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Atomistry » Fluorine » PDB 5qtr-5rah » 5qtu » |
Fluorine in PDB 5qtu: Factor Xia in Complex with the Inhibitor Methyl [(3R,7S)-7-{[1-(3- Chloro-2-Fluorophenyl)-5-Methyl-1H-Imidazole-4-Carbonyl]Amino}-3- Methyl-2-Oxo-2,3,4,5,6,7-Hexahydro-1H-12,8-(Metheno)-1,9- Benzodiazacyclotetradecin-15-Yl]CarbamateEnzymatic activity of Factor Xia in Complex with the Inhibitor Methyl [(3R,7S)-7-{[1-(3- Chloro-2-Fluorophenyl)-5-Methyl-1H-Imidazole-4-Carbonyl]Amino}-3- Methyl-2-Oxo-2,3,4,5,6,7-Hexahydro-1H-12,8-(Metheno)-1,9- Benzodiazacyclotetradecin-15-Yl]Carbamate
All present enzymatic activity of Factor Xia in Complex with the Inhibitor Methyl [(3R,7S)-7-{[1-(3- Chloro-2-Fluorophenyl)-5-Methyl-1H-Imidazole-4-Carbonyl]Amino}-3- Methyl-2-Oxo-2,3,4,5,6,7-Hexahydro-1H-12,8-(Metheno)-1,9- Benzodiazacyclotetradecin-15-Yl]Carbamate:
3.4.21.27; Protein crystallography data
The structure of Factor Xia in Complex with the Inhibitor Methyl [(3R,7S)-7-{[1-(3- Chloro-2-Fluorophenyl)-5-Methyl-1H-Imidazole-4-Carbonyl]Amino}-3- Methyl-2-Oxo-2,3,4,5,6,7-Hexahydro-1H-12,8-(Metheno)-1,9- Benzodiazacyclotetradecin-15-Yl]Carbamate, PDB code: 5qtu
was solved by
S.Sheriff,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Other elements in 5qtu:
The structure of Factor Xia in Complex with the Inhibitor Methyl [(3R,7S)-7-{[1-(3- Chloro-2-Fluorophenyl)-5-Methyl-1H-Imidazole-4-Carbonyl]Amino}-3- Methyl-2-Oxo-2,3,4,5,6,7-Hexahydro-1H-12,8-(Metheno)-1,9- Benzodiazacyclotetradecin-15-Yl]Carbamate also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Factor Xia in Complex with the Inhibitor Methyl [(3R,7S)-7-{[1-(3- Chloro-2-Fluorophenyl)-5-Methyl-1H-Imidazole-4-Carbonyl]Amino}-3- Methyl-2-Oxo-2,3,4,5,6,7-Hexahydro-1H-12,8-(Metheno)-1,9- Benzodiazacyclotetradecin-15-Yl]Carbamate
(pdb code 5qtu). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Factor Xia in Complex with the Inhibitor Methyl [(3R,7S)-7-{[1-(3- Chloro-2-Fluorophenyl)-5-Methyl-1H-Imidazole-4-Carbonyl]Amino}-3- Methyl-2-Oxo-2,3,4,5,6,7-Hexahydro-1H-12,8-(Metheno)-1,9- Benzodiazacyclotetradecin-15-Yl]Carbamate, PDB code: 5qtu: Fluorine binding site 1 out of 1 in 5qtuGo back to Fluorine Binding Sites List in 5qtu
Fluorine binding site 1 out
of 1 in the Factor Xia in Complex with the Inhibitor Methyl [(3R,7S)-7-{[1-(3- Chloro-2-Fluorophenyl)-5-Methyl-1H-Imidazole-4-Carbonyl]Amino}-3- Methyl-2-Oxo-2,3,4,5,6,7-Hexahydro-1H-12,8-(Metheno)-1,9- Benzodiazacyclotetradecin-15-Yl]Carbamate
Mono view Stereo pair view
Reference:
J.R.Corte,
D.J.P.Pinto,
T.Fang,
H.Osuna,
W.Yang,
Y.Wang,
A.Lai,
C.Clark,
J.H.Sun,
R.A.Rampulla,
A.Mathur,
M.Kaspady,
P.R.Neithnadka,
Y.X.Li,
K.A.Rossi,
J.E.Myers,
S.Sheriff,
Z.Lou,
T.W.Harper,
C.S.Huang,
J.J.Zheng,
J.M.Bozarth,
Y.Wu,
P.C.Wong,
E.Crain,
D.A.Seiffert,
J.M.Luettgen,
P.Lam,
R.R.Wexler,
W.R.Ewing.
Potent, Orally Bioavailable and Efficacious Macrocyclic Inhibitors of Factor Xia. Discovery of Pyridine-Based Macrocycles Possessing Phenylazole Carboxamide P1 Groups. J.Med.Chem. 2019.
Page generated: Sun Dec 13 12:32:47 2020
ISSN: ISSN 0022-2623 PubMed: 31833761 DOI: 10.1021/ACS.JMEDCHEM.9B01768 |
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