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Chlorine in PDB 5q0f: Factor Xia in Complex with the Inhibitor Methyl [(4R,5E,8S)-8-({(2E)- 3-[5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}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)-8-({(2E)- 3-[5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}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)-8-({(2E)- 3-[5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}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)-8-({(2E)- 3-[5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-4-Methyl- 2-Oxo-1,3,4,7,8,10-Hexahydro-2H-12,9-(Azeno)-1,10- Benzodiazacyclotetradecin-15-Yl]Carbamate, PDB code: 5q0f
was solved by
S.Sheriff,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 34.03 / 2.12 |
| Space group | P 32 2 1 |
| Cell size a, b, c (Å), α, β, γ (°) | 78.600, 78.600, 106.000, 90.00, 90.00, 120.00 |
| R / Rfree (%) | 18.5 / 19.7 |
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Factor Xia in Complex with the Inhibitor Methyl [(4R,5E,8S)-8-({(2E)- 3-[5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-4-Methyl- 2-Oxo-1,3,4,7,8,10-Hexahydro-2H-12,9-(Azeno)-1,10- Benzodiazacyclotetradecin-15-Yl]Carbamate
(pdb code 5q0f). 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 [(4R,5E,8S)-8-({(2E)- 3-[5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-4-Methyl- 2-Oxo-1,3,4,7,8,10-Hexahydro-2H-12,9-(Azeno)-1,10- Benzodiazacyclotetradecin-15-Yl]Carbamate, PDB code: 5q0f:
In total only one binding site of Chlorine was determined in the Factor Xia in Complex with the Inhibitor Methyl [(4R,5E,8S)-8-({(2E)- 3-[5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-4-Methyl- 2-Oxo-1,3,4,7,8,10-Hexahydro-2H-12,9-(Azeno)-1,10- Benzodiazacyclotetradecin-15-Yl]Carbamate, PDB code: 5q0f:
Chlorine binding site 1 out of 1 in 5q0f
Go back to
Chlorine Binding Sites List in 5q0f
Chlorine binding site 1 out
of 1 in the Factor Xia in Complex with the Inhibitor Methyl [(4R,5E,8S)-8-({(2E)- 3-[5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}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 Chlorine with other atoms in the Cl binding
site number 1 of Factor Xia in Complex with the Inhibitor Methyl [(4R,5E,8S)-8-({(2E)- 3-[5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}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: Fri Jul 26 15:14:10 2024
ISSN: ESSN 1464-3405
PubMed: 28687203
DOI: 10.1016/J.BMCL.2017.06.058
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