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the IDO1 in Complex with Compound 14, PDB code: 7rrc:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 7rrc

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Fluorine binding site 1 out of 8 in the IDO1 in Complex with Compound 14


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 14 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:47.3
occ:1.00
 F8 A:6RI501 0.0 47.3 1.0
C7 A:6RI501 1.3 40.7 1.0
C9 A:6RI501 2.3 45.4 1.0
C6 A:6RI501 2.4 41.3 1.0
CA A:GLY262 3.4 49.8 1.0
SG A:CYS129 3.5 45.4 1.0
C10 A:6RI501 3.6 47.0 1.0
C A:GLY262 3.6 49.6 1.0
C5 A:6RI501 3.6 39.1 1.0
N A:SER263 3.8 48.7 1.0
CD2 A:LEU234 4.1 49.8 1.0
C4 A:6RI501 4.1 41.3 1.0
CD1 A:LEU234 4.2 45.3 1.0
O A:GLY262 4.2 46.9 1.0
CA A:TYR126 4.3 41.5 1.0
CD2 A:TYR126 4.4 41.1 1.0
N A:TYR126 4.5 43.5 1.0
CG A:LEU234 4.6 43.0 1.0
CB A:TYR126 4.6 40.9 1.0
N A:GLY262 4.7 44.6 1.0
CA A:SER263 4.7 50.5 1.0
CB A:LEU234 4.8 46.8 1.0
OE1 A:GLN266 4.9 41.5 1.0
CE1 A:PHE164 4.9 51.0 1.0
C A:SER263 4.9 49.6 1.0
C A:VAL125 5.0 46.5 1.0

Fluorine binding site 2 out of 8 in 7rrc

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Fluorine binding site 2 out of 8 in the IDO1 in Complex with Compound 14


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 14 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:54.8
occ:1.00
 F30 A:6RI501 0.0 54.8 1.0
C29 A:6RI501 1.4 53.5 1.0
F31 A:6RI501 2.2 55.4 1.0
F32 A:6RI501 2.3 57.7 1.0
C24 A:6RI501 2.4 55.9 1.0
N23 A:6RI501 2.7 63.6 1.0
CB A:LEU342 3.2 40.9 1.0
CD1 A:LEU342 3.6 45.8 1.0
CZ A:ARG343 3.7 66.4 1.0
C25 A:6RI501 3.7 48.4 1.0
NH1 A:ARG343 3.7 69.8 1.0
CD2 A:LEU339 3.7 51.0 1.0
NE A:ARG343 3.8 56.4 1.0
CG A:LEU342 3.9 41.8 1.0
C22 A:6RI501 4.0 61.0 1.0
NH2 A:ARG343 4.1 61.1 1.0
CD A:ARG343 4.1 57.3 1.0
O A:LEU339 4.3 41.7 1.0
CA A:LEU342 4.5 43.8 1.0
C A:LEU342 4.6 41.8 1.0
CD2 A:LEU342 4.6 49.4 1.0
N A:ARG343 4.6 43.5 1.0
CA A:LEU339 4.7 43.8 1.0
C26 A:6RI501 4.8 56.9 1.0
CG A:ARG343 4.9 52.2 1.0
CB A:LEU339 4.9 45.2 1.0
C21 A:6RI501 4.9 53.1 1.0
CG A:LEU339 5.0 50.3 1.0

Fluorine binding site 3 out of 8 in 7rrc

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Fluorine binding site 3 out of 8 in the IDO1 in Complex with Compound 14


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of IDO1 in Complex with Compound 14 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:55.4
occ:1.00
 F31 A:6RI501 0.0 55.4 1.0
C29 A:6RI501 1.4 53.5 1.0
F30 A:6RI501 2.2 54.8 1.0
F32 A:6RI501 2.3 57.7 1.0
C24 A:6RI501 2.4 55.9 1.0
C25 A:6RI501 3.0 48.4 1.0
NH2 A:ARG343 3.2 61.1 1.0
NH1 A:ARG343 3.2 69.8 1.0
O A:VAL269 3.2 50.2 1.0
CZ A:ARG343 3.3 66.4 1.0
N23 A:6RI501 3.4 63.6 1.0
CA A:PHE270 3.4 48.1 1.0
O A:HOH621 3.6 43.4 1.0
O A:PHE270 3.8 50.0 1.0
C A:VAL269 3.9 44.6 1.0
C A:PHE270 3.9 47.5 1.0
N A:PHE270 3.9 47.4 1.0
NE A:ARG343 4.2 56.4 1.0
CD2 A:LEU339 4.2 51.0 1.0
C26 A:6RI501 4.3 56.9 1.0
CB A:PHE270 4.4 45.3 1.0
C22 A:6RI501 4.5 61.0 1.0
CG A:PHE270 4.5 45.7 1.0
CG1 A:VAL269 4.5 51.0 1.0
CD2 A:PHE270 4.6 49.9 1.0
OD1 A:ASP274 4.7 63.4 1.0
C21 A:6RI501 4.9 53.1 1.0
N A:GLN271 4.9 45.5 1.0
CD A:ARG343 5.0 57.3 1.0

