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Atomistry » Chlorine » PDB 6vx6-6w7p » 6w50 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Atomistry » Chlorine » PDB 6vx6-6w7p » 6w50 » |
Chlorine in PDB 6w50: Factor Xia in Complex with the Inhibitor Methyl ((10R,14S)- 14-(4-(3- Chloro-2,6-Difluorophenyl)-6-Oxo-3,6-Dihydro- 1(2H)-Pyridinyl)-10- Methyl-9-Oxo-8,16- Diazatricyclo[13.3.1.0~2,7~]Nonadeca-1(19),2,4,6, 15,17- Hexaen-5-Yl)CarbamateEnzymatic activity of Factor Xia in Complex with the Inhibitor Methyl ((10R,14S)- 14-(4-(3- Chloro-2,6-Difluorophenyl)-6-Oxo-3,6-Dihydro- 1(2H)-Pyridinyl)-10- Methyl-9-Oxo-8,16- Diazatricyclo[13.3.1.0~2,7~]Nonadeca-1(19),2,4,6, 15,17- Hexaen-5-Yl)Carbamate
All present enzymatic activity of Factor Xia in Complex with the Inhibitor Methyl ((10R,14S)- 14-(4-(3- Chloro-2,6-Difluorophenyl)-6-Oxo-3,6-Dihydro- 1(2H)-Pyridinyl)-10- Methyl-9-Oxo-8,16- Diazatricyclo[13.3.1.0~2,7~]Nonadeca-1(19),2,4,6, 15,17- Hexaen-5-Yl)Carbamate:
3.4.21.27; Protein crystallography data
The structure of Factor Xia in Complex with the Inhibitor Methyl ((10R,14S)- 14-(4-(3- Chloro-2,6-Difluorophenyl)-6-Oxo-3,6-Dihydro- 1(2H)-Pyridinyl)-10- Methyl-9-Oxo-8,16- Diazatricyclo[13.3.1.0~2,7~]Nonadeca-1(19),2,4,6, 15,17- Hexaen-5-Yl)Carbamate, PDB code: 6w50
was solved by
S.Sheriff,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Other elements in 6w50:
The structure of Factor Xia in Complex with the Inhibitor Methyl ((10R,14S)- 14-(4-(3- Chloro-2,6-Difluorophenyl)-6-Oxo-3,6-Dihydro- 1(2H)-Pyridinyl)-10- Methyl-9-Oxo-8,16- Diazatricyclo[13.3.1.0~2,7~]Nonadeca-1(19),2,4,6, 15,17- Hexaen-5-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 ((10R,14S)- 14-(4-(3- Chloro-2,6-Difluorophenyl)-6-Oxo-3,6-Dihydro- 1(2H)-Pyridinyl)-10- Methyl-9-Oxo-8,16- Diazatricyclo[13.3.1.0~2,7~]Nonadeca-1(19),2,4,6, 15,17- Hexaen-5-Yl)Carbamate
(pdb code 6w50). 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 ((10R,14S)- 14-(4-(3- Chloro-2,6-Difluorophenyl)-6-Oxo-3,6-Dihydro- 1(2H)-Pyridinyl)-10- Methyl-9-Oxo-8,16- Diazatricyclo[13.3.1.0~2,7~]Nonadeca-1(19),2,4,6, 15,17- Hexaen-5-Yl)Carbamate, PDB code: 6w50: Chlorine binding site 1 out of 1 in 6w50Go back to![]() ![]()
Chlorine binding site 1 out
of 1 in the Factor Xia in Complex with the Inhibitor Methyl ((10R,14S)- 14-(4-(3- Chloro-2,6-Difluorophenyl)-6-Oxo-3,6-Dihydro- 1(2H)-Pyridinyl)-10- Methyl-9-Oxo-8,16- Diazatricyclo[13.3.1.0~2,7~]Nonadeca-1(19),2,4,6, 15,17- Hexaen-5-Yl)Carbamate
![]() Mono view ![]() Stereo pair view
Reference:
W.Yang,
Y.Wang,
A.Lai,
C.G.Clark,
J.R.Corte,
T.Fang,
P.J.Gilligan,
Y.Jeon,
K.B.Pabbisetty,
R.A.Rampulla,
A.Mathur,
M.Kaspady,
P.R.Neithnadka,
A.Arumugam,
S.Raju,
K.A.Rossi,
J.E.Myers,
S.Sheriff,
Z.Lou,
J.J.Zheng,
S.A.Chacko,
J.M.Bozarth,
Y.Wu,
E.J.Crain,
P.C.Wong,
D.A.Seiffert,
J.M.Luettgen,
P.Y.S.Lam,
R.R.Wexler,
W.R.Ewing.
Discovery of A High Affinity, Orally Bioavailable Macrocyclic Fxia Inhibitor with Antithrombotic Activity in Preclinical Species. J.Med.Chem. 2020.
Page generated: Sat Jul 12 21:09:50 2025
ISSN: ISSN 0022-2623 PubMed: 32456431 DOI: 10.1021/ACS.JMEDCHEM.0C00464 |
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