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Fluorine in PDB 5qtv: Factor Xia in Complex with the Inhibitor Methyl [(2R,7S)-7-({(2E)-3- [5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-2- (Trifluoromethyl)-2,3,4,5,6,7-Hexahydro-1H-8,11-Epimino-1,9- Benzodiazacyclotridecin-14-Yl]Carbamate
Enzymatic activity of Factor Xia in Complex with the Inhibitor Methyl [(2R,7S)-7-({(2E)-3- [5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-2- (Trifluoromethyl)-2,3,4,5,6,7-Hexahydro-1H-8,11-Epimino-1,9- Benzodiazacyclotridecin-14-Yl]Carbamate
All present enzymatic activity of Factor Xia in Complex with the Inhibitor Methyl [(2R,7S)-7-({(2E)-3- [5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-2- (Trifluoromethyl)-2,3,4,5,6,7-Hexahydro-1H-8,11-Epimino-1,9- Benzodiazacyclotridecin-14-Yl]Carbamate:
3.4.21.27;
3.4.21.27;
Protein crystallography data
The structure of Factor Xia in Complex with the Inhibitor Methyl [(2R,7S)-7-({(2E)-3- [5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-2- (Trifluoromethyl)-2,3,4,5,6,7-Hexahydro-1H-8,11-Epimino-1,9- Benzodiazacyclotridecin-14-Yl]Carbamate, PDB code: 5qtv
was solved by
S.Sheriff,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 28.70 / 2.20 |
| Space group | P 32 2 1 |
| Cell size a, b, c (Å), α, β, γ (°) | 78.800, 78.800, 106.100, 90.00, 90.00, 120.00 |
| R / Rfree (%) | 17.4 / 20.2 |
Other elements in 5qtv:
The structure of Factor Xia in Complex with the Inhibitor Methyl [(2R,7S)-7-({(2E)-3- [5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-2- (Trifluoromethyl)-2,3,4,5,6,7-Hexahydro-1H-8,11-Epimino-1,9- Benzodiazacyclotridecin-14-Yl]Carbamate also contains other interesting chemical elements:
| Chlorine | (Cl) | 1 atom |
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Factor Xia in Complex with the Inhibitor Methyl [(2R,7S)-7-({(2E)-3- [5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-2- (Trifluoromethyl)-2,3,4,5,6,7-Hexahydro-1H-8,11-Epimino-1,9- Benzodiazacyclotridecin-14-Yl]Carbamate
(pdb code 5qtv). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Factor Xia in Complex with the Inhibitor Methyl [(2R,7S)-7-({(2E)-3- [5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-2- (Trifluoromethyl)-2,3,4,5,6,7-Hexahydro-1H-8,11-Epimino-1,9- Benzodiazacyclotridecin-14-Yl]Carbamate, PDB code: 5qtv:
Jump to Fluorine binding site number: 1; 2; 3;
In total 3 binding sites of Fluorine where determined in the Factor Xia in Complex with the Inhibitor Methyl [(2R,7S)-7-({(2E)-3- [5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-2- (Trifluoromethyl)-2,3,4,5,6,7-Hexahydro-1H-8,11-Epimino-1,9- Benzodiazacyclotridecin-14-Yl]Carbamate, PDB code: 5qtv:
Jump to Fluorine binding site number: 1; 2; 3;
Fluorine binding site 1 out of 3 in 5qtv
Go back to
Fluorine Binding Sites List in 5qtv
Fluorine binding site 1 out
of 3 in the Factor Xia in Complex with the Inhibitor Methyl [(2R,7S)-7-({(2E)-3- [5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-2- (Trifluoromethyl)-2,3,4,5,6,7-Hexahydro-1H-8,11-Epimino-1,9- Benzodiazacyclotridecin-14-Yl]Carbamate
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Factor Xia in Complex with the Inhibitor Methyl [(2R,7S)-7-({(2E)-3- [5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-2- (Trifluoromethyl)-2,3,4,5,6,7-Hexahydro-1H-8,11-Epimino-1,9- Benzodiazacyclotridecin-14-Yl]Carbamate within 5.0Å range:
|
Fluorine binding site 2 out of 3 in 5qtv
Go back to
Fluorine Binding Sites List in 5qtv
Fluorine binding site 2 out
of 3 in the Factor Xia in Complex with the Inhibitor Methyl [(2R,7S)-7-({(2E)-3- [5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-2- (Trifluoromethyl)-2,3,4,5,6,7-Hexahydro-1H-8,11-Epimino-1,9- Benzodiazacyclotridecin-14-Yl]Carbamate
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Factor Xia in Complex with the Inhibitor Methyl [(2R,7S)-7-({(2E)-3- [5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-2- (Trifluoromethyl)-2,3,4,5,6,7-Hexahydro-1H-8,11-Epimino-1,9- Benzodiazacyclotridecin-14-Yl]Carbamate within 5.0Å range:
|
Fluorine binding site 3 out of 3 in 5qtv
Go back to
Fluorine Binding Sites List in 5qtv
Fluorine binding site 3 out
of 3 in the Factor Xia in Complex with the Inhibitor Methyl [(2R,7S)-7-({(2E)-3- [5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-2- (Trifluoromethyl)-2,3,4,5,6,7-Hexahydro-1H-8,11-Epimino-1,9- Benzodiazacyclotridecin-14-Yl]Carbamate
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Factor Xia in Complex with the Inhibitor Methyl [(2R,7S)-7-({(2E)-3- [5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-2- (Trifluoromethyl)-2,3,4,5,6,7-Hexahydro-1H-8,11-Epimino-1,9- Benzodiazacyclotridecin-14-Yl]Carbamate within 5.0Å range:
|
Reference:
T.Fang,
J.R.Corte,
P.J.Gilligan,
Y.Jeon,
H.Osuna,
K.A.Rossi,
J.E.Myers Jr.,
S.Sheriff,
Z.Lou,
J.J.Zheng,
T.W.Harper,
J.M.Bozarth,
Y.Wu,
J.M.Luettgen,
D.A.Seiffert,
R.R.Wexler,
P.Y.S.Lam.
Orally Bioavailable Amine-Linked Macrocyclic Inhibitors of Factor Xia. Bioorg.Med.Chem.Lett. 26949 2020.
ISSN: ESSN 1464-3405
PubMed: 31932224
DOI: 10.1016/J.BMCL.2020.126949
Page generated: Tue Jul 15 06:35:07 2025
ISSN: ESSN 1464-3405
PubMed: 31932224
DOI: 10.1016/J.BMCL.2020.126949
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