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Atomistry » Chlorine » PDB 5qte-5r98 » 5qtt » |
Chlorine in PDB 5qtt: Factor Xia in Complex with the Inhibitor Methyl [(3R,7S)-7-{[5-Amino- 1-(3-Chloro-2-Fluorophenyl)-1H-Pyrazole-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-{[5-Amino- 1-(3-Chloro-2-Fluorophenyl)-1H-Pyrazole-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-{[5-Amino- 1-(3-Chloro-2-Fluorophenyl)-1H-Pyrazole-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-{[5-Amino- 1-(3-Chloro-2-Fluorophenyl)-1H-Pyrazole-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: 5qtt
was solved by
S.Sheriff,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Other elements in 5qtt:
The structure of Factor Xia in Complex with the Inhibitor Methyl [(3R,7S)-7-{[5-Amino- 1-(3-Chloro-2-Fluorophenyl)-1H-Pyrazole-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:
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Factor Xia in Complex with the Inhibitor Methyl [(3R,7S)-7-{[5-Amino- 1-(3-Chloro-2-Fluorophenyl)-1H-Pyrazole-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 5qtt). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Factor Xia in Complex with the Inhibitor Methyl [(3R,7S)-7-{[5-Amino- 1-(3-Chloro-2-Fluorophenyl)-1H-Pyrazole-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: 5qtt: Chlorine binding site 1 out of 1 in 5qttGo back to Chlorine Binding Sites List in 5qtt
Chlorine binding site 1 out
of 1 in the Factor Xia in Complex with the Inhibitor Methyl [(3R,7S)-7-{[5-Amino- 1-(3-Chloro-2-Fluorophenyl)-1H-Pyrazole-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: Sat Dec 12 12:18:45 2020
ISSN: ISSN 0022-2623 PubMed: 31833761 DOI: 10.1021/ACS.JMEDCHEM.9B01768 |
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