Fluorine binding site 4 out of 8 in 7rrc

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Fluorine binding site 4 out of 8 in the IDO1 in Complex with Compound 14


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of IDO1 in Complex with Compound 14 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:57.7
occ:1.00
 F32 A:6RI501 0.0 57.7 1.0
C29 A:6RI501 1.4 53.5 1.0
F31 A:6RI501 2.3 55.4 1.0
F30 A:6RI501 2.3 54.8 1.0
C24 A:6RI501 2.4 55.9 1.0
C25 A:6RI501 2.9 48.4 1.0
N23 A:6RI501 3.4 63.6 1.0
CG1 A:VAL269 3.6 51.0 1.0
CD1 A:LEU342 3.7 45.8 1.0
O A:VAL269 3.9 50.2 1.0
CD2 A:LEU339 4.0 51.0 1.0
C26 A:6RI501 4.2 56.9 1.0
CD2 A:LEU207 4.5 47.0 1.0
C A:VAL269 4.5 44.6 1.0
C22 A:6RI501 4.6 61.0 1.0
CG A:LEU342 4.6 41.8 1.0
CB A:LEU342 4.6 40.9 1.0
CB A:VAL269 4.9 50.1 1.0
O A:HOH621 4.9 43.4 1.0
CD2 A:LEU342 4.9 49.4 1.0
CD2 A:PHE273 4.9 49.0 1.0
C21 A:6RI501 4.9 53.1 1.0
N A:PHE270 5.0 47.4 1.0

Fluorine binding site 5 out of 8 in 7rrc

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Fluorine binding site 5 out of 8 in the IDO1 in Complex with Compound 14


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of IDO1 in Complex with Compound 14 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:46.5
occ:1.00
 F8 B:6RI501 0.0 46.5 1.0
C7 B:6RI501 1.3 48.7 1.0
C6 B:6RI501 2.3 46.0 1.0
C9 B:6RI501 2.4 46.6 1.0
SG B:CYS129 3.4 43.3 1.0
CA B:GLY262 3.6 46.2 1.0
C5 B:6RI501 3.6 38.1 1.0
C10 B:6RI501 3.6 46.5 1.0
C B:GLY262 3.7 48.3 1.0
N B:SER263 3.9 42.9 1.0
CD2 B:LEU234 4.0 49.0 1.0
C4 B:6RI501 4.1 46.9 1.0
CD1 B:LEU234 4.1 42.1 1.0
O B:GLY262 4.3 44.5 1.0
CA B:TYR126 4.3 37.9 1.0
CD2 B:TYR126 4.5 43.5 1.0
N B:TYR126 4.5 44.5 1.0
CG B:LEU234 4.6 48.5 1.0
CB B:TYR126 4.7 41.7 1.0
CE1 B:PHE164 4.7 40.2 1.0
CA B:SER263 4.8 47.5 1.0
N B:GLY262 4.8 41.2 1.0
O B:SER263 4.9 41.9 1.0
OE1 B:GLN266 4.9 39.0 1.0
C B:SER263 4.9 46.4 1.0
C B:VAL125 5.0 41.3 1.0

Fluorine binding site 6 out of 8 in 7rrc

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Fluorine binding site 6 out of 8 in the IDO1 in Complex with Compound 14


