Chlorine »
PDB 5qjl-5qta »
5qqo »
Chlorine in PDB 5qqo: Factor Xia in Complex with the Inhibitor Methyl [(5E,8S)-8-[(6R)-6-(3- Chlorophenyl)-2-Oxo-1,3-Oxazinan-3-Yl]-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 [(5E,8S)-8-[(6R)-6-(3- Chlorophenyl)-2-Oxo-1,3-Oxazinan-3-Yl]-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 [(5E,8S)-8-[(6R)-6-(3- Chlorophenyl)-2-Oxo-1,3-Oxazinan-3-Yl]-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 [(5E,8S)-8-[(6R)-6-(3- Chlorophenyl)-2-Oxo-1,3-Oxazinan-3-Yl]-2-Oxo-1,3,4,7,8,10-Hexahydro- 2H-12,9-(Azeno)-1,10-Benzodiazacyclotetradecin-15-Yl]Carbamate, PDB code: 5qqo
was solved by
S.Sheriff,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 68.30 / 2.00 |
| Space group | P 32 2 1 |
| Cell size a, b, c (Å), α, β, γ (°) | 78.860, 78.860, 106.010, 90.00, 90.00, 120.00 |
| R / Rfree (%) | 16.2 / 18.4 |
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Factor Xia in Complex with the Inhibitor Methyl [(5E,8S)-8-[(6R)-6-(3- Chlorophenyl)-2-Oxo-1,3-Oxazinan-3-Yl]-2-Oxo-1,3,4,7,8,10-Hexahydro- 2H-12,9-(Azeno)-1,10-Benzodiazacyclotetradecin-15-Yl]Carbamate
(pdb code 5qqo). 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 [(5E,8S)-8-[(6R)-6-(3- Chlorophenyl)-2-Oxo-1,3-Oxazinan-3-Yl]-2-Oxo-1,3,4,7,8,10-Hexahydro- 2H-12,9-(Azeno)-1,10-Benzodiazacyclotetradecin-15-Yl]Carbamate, PDB code: 5qqo:
In total only one binding site of Chlorine was determined in the Factor Xia in Complex with the Inhibitor Methyl [(5E,8S)-8-[(6R)-6-(3- Chlorophenyl)-2-Oxo-1,3-Oxazinan-3-Yl]-2-Oxo-1,3,4,7,8,10-Hexahydro- 2H-12,9-(Azeno)-1,10-Benzodiazacyclotetradecin-15-Yl]Carbamate, PDB code: 5qqo:
Chlorine binding site 1 out of 1 in 5qqo
Go back to
Chlorine Binding Sites List in 5qqo
Chlorine binding site 1 out
of 1 in the Factor Xia in Complex with the Inhibitor Methyl [(5E,8S)-8-[(6R)-6-(3- Chlorophenyl)-2-Oxo-1,3-Oxazinan-3-Yl]-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 Chlorine with other atoms in the Cl binding
site number 1 of Factor Xia in Complex with the Inhibitor Methyl [(5E,8S)-8-[(6R)-6-(3- Chlorophenyl)-2-Oxo-1,3-Oxazinan-3-Yl]-2-Oxo-1,3,4,7,8,10-Hexahydro- 2H-12,9-(Azeno)-1,10-Benzodiazacyclotetradecin-15-Yl]Carbamate within 5.0Å range:
|
Reference:
C.G.Clark,
K.A.Rossi,
J.R.Corte,
T.Fang,
J.M.Smallheer,
I.De Lucca,
D.S.Nirschl,
M.J.Orwat,
D.J.P.Pinto,
Z.Hu,
Y.Wang,
W.Yang,
Y.Jeon,
W.R.Ewing,
J.E.Myers Jr.,
S.Sheriff,
Z.Lou,
J.M.Bozarth,
Y.Wu,
A.Rendina,
T.Harper,
J.Zheng,
B.Xin,
Q.Xiang,
J.M.Luettgen,
D.A.Seiffert,
R.R.Wexler,
P.Y.S.Lam.
Structure Based Design of Macrocyclic Factor Xia Inhibitors: Discovery of Cyclic P1 Linker Moieties with Improved Oral Bioavailability. Bioorg.Med.Chem.Lett. V. 29 26604 2019.
ISSN: ESSN 1464-3405
PubMed: 31445854
DOI: 10.1016/J.BMCL.2019.08.008
Page generated: Sat Dec 12 12:18:17 2020
ISSN: ESSN 1464-3405
PubMed: 31445854
DOI: 10.1016/J.BMCL.2019.08.008
Last articles
Zn in 8WB0Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
