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Fluorine in PDB 5q0h: Factor Xia in Complex with the Inhibitor Methyl [(4R,5E,8S)-11-Chloro- 8-[(2,6-Difluoro-4-Methylbenzene-1-Carbonyl)Amino]-4-Methyl-2-Oxo-1, 3,4,7,8,10-Hexahydro-2H-12,9-(Azeno)-1,10-Benzodiazacyclotetradecin- 15-Yl]Carbamate
Enzymatic activity of Factor Xia in Complex with the Inhibitor Methyl [(4R,5E,8S)-11-Chloro- 8-[(2,6-Difluoro-4-Methylbenzene-1-Carbonyl)Amino]-4-Methyl-2-Oxo-1, 3,4,7,8,10-Hexahydro-2H-12,9-(Azeno)-1,10-Benzodiazacyclotetradecin- 15-Yl]Carbamate
All present enzymatic activity of Factor Xia in Complex with the Inhibitor Methyl [(4R,5E,8S)-11-Chloro- 8-[(2,6-Difluoro-4-Methylbenzene-1-Carbonyl)Amino]-4-Methyl-2-Oxo-1, 3,4,7,8,10-Hexahydro-2H-12,9-(Azeno)-1,10-Benzodiazacyclotetradecin- 15-Yl]Carbamate:
3.4.21.27;
3.4.21.27;
Protein crystallography data
The structure of Factor Xia in Complex with the Inhibitor Methyl [(4R,5E,8S)-11-Chloro- 8-[(2,6-Difluoro-4-Methylbenzene-1-Carbonyl)Amino]-4-Methyl-2-Oxo-1, 3,4,7,8,10-Hexahydro-2H-12,9-(Azeno)-1,10-Benzodiazacyclotetradecin- 15-Yl]Carbamate, PDB code: 5q0h
was solved by
S.Sheriff,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 41.83 / 2.50 |
| Space group | P 32 2 1 |
| Cell size a, b, c (Å), α, β, γ (°) | 78.690, 78.690, 105.990, 90.00, 90.00, 120.00 |
| R / Rfree (%) | 16.8 / 21 |
Other elements in 5q0h:
The structure of Factor Xia in Complex with the Inhibitor Methyl [(4R,5E,8S)-11-Chloro- 8-[(2,6-Difluoro-4-Methylbenzene-1-Carbonyl)Amino]-4-Methyl-2-Oxo-1, 3,4,7,8,10-Hexahydro-2H-12,9-(Azeno)-1,10-Benzodiazacyclotetradecin- 15-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 [(4R,5E,8S)-11-Chloro- 8-[(2,6-Difluoro-4-Methylbenzene-1-Carbonyl)Amino]-4-Methyl-2-Oxo-1, 3,4,7,8,10-Hexahydro-2H-12,9-(Azeno)-1,10-Benzodiazacyclotetradecin- 15-Yl]Carbamate
(pdb code 5q0h). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Factor Xia in Complex with the Inhibitor Methyl [(4R,5E,8S)-11-Chloro- 8-[(2,6-Difluoro-4-Methylbenzene-1-Carbonyl)Amino]-4-Methyl-2-Oxo-1, 3,4,7,8,10-Hexahydro-2H-12,9-(Azeno)-1,10-Benzodiazacyclotetradecin- 15-Yl]Carbamate, PDB code: 5q0h:
Jump to Fluorine binding site number: 1; 2;
In total 2 binding sites of Fluorine where determined in the Factor Xia in Complex with the Inhibitor Methyl [(4R,5E,8S)-11-Chloro- 8-[(2,6-Difluoro-4-Methylbenzene-1-Carbonyl)Amino]-4-Methyl-2-Oxo-1, 3,4,7,8,10-Hexahydro-2H-12,9-(Azeno)-1,10-Benzodiazacyclotetradecin- 15-Yl]Carbamate, PDB code: 5q0h:
Jump to Fluorine binding site number: 1; 2;
Fluorine binding site 1 out of 2 in 5q0h
Go back to
Fluorine Binding Sites List in 5q0h
Fluorine binding site 1 out
of 2 in the Factor Xia in Complex with the Inhibitor Methyl [(4R,5E,8S)-11-Chloro- 8-[(2,6-Difluoro-4-Methylbenzene-1-Carbonyl)Amino]-4-Methyl-2-Oxo-1, 3,4,7,8,10-Hexahydro-2H-12,9-(Azeno)-1,10-Benzodiazacyclotetradecin- 15-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 [(4R,5E,8S)-11-Chloro- 8-[(2,6-Difluoro-4-Methylbenzene-1-Carbonyl)Amino]-4-Methyl-2-Oxo-1, 3,4,7,8,10-Hexahydro-2H-12,9-(Azeno)-1,10-Benzodiazacyclotetradecin- 15-Yl]Carbamate within 5.0Å range:
|
Fluorine binding site 2 out of 2 in 5q0h
Go back to
Fluorine Binding Sites List in 5q0h
Fluorine binding site 2 out
of 2 in the Factor Xia in Complex with the Inhibitor Methyl [(4R,5E,8S)-11-Chloro- 8-[(2,6-Difluoro-4-Methylbenzene-1-Carbonyl)Amino]-4-Methyl-2-Oxo-1, 3,4,7,8,10-Hexahydro-2H-12,9-(Azeno)-1,10-Benzodiazacyclotetradecin- 15-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 [(4R,5E,8S)-11-Chloro- 8-[(2,6-Difluoro-4-Methylbenzene-1-Carbonyl)Amino]-4-Methyl-2-Oxo-1, 3,4,7,8,10-Hexahydro-2H-12,9-(Azeno)-1,10-Benzodiazacyclotetradecin- 15-Yl]Carbamate within 5.0Å range:
|
Reference:
J.R.Corte,
W.Yang,
T.Fang,
Y.Wang,
H.Osuna,
A.Lai,
W.R.Ewing,
K.A.Rossi,
J.E.Myers,
S.Sheriff,
Z.Lou,
J.J.Zheng,
T.W.Harper,
J.M.Bozarth,
Y.Wu,
J.M.Luettgen,
D.A.Seiffert,
M.L.Quan,
R.R.Wexler,
P.Y.S.Lam.
Macrocyclic Inhibitors of Factor Xia: Discovery of Alkyl-Substituted Macrocyclic Amide Linkers with Improved Potency. Bioorg. Med. Chem. Lett. V. 27 3833 2017.
ISSN: ESSN 1464-3405
PubMed: 28687203
DOI: 10.1016/J.BMCL.2017.06.058
Page generated: Tue Jul 15 06:04:50 2025
ISSN: ESSN 1464-3405
PubMed: 28687203
DOI: 10.1016/J.BMCL.2017.06.058
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