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Fluorine in PDB 6pu7: Human IDO1 in Complex with Compound 17 (N-{2-[(4-{N-[(7S)-4- Fluorobicyclo[4.2.0]Octa-1,3,5-Trien-7-Yl]-N'-Hydroxycarbamimidoyl}- 1,2,5-Oxadiazol-3-Yl)Sulfanyl]Ethyl}Acetamide)

Enzymatic activity of Human IDO1 in Complex with Compound 17 (N-{2-[(4-{N-[(7S)-4- Fluorobicyclo[4.2.0]Octa-1,3,5-Trien-7-Yl]-N'-Hydroxycarbamimidoyl}- 1,2,5-Oxadiazol-3-Yl)Sulfanyl]Ethyl}Acetamide)

All present enzymatic activity of Human IDO1 in Complex with Compound 17 (N-{2-[(4-{N-[(7S)-4- Fluorobicyclo[4.2.0]Octa-1,3,5-Trien-7-Yl]-N'-Hydroxycarbamimidoyl}- 1,2,5-Oxadiazol-3-Yl)Sulfanyl]Ethyl}Acetamide):
1.13.11.52;

Protein crystallography data

The structure of Human IDO1 in Complex with Compound 17 (N-{2-[(4-{N-[(7S)-4- Fluorobicyclo[4.2.0]Octa-1,3,5-Trien-7-Yl]-N'-Hydroxycarbamimidoyl}- 1,2,5-Oxadiazol-3-Yl)Sulfanyl]Ethyl}Acetamide), PDB code: 6pu7 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) 77.00 / 2.43
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 86.427, 96.516, 127.725, 90.00, 90.00, 90.00
R / Rfree (%) 20 / 25

Other elements in 6pu7:

The structure of Human IDO1 in Complex with Compound 17 (N-{2-[(4-{N-[(7S)-4- Fluorobicyclo[4.2.0]Octa-1,3,5-Trien-7-Yl]-N'-Hydroxycarbamimidoyl}- 1,2,5-Oxadiazol-3-Yl)Sulfanyl]Ethyl}Acetamide) also contains other interesting chemical elements:

Iron (Fe) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human IDO1 in Complex with Compound 17 (N-{2-[(4-{N-[(7S)-4- Fluorobicyclo[4.2.0]Octa-1,3,5-Trien-7-Yl]-N'-Hydroxycarbamimidoyl}- 1,2,5-Oxadiazol-3-Yl)Sulfanyl]Ethyl}Acetamide) (pdb code 6pu7). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Human IDO1 in Complex with Compound 17 (N-{2-[(4-{N-[(7S)-4- Fluorobicyclo[4.2.0]Octa-1,3,5-Trien-7-Yl]-N'-Hydroxycarbamimidoyl}- 1,2,5-Oxadiazol-3-Yl)Sulfanyl]Ethyl}Acetamide), PDB code: 6pu7:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 6pu7

Go back to Fluorine Binding Sites List in 6pu7
Fluorine binding site 1 out of 2 in the Human IDO1 in Complex with Compound 17 (N-{2-[(4-{N-[(7S)-4- Fluorobicyclo[4.2.0]Octa-1,3,5-Trien-7-Yl]-N'-Hydroxycarbamimidoyl}- 1,2,5-Oxadiazol-3-Yl)Sulfanyl]Ethyl}Acetamide)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human IDO1 in Complex with Compound 17 (N-{2-[(4-{N-[(7S)-4- Fluorobicyclo[4.2.0]Octa-1,3,5-Trien-7-Yl]-N'-Hydroxycarbamimidoyl}- 1,2,5-Oxadiazol-3-Yl)Sulfanyl]Ethyl}Acetamide) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F502