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of IDO1 in Complex with Compound 14 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:53.7
occ:1.00
 F30 B:6RI501 0.0 53.7 1.0
C29 B:6RI501 1.4 62.6 1.0
F31 B:6RI501 2.2 62.1 1.0
F32 B:6RI501 2.4 59.2 1.0
C24 B:6RI501 2.4 54.0 1.0
N23 B:6RI501 2.6 62.2 1.0
CB B:LEU342 3.3 45.3 1.0
CD2 B:LEU339 3.6 49.1 1.0
NH1 B:ARG343 3.7 80.9 1.0
CD1 B:LEU342 3.7 46.9 1.0
C25 B:6RI501 3.7 53.5 1.0
CZ B:ARG343 3.7 58.1 1.0
NE B:ARG343 3.8 60.6 1.0
C22 B:6RI501 3.9 60.1 1.0
CD B:ARG343 4.0 49.3 1.0
CG B:LEU342 4.0 47.0 1.0
O B:LEU339 4.3 41.8 1.0
NH2 B:ARG343 4.3 60.9 1.0
CA B:LEU342 4.5 41.4 1.0
C B:LEU342 4.6 46.9 1.0
CD2 B:LEU342 4.6 46.9 1.0
N B:ARG343 4.6 48.7 1.0
CA B:LEU339 4.7 46.7 1.0
C26 B:6RI501 4.8 61.0 1.0
CG B:LEU339 4.8 47.1 1.0
C21 B:6RI501 4.9 52.8 1.0
CB B:LEU339 4.9 48.6 1.0
CG B:ARG343 5.0 49.3 1.0
C B:LEU339 5.0 43.4 1.0

Fluorine binding site 7 out of 8 in 7rrc

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Fluorine binding site 7 out of 8 in the IDO1 in Complex with Compound 14


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of IDO1 in Complex with Compound 14 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:62.1
occ:1.00
 F31 B:6RI501 0.0 62.1 1.0
C29 B:6RI501 1.4 62.6 1.0
F30 B:6RI501 2.2 53.7 1.0
F32 B:6RI501 2.3 59.2 1.0
C24 B:6RI501 2.4 54.0 1.0
C25 B:6RI501 3.0 53.5 1.0
N23 B:6RI501 3.3 62.2 1.0
CA B:PHE270 3.3 51.1 1.0
O B:VAL269 3.4 54.0 1.0
NH1 B:ARG343 3.4 80.9 1.0
CZ B:ARG343 3.6 58.1 1.0
O B:PHE270 3.6 54.7 1.0
NH2 B:ARG343 3.7 60.9 1.0
C B:PHE270 3.8 51.8 1.0
O B:HOH672 3.8 55.8 1.0
N B:PHE270 3.9 48.5 1.0
C B:VAL269 3.9 51.5 1.0
CD2 B:LEU339 4.0 49.1 1.0
C26 B:6RI501 4.3 61.0 1.0
NE B:ARG343 4.4 60.6 1.0
C22 B:6RI501 4.4 60.1 1.0
CB B:PHE270 4.5 55.8 1.0
CG1 B:VAL269 4.5 49.9 1.0
CG B:PHE270 4.6 48.3 1.0
CD2 B:PHE270 4.6 61.2 1.0
C21 B:6RI501 4.9 52.8 1.0
N B:GLN271 4.9 49.2 1.0
OD2 B:ASP274 4.9 64.9 1.0

Fluorine binding site 8 out of 8 in 7rrc

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Fluorine binding site 8 out of 8 in the IDO1 in Complex with Compound 14


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of IDO1 in Complex with Compound 14 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:59.2
occ:1.00
 F32 B:6RI501 0.0 59.2 1.0
C29 B:6RI501 1.4 62.6 1.0
F31 B:6RI501 2.3 62.1 1.0
F30 B:6RI501 2.4 53.7 1.0
C24 B:6RI501 2.4 54.0 1.0
C25 B:6RI501 2.9 53.5 1.0
N23 B:6RI501 3.4 62.2 1.0
CD1 B:LEU342 3.5 46.9 1.0
CG1 B:VAL269 3.7 49.9 1.0
CD2 B:LEU339 3.9 49.1 1.0
O B:VAL269 4.2 54.0 1.0
C26 B:6RI501 4.2 61.0 1.0
CG B:LEU342 4.4 47.0 1.0
CD2 B:LEU207 4.4 52.7 1.0
CB B:LEU342 4.5 45.3 1.0
C22 B:6RI501 4.5 60.1 1.0
CD2 B:LEU342 4.6 46.9 1.0
C B:VAL269 4.7 51.5 1.0
C21 B:6RI501 4.9 52.8 1.0
CD2 B:PHE273 4.9 51.0 1.0
CB B:VAL269 5.0 51.0 1.0

Reference:

D.Li, D.L.Sloman, A.Achab, H.Zhou, M.A.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, H.Zhang, L.Song, B.Wan, S.Daddio, N.Solban, J.R.Miller, B.Zamlynny, A.Bass, E.Freeland, B.Ykoruk, C.Hilliard, J.Ferraro, J.Zhai, I.Knemeyer, K.M.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. J.Med.Chem. V. 65 6001 2022.
ISSN: ISSN 0022-2623
PubMed: 35239336
DOI: 10.1021/ACS.JMEDCHEM.1C01670
Page generated: Wed Apr 5 01:00:39 2023

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