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Atomistry » Fluorine » PDB 6pf9-6q0j » 6pu7 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Atomistry » Fluorine » PDB 6pf9-6q0j » 6pu7 » |
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:
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:
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 6pu7Go 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
Fluorine binding site 2 out of 2 in 6pu7Go 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
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.
Page generated: Fri Aug 2 00:29:27 2024
ISSN: ISSN 1948-5875 PubMed: 31749906 DOI: 10.1021/ACSMEDCHEMLETT.9B00344 |
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