b:47.7
occ:1.00
 F1 A:OY4502 0.0 47.7 1.0
C2 A:OY4502 1.3 45.3 1.0
C3 A:OY4502 2.3 46.5 1.0
C25 A:OY4502 2.4 43.2 1.0
C A:GLY262 3.3 40.1 1.0
CA A:GLY262 3.5 39.2 1.0
O A:GLY262 3.6 41.9 1.0
N A:SER263 3.6 39.8 1.0
CD1 A:LEU234 3.6 36.8 1.0
C4 A:OY4502 3.6 48.8 1.0
C24 A:OY4502 3.7 45.4 1.0
SG A:CYS129 3.7 29.6 1.0
CD2 A:LEU234 3.9 38.3 1.0
CG A:LEU234 4.1 35.8 1.0
C5 A:OY4502 4.1 47.6 1.0
CB A:LEU234 4.3 35.3 1.0
CA A:SER263 4.3 39.1 1.0
CE2 A:PHE163 4.5 34.2 1.0
N A:GLY262 4.6 39.5 1.0
CE1 A:PHE164 4.7 25.9 1.0
C A:SER263 4.8 37.7 1.0
CA A:TYR126 5.0 30.1 1.0

Fluorine binding site 2 out of 2 in 6pu7

Go back to Fluorine Binding Sites List in 6pu7
Fluorine binding site 2 out of 2 in the Human IDO1 in Complex with Compound 17 (N-{2-[(4-{N-[(7S)-4- Fluorobicyclo[4.2.0]Octa-1,3,5-Trien-7-Yl]-N'-Hydroxycarbamimidoyl}- 1,2,5-Oxadiazol-3-Yl)Sulfanyl]Ethyl}Acetamide)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human IDO1 in Complex with Compound 17 (N-{2-[(4-{N-[(7S)-4- Fluorobicyclo[4.2.0]Octa-1,3,5-Trien-7-Yl]-N'-Hydroxycarbamimidoyl}- 1,2,5-Oxadiazol-3-Yl)Sulfanyl]Ethyl}Acetamide) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F502

b:55.1
occ:1.00
 F1 B:OY4502 0.0 55.1 1.0
C2 B:OY4502 1.3 54.0 1.0
C25 B:OY4502 2.4 54.2 1.0
C3 B:OY4502 2.4 53.6 1.0
C B:GLY262 3.1 38.7 1.0
O B:GLY262 3.2 39.5 1.0
CA B:GLY262 3.4 37.1 1.0
N B:SER263 3.5 39.3 1.0
C4 B:OY4502 3.6 56.4 1.0
C24 B:OY4502 3.6 55.0 1.0
CD1 B:LEU234 3.7 31.4 1.0
CD2 B:LEU234 3.9 30.3 1.0
SG B:CYS129 4.0 24.4 1.0
C5 B:OY4502 4.1 54.2 1.0
CG B:LEU234 4.1 28.9 1.0
CA B:SER263 4.2 39.4 1.0
CB B:LEU234 4.3 30.8 1.0
N B:GLY262 4.4 38.0 1.0
CE2 B:PHE163 4.7 33.6 1.0
C B:SER263 4.7 39.1 1.0
CE1 B:PHE164 4.9 30.1 1.0

Reference:

H.Zhang, K.Liu, Q.Pu, A.Achab, M.J.Ardolino, M.Cheng, Y.Deng, A.C.Doty, H.Ferguson, X.Fradera, I.Knemeyer, R.Kurukulasuriya, Y.H.Lam, C.A.Lesburg, T.A.Martinot, M.A.Mcgowan, J.R.Miller, K.Otte, P.J.Biju, N.Sciammetta, N.Solban, W.Yu, H.Zhou, X.Wang, D.J.Bennett, Y.Han. Discovery of Amino-Cyclobutarene-Derived Indoleamine-2,3-Dioxygenase 1 (IDO1) Inhibitors For Cancer Immunotherapy. Acs Med.Chem.Lett. V. 10 1530 2019.
ISSN: ISSN 1948-5875
PubMed: 31749906
DOI: 10.1021/ACSMEDCHEMLETT.9B00344
Page generated: Fri Aug 2 00:29:27 2024

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